Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/rzepa/run/65585/Gau-3117.inp -scrdir=/home/rzepa/run/65585/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 3118. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 13-Nov-2012 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=41400MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2913384.cx1b/rwf ---------------------------------------------------------------------- # rwb97xd/6-311g(d,p) integral=grid=ultrafine irc=(maxpoints=150,recal c=4,calcfc,maxcycle=40,tight,cartesian) ---------------------------------------------------------------------- 1/6=40,7=10,10=4,14=-1,18=10,26=3,38=1,42=150,44=1,71=4/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,116=1/1,2,3; 4//1; 5/5=2,38=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=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/6=40,7=10,10=4,14=-1,18=10,42=150,44=1,71=4/23(3); 2/29=1/2; 7/9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=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=1,7=6,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/6=40,7=10,14=-1,18=10,42=150,44=1,71=4/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 7/9=1,25=1,44=-1/16; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.84158 -1.25884 0.02758 O 2.75283 1.49557 -0.01581 N 1.69102 -1.28592 0.02308 C 0.55254 0.44388 -0.01918 C 1.54676 1.5347 -0.03233 O 0.64677 2.41131 -0.06161 C 4.28794 -1.19229 0.03248 H 4.55118 -0.13263 0.00935 H 4.68141 -1.6568 0.93735 H 4.68987 -1.69895 -0.84563 C -0.71388 0.05905 -0.00089 S -2.01394 1.25018 -0.02098 S -1.22808 -1.62924 0.04919 C -2.96893 -1.26086 -0.34623 C -3.33523 0.04333 0.33195 H -3.56544 -2.09355 0.03107 H -3.08754 -1.1927 -1.42852 H -3.43298 -0.08383 1.41104 H -4.2629 0.45624 -0.06869 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 = 150 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 = 40 Initial Hessian = CalcFC Hessian evaluation = Every 4 predictor steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.841584 -1.258839 0.027583 2 8 0 2.752830 1.495565 -0.015806 3 7 0 1.691023 -1.285921 0.023082 4 6 0 0.552540 0.443879 -0.019182 5 6 0 1.546764 1.534701 -0.032333 6 8 0 0.646772 2.411311 -0.061610 7 6 0 4.287936 -1.192288 0.032484 8 1 0 4.551183 -0.132633 0.009346 9 1 0 4.681407 -1.656802 0.937354 10 1 0 4.689871 -1.698954 -0.845628 11 6 0 -0.713882 0.059047 -0.000886 12 16 0 -2.013941 1.250175 -0.020976 13 16 0 -1.228079 -1.629245 0.049192 14 6 0 -2.968927 -1.260864 -0.346225 15 6 0 -3.335228 0.043329 0.331947 16 1 0 -3.565437 -2.093547 0.031067 17 1 0 -3.087538 -1.192703 -1.428523 18 1 0 -3.432977 -0.083828 1.411044 19 1 0 -4.262901 0.456236 -0.068693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.756175 0.000000 3 N 1.150889 2.977518 0.000000 4 C 2.853271 2.438715 2.071264 0.000000 5 C 3.079612 1.206815 2.824852 1.475990 0.000000 6 O 4.277283 2.296991 3.842806 1.970144 1.256697 7 C 1.447890 3.095712 2.598617 4.078344 3.867130 8 H 2.047291 2.426054 3.083955 4.040090 3.436317 9 H 2.090695 3.816457 3.148944 4.730261 4.577333 10 H 2.091019 3.826968 3.149340 4.732045 4.582259 11 C 3.791961 3.752586 2.755554 1.323727 2.699826 12 S 5.465678 4.773086 4.490042 2.690156 3.572072 13 S 4.086542 5.061255 2.939338 2.733701 4.209151 14 C 5.822523 6.359684 4.674628 3.926046 5.320260 15 C 6.319912 6.268523 5.208215 3.924089 5.117688 16 H 6.461166 7.266665 5.318147 4.837229 6.269194 17 H 6.105662 6.582739 4.995046 4.232589 5.555612 18 H 6.531825 6.541758 5.443055 4.267127 5.431463 19 H 7.309204 7.092495 6.204252 4.815712 5.909028 6 7 8 9 10 6 O 0.000000 7 C 5.123754 0.000000 8 H 4.660592 1.092109 0.000000 9 H 5.815991 1.090588 1.789203 0.000000 10 H 5.818558 1.090570 1.789854 1.783499 0.000000 11 C 2.718127 5.156077 5.268563 5.738778 5.744971 12 S 2.903322 6.758856 6.709242 7.361834 7.370109 13 S 4.455719 5.533320 5.970034 5.975920 5.985624 14 C 5.161313 7.267061 7.612581 7.767364 7.687555 15 C 4.649576 7.728458 7.894968 8.217263 8.296050 16 H 6.168066 7.904918 8.350160 8.307980 8.311101 17 H 5.366790 7.518787 7.844825 8.134450 7.815635 18 H 5.003877 7.920960 8.106415 8.279002 8.583814 19 H 5.284625 8.708885 8.834079 9.245416 9.241245 11 12 13 14 15 11 C 0.000000 12 S 1.763333 0.000000 13 S 1.765570 2.985559 0.000000 14 C 2.635650 2.706123 1.822803 0.000000 15 C 2.642439 1.823961 2.705094 1.514931 0.000000 16 H 3.572961 3.686506 2.383096 1.091574 2.170199 17 H 3.039616 3.016861 2.414912 1.090909 2.165267 18 H 3.067155 2.417418 3.017371 2.165353 1.090951 19 H 3.571820 2.385464 3.684192 2.167909 1.091596 16 17 18 19 16 H 0.000000 17 H 1.780537 0.000000 18 H 2.441486 3.067910 0.000000 19 H 2.645336 2.439183 1.780468 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2867793 0.4733956 0.3502178 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 860.4762313647 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 860.4675618126 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.38817329 A.U. after 18 cycles Convg = 0.5631D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 1.92D-10 1.67D-07 XBig12= 2.35D-01 1.44D-01. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 1.92D-10 1.67D-07 XBig12= 8.52D-02 7.77D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 1.92D-10 1.67D-07 XBig12= 3.55D-03 1.14D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 1.92D-10 1.67D-07 XBig12= 7.64D-05 1.07D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 1.92D-10 1.67D-07 XBig12= 8.72D-07 1.31D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 40 vectors produced by pass 5 Test12= 1.92D-10 1.67D-07 XBig12= 6.67D-09 1.13D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 6 vectors produced by pass 6 Test12= 1.92D-10 1.67D-07 XBig12= 4.54D-11 6.77D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 316 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.05075 -89.04884 -19.22830 -19.20232 -14.46293 Alpha occ. eigenvalues -- -10.40187 -10.38130 -10.37325 -10.36416 -10.34537 Alpha occ. eigenvalues -- -10.34295 -10.33716 -8.09094 -8.08878 -6.04055 Alpha occ. eigenvalues -- -6.03845 -6.03634 -6.03407 -6.02957 -6.02741 Alpha occ. eigenvalues -- -1.16902 -1.09090 -1.04824 -0.99774 -0.90925 Alpha occ. eigenvalues -- -0.88981 -0.87060 -0.79952 -0.72053 -0.69928 Alpha occ. eigenvalues -- -0.61931 -0.59866 -0.59435 -0.57487 -0.56502 Alpha occ. eigenvalues -- -0.54996 -0.54315 -0.53093 -0.52839 -0.51331 Alpha occ. eigenvalues -- -0.50399 -0.48259 -0.46183 -0.45363 -0.44256 Alpha occ. eigenvalues -- -0.44137 -0.41059 -0.36038 -0.35575 -0.34464 Alpha occ. eigenvalues -- -0.33642 -0.30932 Alpha virt. eigenvalues -- -0.01758 0.02930 0.06061 0.08626 0.10079 Alpha virt. eigenvalues -- 0.11007 0.11354 0.11994 0.13220 0.13781 Alpha virt. eigenvalues -- 0.16934 0.17902 0.18334 0.18698 0.19526 Alpha virt. eigenvalues -- 0.21711 0.23666 0.24841 0.25378 0.27094 Alpha virt. eigenvalues -- 0.27811 0.29002 0.30050 0.30768 0.32918 Alpha virt. eigenvalues -- 0.34885 0.35755 0.36965 0.38268 0.38615 Alpha virt. eigenvalues -- 0.39550 0.40284 0.44969 0.46699 0.47410 Alpha virt. eigenvalues -- 0.49498 0.51132 0.53053 0.53513 0.55807 Alpha virt. eigenvalues -- 0.55997 0.57236 0.60056 0.60313 0.61561 Alpha virt. eigenvalues -- 0.61818 0.62501 0.62637 0.63899 0.64965 Alpha virt. eigenvalues -- 0.65281 0.66871 0.68371 0.69989 0.70281 Alpha virt. eigenvalues -- 0.72413 0.73857 0.75820 0.76492 0.77079 Alpha virt. eigenvalues -- 0.81852 0.82425 0.85313 0.87158 0.89332 Alpha virt. eigenvalues -- 0.90195 0.92333 0.93330 0.94051 0.94481 Alpha virt. eigenvalues -- 0.94658 0.96881 0.97932 0.99250 1.01305 Alpha virt. eigenvalues -- 1.01632 1.05407 1.06221 1.07198 1.08612 Alpha virt. eigenvalues -- 1.09424 1.10664 1.11509 1.16334 1.17672 Alpha virt. eigenvalues -- 1.18094 1.18743 1.21271 1.21983 1.29507 Alpha virt. eigenvalues -- 1.30695 1.32213 1.33359 1.39827 1.42723 Alpha virt. eigenvalues -- 1.46342 1.46703 1.48502 1.49198 1.51083 Alpha virt. eigenvalues -- 1.53321 1.55457 1.56738 1.56977 1.57265 Alpha virt. eigenvalues -- 1.57718 1.59470 1.62025 1.64371 1.65687 Alpha virt. eigenvalues -- 1.67099 1.67881 1.70219 1.71499 1.74428 Alpha virt. eigenvalues -- 1.74651 1.75904 1.78022 1.80893 1.84521 Alpha virt. eigenvalues -- 1.85326 1.89763 1.89913 1.90588 1.94714 Alpha virt. eigenvalues -- 1.97248 1.99202 1.99436 2.02650 2.03368 Alpha virt. eigenvalues -- 2.06712 2.09732 2.14679 2.16291 2.17429 Alpha virt. eigenvalues -- 2.19519 2.19819 2.22722 2.25981 2.27340 Alpha virt. eigenvalues -- 2.31775 2.34539 2.37175 2.44450 2.47638 Alpha virt. eigenvalues -- 2.49508 2.49684 2.50075 2.52617 2.56596 Alpha virt. eigenvalues -- 2.56805 2.61082 2.62435 2.65795 2.66575 Alpha virt. eigenvalues -- 2.69791 2.75631 2.76932 2.78377 2.78993 Alpha virt. eigenvalues -- 2.81545 2.85828 2.89590 2.90818 2.91927 Alpha virt. eigenvalues -- 2.93102 2.98202 2.99290 3.03721 3.04463 Alpha virt. eigenvalues -- 3.04839 3.05992 3.13187 3.16993 3.21619 Alpha virt. eigenvalues -- 3.25421 3.30665 3.32150 3.32305 3.34342 Alpha virt. eigenvalues -- 3.45980 3.50303 3.56198 3.61499 3.74492 Alpha virt. eigenvalues -- 3.77987 3.85040 3.86668 3.88920 3.97244 Alpha virt. eigenvalues -- 4.00120 4.01357 4.09486 4.13178 4.16269 Alpha virt. eigenvalues -- 4.67753 5.00120 5.05904 5.12403 5.21052 Alpha virt. eigenvalues -- 5.61634 5.90924 7.82605 7.91221 17.35282 Alpha virt. eigenvalues -- 17.36337 17.47218 17.49300 17.57359 17.57941 Alpha virt. eigenvalues -- 23.42432 23.91721 23.91912 23.96482 24.08456 Alpha virt. eigenvalues -- 24.36240 24.44779 35.94705 50.06402 50.15375 Alpha virt. eigenvalues -- 189.02580 189.12222 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.708175 0.022375 0.919118 -0.049324 -0.001255 0.001093 2 O 0.022375 7.867876 -0.011852 -0.102601 0.669761 -0.052800 3 N 0.919118 -0.011852 6.505268 0.059070 -0.013524 0.001705 4 C -0.049324 -0.102601 0.059070 5.659784 0.114443 -0.029262 5 C -0.001255 0.669761 -0.013524 0.114443 4.323059 0.457938 6 O 0.001093 -0.052800 0.001705 -0.029262 0.457938 8.012981 7 C 0.276854 -0.005966 -0.051373 -0.003056 0.001312 0.000005 8 H -0.031364 0.019744 -0.002258 0.001473 -0.000934 0.000041 9 H -0.032170 0.000274 -0.000890 -0.000114 0.000058 0.000002 10 H -0.032450 0.000282 -0.000889 -0.000113 0.000058 0.000002 11 C -0.000072 0.003734 -0.059420 0.522377 -0.054865 -0.044362 12 S 0.000006 0.000175 0.001671 -0.083889 -0.009149 0.021592 13 S -0.000826 0.000041 0.014461 -0.082470 0.001948 0.002221 14 C 0.000017 0.000000 0.000484 0.008077 0.000022 -0.000008 15 C -0.000001 0.000001 -0.000024 0.009529 0.000004 0.000492 16 H -0.000001 0.000000 0.000010 -0.000165 0.000002 0.000001 17 H 0.000001 0.000000 0.000029 0.000390 -0.000009 -0.000005 18 H -0.000001 0.000000 0.000002 -0.000021 -0.000014 0.000007 19 H 0.000000 0.000000 0.000002 -0.000206 -0.000008 0.000006 7 8 9 10 11 12 1 C 0.276854 -0.031364 -0.032170 -0.032450 -0.000072 0.000006 2 O -0.005966 0.019744 0.000274 0.000282 0.003734 0.000175 3 N -0.051373 -0.002258 -0.000890 -0.000889 -0.059420 0.001671 4 C -0.003056 0.001473 -0.000114 -0.000113 0.522377 -0.083889 5 C 0.001312 -0.000934 0.000058 0.000058 -0.054865 -0.009149 6 O 0.000005 0.000041 0.000002 0.000002 -0.044362 0.021592 7 C 4.855076 0.394131 0.401215 0.401430 -0.000358 0.000004 8 H 0.394131 0.436190 -0.013362 -0.013447 -0.000032 -0.000007 9 H 0.401215 -0.013362 0.494791 -0.018741 0.000009 -0.000001 10 H 0.401430 -0.013447 -0.018741 0.495028 0.000009 0.000000 11 C -0.000358 -0.000032 0.000009 0.000009 5.577902 0.252757 12 S 0.000004 -0.000007 -0.000001 0.000000 0.252757 15.504656 13 S 0.000215 -0.000008 -0.000027 -0.000025 0.234725 -0.068466 14 C 0.000000 0.000000 0.000000 0.000000 -0.053086 -0.065322 15 C 0.000000 0.000000 0.000000 0.000000 -0.050519 0.239174 16 H 0.000000 0.000000 0.000000 0.000000 0.003681 0.007662 17 H 0.000000 0.000000 0.000000 0.000000 -0.003604 0.002917 18 H 0.000000 0.000000 0.000000 0.000000 -0.003719 -0.052239 19 H 0.000000 0.000000 0.000000 0.000000 0.003778 -0.041226 13 14 15 16 17 18 1 C -0.000826 0.000017 -0.000001 -0.000001 0.000001 -0.000001 2 O 0.000041 0.000000 0.000001 0.000000 0.000000 0.000000 3 N 0.014461 0.000484 -0.000024 0.000010 0.000029 0.000002 4 C -0.082470 0.008077 0.009529 -0.000165 0.000390 -0.000021 5 C 0.001948 0.000022 0.000004 0.000002 -0.000009 -0.000014 6 O 0.002221 -0.000008 0.000492 0.000001 -0.000005 0.000007 7 C 0.000215 0.000000 0.000000 0.000000 0.000000 0.000000 8 H -0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 9 H -0.000027 0.000000 0.000000 0.000000 0.000000 0.000000 10 H -0.000025 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.234725 -0.053086 -0.050519 0.003681 -0.003604 -0.003719 12 S -0.068466 -0.065322 0.239174 0.007662 0.002917 -0.052239 13 S 15.535294 0.255768 -0.070836 -0.040238 -0.053936 0.002316 14 C 0.255768 5.273583 0.255143 0.395937 0.385808 -0.042284 15 C -0.070836 0.255143 5.293705 -0.013933 -0.042952 0.386341 16 H -0.040238 0.395937 -0.013933 0.506144 -0.028730 -0.002253 17 H -0.053936 0.385808 -0.042952 -0.028730 0.544413 0.006388 18 H 0.002316 -0.042284 0.386341 -0.002253 0.006388 0.544118 19 H 0.008461 -0.014357 0.395998 -0.005063 -0.002895 -0.029907 19 1 C 0.000000 2 O 0.000000 3 N 0.000002 4 C -0.000206 5 C -0.000008 6 O 0.000006 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.003778 12 S -0.041226 13 S 0.008461 14 C -0.014357 15 C 0.395998 16 H -0.005063 17 H -0.002895 18 H -0.029907 19 H 0.506965 Mulliken atomic charges: 1 1 C 0.219825 2 O -0.411044 3 N -0.361591 4 C -0.023921 5 C 0.511154 6 O -0.371650 7 C -0.269490 8 H 0.209833 9 H 0.168957 10 H 0.168858 11 C -0.328935 12 S 0.289682 13 S 0.261380 14 C -0.399783 15 C -0.402122 16 H 0.176945 17 H 0.192183 18 H 0.191267 19 H 0.178451 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.219825 2 O -0.411044 3 N -0.361591 4 C -0.023921 5 C 0.511154 6 O -0.371650 7 C 0.278158 11 C -0.328935 12 S 0.289682 13 S 0.261380 14 C -0.030654 15 C -0.032405 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.431349 2 O 0.361902 3 N -1.697587 4 C -0.083649 5 C -0.558970 6 O -0.082576 7 C -1.299858 8 H 0.330118 9 H 0.679023 10 H 0.683173 11 C -0.128591 12 S 0.169676 13 S 0.139221 14 C -1.051689 15 C -1.119284 16 H 0.713845 17 H 0.375567 18 H 0.384575 19 H 0.753756 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.431349 2 O 0.361902 3 N -1.697587 4 C -0.083649 5 C -0.558970 6 O -0.082576 7 C 0.392456 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.128591 12 S 0.169676 13 S 0.139221 14 C 0.037722 15 C 0.019048 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2999.9521 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7375 Y= -5.5730 Z= 0.0667 Tot= 5.8379 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.9553 YY= -92.6854 ZZ= -83.1481 XY= -9.8863 XZ= 0.2711 YZ= 0.5007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 23.9743 YY= -16.7558 ZZ= -7.2185 XY= -9.8863 XZ= 0.2711 YZ= 0.5007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.6478 YYY= -21.0912 ZZZ= -0.2348 XYY= -5.8083 XXY= -57.1362 XXZ= 1.4208 XZZ= 6.9852 YZZ= 1.8945 YYZ= -0.0768 XYZ= -1.4656 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2227.6300 YYYY= -1054.8019 ZZZZ= -120.6688 XXXY= -166.9838 XXXZ= 2.6230 YYYX= -8.3181 YYYZ= -1.5919 ZZZX= 0.0054 ZZZY= 2.0349 XXYY= -595.3407 XXZZ= -471.6647 YYZZ= -189.6900 XXYZ= 1.5936 YYXZ= 1.8923 ZZXY= 0.7541 N-N= 8.604675618126D+02 E-N=-4.727989105450D+03 KE= 1.269807972901D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 191.157 1.071 162.834 0.639 -3.229 82.457 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000965 0.000002766 0.000001251 2 8 -0.000002123 0.000003126 -0.000001998 3 7 0.000001559 0.000001730 0.000001437 4 6 -0.000000728 0.000000368 -0.000000581 5 6 -0.000001586 0.000001308 -0.000001841 6 8 -0.000002915 0.000000485 -0.000003133 7 6 0.000002001 0.000004329 0.000001015 8 1 -0.000000160 0.000000699 0.000000175 9 1 0.000000314 0.000002647 -0.000000242 10 1 0.000000274 0.000002283 0.000001696 11 6 0.000000056 -0.000000826 -0.000000207 12 16 -0.000002343 -0.000003740 -0.000002439 13 16 0.000002498 -0.000002166 0.000002690 14 6 0.000001187 -0.000003532 0.000001268 15 6 -0.000000132 -0.000003224 -0.000000137 16 1 0.000000863 -0.000001496 0.000000856 17 1 0.000000466 -0.000001994 0.000000534 18 1 -0.000000015 -0.000000867 -0.000000099 19 1 -0.000000182 -0.000001896 -0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004329 RMS 0.000001804 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.1000 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.645536 -0.944887 0.026507 2 8 0 2.556763 1.795003 -0.016324 3 7 0 1.493343 -0.954554 0.020742 4 6 0 0.376569 0.715640 -0.018151 5 6 0 1.347370 1.844602 -0.032773 6 8 0 0.462196 2.728675 -0.063384 7 6 0 4.093193 -0.888193 0.031842 8 1 0 4.357649 0.171896 0.008688 9 1 0 4.487168 -1.352352 0.936793 10 1 0 4.495621 -1.394496 -0.846400 11 6 0 -0.899985 0.356014 -0.000943 12 16 0 -2.196271 1.552534 -0.020795 13 16 0 -1.422582 -1.329049 0.049696 14 6 0 -3.161024 -0.956647 -0.347179 15 6 0 -3.523794 0.348551 0.330895 16 1 0 -3.758372 -1.788532 0.030141 17 1 0 -3.278869 -0.888064 -1.429471 18 1 0 -3.623210 0.221302 1.409943 19 1 0 -4.451302 0.762557 -0.069829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.741662 0.000000 3 N 1.152248 2.948271 0.000000 4 C 2.812037 2.432751 2.009538 0.000000 5 C 3.077336 1.210522 2.803470 1.489034 0.000000 6 O 4.274355 2.293724 3.825771 2.015364 1.251422 7 C 1.448777 3.092326 2.600721 4.048218 3.874518 8 H 2.044225 2.424519 3.077870 4.018131 3.444045 9 H 2.094340 3.813232 3.156007 4.699524 4.584638 10 H 2.094500 3.823755 3.155814 4.701623 4.589688 11 C 3.776746 3.744334 2.728750 1.326355 2.695832 12 S 5.448159 4.759217 4.460994 2.705532 3.555676 13 S 4.086282 5.059570 2.940018 2.724390 4.213252 14 C 5.818584 6.354065 4.668887 3.926750 5.317091 15 C 6.310805 6.259869 5.192874 3.933119 5.108685 16 H 6.459240 7.261186 5.317529 4.834350 6.266755 17 H 6.100956 6.576506 4.988140 4.233901 5.551604 18 H 6.524650 6.534741 5.430619 4.275751 5.424314 19 H 7.299983 7.083910 6.188334 4.828376 5.898880 6 7 8 9 10 6 O 0.000000 7 C 5.125910 0.000000 8 H 4.660136 1.092823 0.000000 9 H 5.818551 1.090686 1.789270 0.000000 10 H 5.820840 1.090688 1.789916 1.783711 0.000000 11 C 2.736596 5.145965 5.260866 5.728811 5.735124 12 S 2.907330 6.746649 6.697828 7.350081 7.358535 13 S 4.475523 5.533394 5.972068 5.976004 5.986017 14 C 5.175892 7.264435 7.611222 7.765308 7.685386 15 C 4.659245 7.722530 7.890005 8.211924 8.290673 16 H 6.182807 7.903018 8.349463 8.306696 8.309753 17 H 5.379829 7.515499 7.842718 8.131795 7.812755 18 H 5.014793 7.916629 8.103089 8.275172 8.580052 19 H 5.292270 8.703086 8.829081 9.240258 9.235983 11 12 13 14 15 11 C 0.000000 12 S 1.764203 0.000000 13 S 1.764967 2.984474 0.000000 14 C 2.637282 2.708000 1.821641 0.000000 15 C 2.644720 1.826357 2.703425 1.514902 0.000000 16 H 3.573572 3.688560 2.380635 1.091434 2.170853 17 H 3.040972 3.018759 2.414167 1.090846 2.165200 18 H 3.069967 2.419781 3.016060 2.165330 1.091063 19 H 3.575175 2.389902 3.682696 2.167349 1.091903 16 17 18 19 16 H 0.000000 17 H 1.780795 0.000000 18 H 2.441629 3.067822 0.000000 19 H 2.645412 2.438807 1.780005 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2880233 0.4745314 0.3509323 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 860.9311304222 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 860.9224738789 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.38855734 A.U. after 15 cycles Convg = 0.3467D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000816917 0.001334705 -0.000052158 2 8 -0.000569500 -0.000728683 0.000025405 3 7 -0.001332771 0.004411006 -0.000244044 4 6 0.002565143 -0.004784683 0.000245824 5 6 -0.001106885 0.000386403 0.000030068 6 8 0.000730852 0.001496628 -0.000137866 7 6 -0.000500470 -0.000155626 0.000010011 8 1 -0.000331220 -0.000013704 0.000004225 9 1 -0.000400822 -0.000040577 0.000021882 10 1 -0.000401746 -0.000040920 -0.000011404 11 6 0.000899827 -0.001148942 0.000090532 12 16 0.001236181 -0.000304250 0.000106766 13 16 -0.000446375 -0.000582795 0.000164994 14 6 -0.000126707 -0.000105991 -0.000032406 15 6 0.000354835 0.000043173 -0.000048354 16 1 -0.000228168 0.000027995 -0.000031008 17 1 -0.000017930 -0.000028439 -0.000035011 18 1 0.000123598 0.000040389 -0.000049499 19 1 0.000369073 0.000194309 -0.000057957 ------------------------------------------------------------------- Cartesian Forces: Max 0.004784683 RMS 0.001057641 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.645194 -0.944899 0.026519 2 8 0 2.557117 1.795224 -0.016337 3 7 0 1.492907 -0.953589 0.020754 4 6 0 0.376890 0.715890 -0.018189 5 6 0 1.347704 1.843986 -0.032785 6 8 0 0.461717 2.727578 -0.063328 7 6 0 4.093097 -0.888270 0.031845 8 1 0 4.357627 0.171877 0.008687 9 1 0 4.487265 -1.352328 0.936785 10 1 0 4.495718 -1.394475 -0.846387 11 6 0 -0.899744 0.356217 -0.000967 12 16 0 -2.196390 1.552606 -0.020847 13 16 0 -1.422428 -1.328801 0.049660 14 6 0 -3.160974 -0.956649 -0.347166 15 6 0 -3.523868 0.348523 0.330900 16 1 0 -3.758272 -1.788560 0.030158 17 1 0 -3.278862 -0.888072 -1.429458 18 1 0 -3.623268 0.221283 1.409961 19 1 0 -4.451431 0.762461 -0.069806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.741873 0.000000 3 N 1.152334 2.947863 0.000000 4 C 2.811659 2.432767 2.008525 0.000000 5 C 3.076504 1.210508 2.801852 1.488386 0.000000 6 O 4.273491 2.293947 3.823795 2.013981 1.251655 7 C 1.449020 3.092362 2.601034 4.047967 3.873833 8 H 2.044488 2.424401 3.077895 4.017828 3.443444 9 H 2.094709 3.813266 3.156625 4.699435 4.584030 10 H 2.094880 3.823786 3.156451 4.701521 4.589070 11 C 3.776274 3.744446 2.727791 1.326445 2.695458 12 S 5.448000 4.759697 4.460231 2.705895 3.556072 13 S 4.085764 5.059711 2.939524 2.724502 4.212720 14 C 5.818193 6.354433 4.668403 3.927097 5.317008 15 C 6.310540 6.260344 5.192276 3.933540 5.108903 16 H 6.458804 7.261530 5.317156 4.834684 6.266605 17 H 6.100618 6.576903 4.987704 4.234253 5.551572 18 H 6.524378 6.535195 5.430052 4.276156 5.424504 19 H 7.299757 7.084435 6.187745 4.828822 5.899241 6 7 8 9 10 6 O 0.000000 7 C 5.125460 0.000000 8 H 4.659925 1.092897 0.000000 9 H 5.818152 1.090703 1.789238 0.000000 10 H 5.820452 1.090705 1.789882 1.783690 0.000000 11 C 2.735109 5.145706 5.260611 5.728732 5.735039 12 S 2.906527 6.746725 6.697942 7.350302 7.358743 13 S 4.474034 5.533119 5.971830 5.975953 5.985956 14 C 5.174745 7.264287 7.611147 7.765349 7.685430 15 C 4.658348 7.722516 7.890056 8.212079 8.290827 16 H 6.181630 7.902817 8.349346 8.306693 8.309752 17 H 5.378770 7.515397 7.842685 8.131874 7.812842 18 H 5.013900 7.916603 8.103128 8.275318 8.580192 19 H 5.291574 8.703115 8.829182 9.240446 9.236175 11 12 13 14 15 11 C 0.000000 12 S 1.764379 0.000000 13 S 1.764949 2.984375 0.000000 14 C 2.637542 2.708001 1.821677 0.000000 15 C 2.645037 1.826401 2.703435 1.514906 0.000000 16 H 3.573823 3.688559 2.380740 1.091428 2.170833 17 H 3.041224 3.018748 2.414203 1.090851 2.165192 18 H 3.070261 2.419837 3.016103 2.165349 1.091075 19 H 3.575507 2.389966 3.682731 2.167383 1.091917 16 17 18 19 16 H 0.000000 17 H 1.780784 0.000000 18 H 2.441629 3.067831 0.000000 19 H 2.645406 2.438818 1.780011 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2885047 0.4745370 0.3509710 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 860.9752263283 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 860.9665701690 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.38855894 A.U. after 11 cycles Convg = 0.4716D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000865904 0.001383192 -0.000053146 2 8 -0.000597759 -0.000732028 0.000021658 3 7 -0.001066990 0.004302353 -0.000243295 4 6 0.002417397 -0.004938635 0.000246833 5 6 -0.001166348 0.000581652 0.000035938 6 8 0.000853994 0.001540153 -0.000143394 7 6 -0.000572046 -0.000130868 0.000009201 8 1 -0.000366433 -0.000055995 0.000005244 9 1 -0.000430366 -0.000046409 0.000015585 10 1 -0.000432529 -0.000046606 -0.000004885 11 6 0.000827801 -0.001091224 0.000087382 12 16 0.001302772 -0.000346757 0.000117141 13 16 -0.000439976 -0.000611830 0.000166966 14 6 -0.000113077 -0.000086271 -0.000034160 15 6 0.000375879 0.000055205 -0.000052604 16 1 -0.000219198 0.000019604 -0.000027348 17 1 -0.000014493 -0.000029221 -0.000032704 18 1 0.000127768 0.000041959 -0.000056245 19 1 0.000379507 0.000191725 -0.000058166 ------------------------------------------------------------------- Cartesian Forces: Max 0.004938635 RMS 0.001059450 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000865 Magnitude of corrector gradient = 0.0079742802 Magnitude of analytic gradient = 0.0079986739 Magnitude of difference = 0.0000831824 Angle between gradients (degrees)= 0.5705 Pt 1 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09981 NET REACTION COORDINATE UP TO THIS POINT = 0.09981 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.639778 -0.935691 0.026172 2 8 0 2.552953 1.790398 -0.016203 3 7 0 1.485777 -0.925323 0.019149 4 6 0 0.392693 0.683134 -0.016567 5 6 0 1.340150 1.847972 -0.032542 6 8 0 0.467432 2.737939 -0.064276 7 6 0 4.089298 -0.889135 0.031908 8 1 0 4.355146 0.171493 0.008720 9 1 0 4.484336 -1.352655 0.936887 10 1 0 4.492769 -1.394805 -0.846416 11 6 0 -0.894305 0.348929 -0.000399 12 16 0 -2.187742 1.550344 -0.020047 13 16 0 -1.425347 -1.332854 0.050755 14 6 0 -3.161681 -0.957216 -0.347391 15 6 0 -3.521353 0.348897 0.330546 16 1 0 -3.759642 -1.788437 0.029993 17 1 0 -3.278939 -0.888263 -1.429671 18 1 0 -3.622413 0.221569 1.409577 19 1 0 -4.448909 0.763701 -0.070194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.727800 0.000000 3 N 1.154070 2.918091 0.000000 4 C 2.769804 2.427500 1.945055 0.000000 5 C 3.072664 1.214278 2.777597 1.501592 0.000000 6 O 4.268820 2.291188 3.803087 2.056717 1.246870 7 C 1.450278 3.089105 2.603804 4.017370 3.879913 8 H 2.041726 2.422679 3.071871 3.995428 3.449998 9 H 2.098965 3.810171 3.164840 4.668517 4.590176 10 H 2.098992 3.820689 3.164114 4.670878 4.595324 11 C 3.760412 3.736531 2.699794 1.329781 2.690901 12 S 5.430236 4.746771 4.430034 2.722263 3.540447 13 S 4.084555 5.058266 2.939681 2.715513 4.215752 14 C 5.813514 6.349497 4.661999 3.928584 5.313633 15 C 6.300980 6.252627 5.176094 3.943597 5.100320 16 H 6.455988 7.256656 5.315967 4.832465 6.263806 17 H 6.095321 6.571459 4.980258 4.236394 5.547516 18 H 6.516755 6.529105 5.416849 4.285792 5.417742 19 H 7.290179 7.076940 6.171003 4.842569 5.889844 6 7 8 9 10 6 O 0.000000 7 C 5.126679 0.000000 8 H 4.659002 1.093685 0.000000 9 H 5.819863 1.090822 1.789193 0.000000 10 H 5.821912 1.090846 1.789829 1.783821 0.000000 11 C 2.750595 5.135186 5.252456 5.718712 5.725113 12 S 2.909001 6.734611 6.686662 7.338921 7.347518 13 S 4.490790 5.532499 5.973184 5.975783 5.986054 14 C 5.186983 7.261212 7.609435 7.763203 7.683171 15 C 4.666241 7.716470 7.885067 8.206947 8.285643 16 H 6.193958 7.900291 8.348147 8.305152 8.308148 17 H 5.389706 7.511799 7.840364 8.129249 7.810007 18 H 5.023066 7.912150 8.099775 8.271699 8.576616 19 H 5.297929 8.697314 8.824303 9.235586 9.231212 11 12 13 14 15 11 C 0.000000 12 S 1.765436 0.000000 13 S 1.764374 2.983134 0.000000 14 C 2.639587 2.709902 1.820572 0.000000 15 C 2.647812 1.828909 2.701816 1.514891 0.000000 16 H 3.574831 3.690641 2.378428 1.091285 2.171477 17 H 3.043016 3.020687 2.413529 1.090795 2.165108 18 H 3.073569 2.422344 3.014917 2.165351 1.091208 19 H 3.579402 2.394618 3.681317 2.166876 1.092252 16 17 18 19 16 H 0.000000 17 H 1.781012 0.000000 18 H 2.441763 3.067740 0.000000 19 H 2.645475 2.438441 1.779530 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2905340 0.4756807 0.3517477 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 861.5288154968 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 861.5201714991 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.38978107 A.U. after 15 cycles Convg = 0.4711D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002179244 0.003029485 -0.000114147 2 8 -0.001043479 -0.001497021 0.000052293 3 7 -0.002351920 0.009343494 -0.000497328 4 6 0.005224829 -0.009743560 0.000486156 5 6 -0.002185390 0.000560034 0.000070828 6 8 0.001457689 0.002898250 -0.000269209 7 6 -0.001176062 -0.000331592 0.000019553 8 1 -0.000766553 -0.000086283 0.000008187 9 1 -0.000877973 -0.000103102 0.000042608 10 1 -0.000884178 -0.000103392 -0.000023378 11 6 0.002077292 -0.002398909 0.000182307 12 16 0.002617350 -0.000702844 0.000244008 13 16 -0.001045468 -0.001232949 0.000334273 14 6 -0.000236263 -0.000199406 -0.000063068 15 6 0.000788813 0.000101995 -0.000113843 16 1 -0.000445104 0.000046903 -0.000055123 17 1 -0.000023688 -0.000051887 -0.000065530 18 1 0.000270168 0.000086820 -0.000117759 19 1 0.000779180 0.000383964 -0.000120830 ------------------------------------------------------------------- Cartesian Forces: Max 0.009743560 RMS 0.002193422 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.639461 -0.935517 0.026169 2 8 0 2.553243 1.790447 -0.016197 3 7 0 1.485504 -0.924675 0.019155 4 6 0 0.392896 0.683577 -0.016595 5 6 0 1.340407 1.847384 -0.032546 6 8 0 0.467138 2.737260 -0.064236 7 6 0 4.089209 -0.889182 0.031906 8 1 0 4.355131 0.171486 0.008718 9 1 0 4.484369 -1.352649 0.936885 10 1 0 4.492802 -1.394799 -0.846419 11 6 0 -0.893993 0.348917 -0.000401 12 16 0 -2.187778 1.550320 -0.020060 13 16 0 -1.425396 -1.332782 0.050746 14 6 0 -3.161690 -0.957218 -0.347388 15 6 0 -3.521362 0.348885 0.330544 16 1 0 -3.759644 -1.788438 0.029993 17 1 0 -3.278941 -0.888257 -1.429668 18 1 0 -3.622420 0.221561 1.409580 19 1 0 -4.448936 0.763681 -0.070187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.727656 0.000000 3 N 1.154030 2.917740 0.000000 4 C 2.769539 2.427398 1.944619 0.000000 5 C 3.071730 1.214281 2.776335 1.500827 0.000000 6 O 4.268073 2.291417 3.801814 2.055577 1.247189 7 C 1.450500 3.089000 2.603979 4.017294 3.879286 8 H 2.041882 2.422490 3.071879 3.995270 3.449478 9 H 2.099307 3.810075 3.165215 4.668564 4.589609 10 H 2.099338 3.820596 3.164503 4.670919 4.594751 11 C 3.759757 3.736534 2.698967 1.329790 2.690535 12 S 5.429895 4.747100 4.429462 2.722340 3.540692 13 S 4.084298 5.058519 2.939539 2.715957 4.215456 14 C 5.813207 6.349788 4.661740 3.928958 5.313549 15 C 6.300641 6.252931 5.175676 3.943848 5.100405 16 H 6.455698 7.256934 5.315805 4.832868 6.263676 17 H 6.095012 6.571736 4.979994 4.236723 5.547437 18 H 6.516426 6.529399 5.416458 4.286047 5.417811 19 H 7.289851 7.077264 6.170584 4.842791 5.890019 6 7 8 9 10 6 O 0.000000 7 C 5.126375 0.000000 8 H 4.658863 1.093740 0.000000 9 H 5.819600 1.090844 1.789185 0.000000 10 H 5.821657 1.090867 1.789822 1.783822 0.000000 11 C 2.749715 5.134806 5.252130 5.718444 5.724845 12 S 2.908498 6.734571 6.686679 7.338973 7.347567 13 S 4.490005 5.532451 5.973197 5.975865 5.986136 14 C 5.186303 7.261132 7.609428 7.763243 7.683213 15 C 4.665653 7.716397 7.885061 8.206985 8.285680 16 H 6.193263 7.900200 8.348133 8.305186 8.308183 17 H 5.389052 7.511713 7.840349 8.129281 7.810042 18 H 5.022485 7.912077 8.099768 8.271735 8.576653 19 H 5.297437 8.697259 8.824314 9.235637 9.231265 11 12 13 14 15 11 C 0.000000 12 S 1.765683 0.000000 13 S 1.764403 2.983038 0.000000 14 C 2.639856 2.709870 1.820515 0.000000 15 C 2.648130 1.828883 2.701733 1.514880 0.000000 16 H 3.575076 3.690605 2.378396 1.091279 2.171465 17 H 3.043252 3.020643 2.413473 1.090795 2.165094 18 H 3.073854 2.422327 3.014851 2.165347 1.091212 19 H 3.579738 2.394608 3.681246 2.166873 1.092261 16 17 18 19 16 H 0.000000 17 H 1.781013 0.000000 18 H 2.441759 3.067735 0.000000 19 H 2.645462 2.438437 1.779532 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2908787 0.4756835 0.3517748 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 861.5609298060 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 861.5522862072 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.38978351 A.U. after 10 cycles Convg = 0.6986D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001939895 0.003018220 -0.000111474 2 8 -0.001087950 -0.001502917 0.000048562 3 7 -0.002377385 0.009256993 -0.000497805 4 6 0.005117820 -0.009943726 0.000487588 5 6 -0.002269099 0.000874372 0.000072275 6 8 0.001632064 0.002805926 -0.000269413 7 6 -0.001248671 -0.000292629 0.000018079 8 1 -0.000780939 -0.000121899 0.000009034 9 1 -0.000907107 -0.000104035 0.000033223 10 1 -0.000913673 -0.000104029 -0.000014282 11 6 0.001900473 -0.002294164 0.000178589 12 16 0.002693086 -0.000740955 0.000245321 13 16 -0.000958880 -0.001241860 0.000341683 14 6 -0.000236286 -0.000176055 -0.000070592 15 6 0.000787612 0.000109434 -0.000112286 16 1 -0.000441106 0.000040720 -0.000053158 17 1 -0.000025271 -0.000052447 -0.000066181 18 1 0.000270462 0.000085797 -0.000119571 19 1 0.000784744 0.000383254 -0.000119591 ------------------------------------------------------------------- Cartesian Forces: Max 0.009943726 RMS 0.002195971 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000001901 Magnitude of corrector gradient = 0.0165542724 Magnitude of analytic gradient = 0.0165792139 Magnitude of difference = 0.0002103379 Angle between gradients (degrees)= 0.7223 Pt 2 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 0.19975 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.633454 -0.925826 0.025818 2 8 0 2.549737 1.785697 -0.016049 3 7 0 1.477843 -0.895064 0.017572 4 6 0 0.409043 0.651661 -0.015054 5 6 0 1.333449 1.850229 -0.032303 6 8 0 0.472335 2.746023 -0.065084 7 6 0 4.085136 -0.890098 0.031963 8 1 0 4.352607 0.171055 0.008746 9 1 0 4.481396 -1.352974 0.936961 10 1 0 4.489805 -1.395124 -0.846437 11 6 0 -0.888039 0.341692 0.000162 12 16 0 -2.179135 1.547961 -0.019280 13 16 0 -1.428343 -1.336695 0.051832 14 6 0 -3.162410 -0.957774 -0.347611 15 6 0 -3.518843 0.349241 0.330186 16 1 0 -3.761023 -1.788309 0.029824 17 1 0 -3.279021 -0.888421 -1.429879 18 1 0 -3.621558 0.221830 1.409197 19 1 0 -4.446433 0.764895 -0.070564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.713138 0.000000 3 N 1.156050 2.887311 0.000000 4 C 2.727295 2.422521 1.880361 0.000000 5 C 3.065921 1.218107 2.749540 1.513733 0.000000 6 O 4.261592 2.289154 3.778279 2.095915 1.242996 7 C 1.452135 3.085391 2.607338 3.986589 3.883981 8 H 2.039345 2.420336 3.066098 3.972813 3.454942 9 H 2.104169 3.806677 3.174317 4.637775 4.594514 10 H 2.104070 3.817202 3.173088 4.640382 4.599752 11 C 3.742749 3.728769 2.669694 1.333692 2.685470 12 S 5.411346 4.734845 4.398093 2.738985 3.525590 13 S 4.082607 5.057573 2.939749 2.708140 4.217945 14 C 5.807969 6.345485 4.655023 3.931431 5.310089 15 C 6.290404 6.245874 5.158768 3.954609 5.092062 16 H 6.452382 7.252676 5.314486 4.831659 6.260708 17 H 6.089155 6.566904 4.972214 4.239740 5.543311 18 H 6.508151 6.523947 5.402589 4.296393 5.411257 19 H 7.279604 7.070460 6.153071 4.857114 5.881025 6 7 8 9 10 6 O 0.000000 7 C 5.126707 0.000000 8 H 4.657512 1.094590 0.000000 9 H 5.820519 1.091007 1.789088 0.000000 10 H 5.822343 1.091052 1.789715 1.783916 0.000000 11 C 2.763273 5.123553 5.243431 5.707917 5.714409 12 S 2.909939 6.722192 6.675351 7.327517 7.336260 13 S 4.504978 5.531572 5.974492 5.975678 5.986216 14 C 5.197047 7.257794 7.607676 7.761061 7.680918 15 C 4.672290 7.710084 7.880025 8.201801 8.280441 16 H 6.204071 7.897405 8.346889 8.303607 8.306540 17 H 5.398566 7.507849 7.837977 8.126611 7.807164 18 H 5.030408 7.907357 8.096367 8.268064 8.573018 19 H 5.302752 8.691214 8.819414 9.230743 9.226268 11 12 13 14 15 11 C 0.000000 12 S 1.767029 0.000000 13 S 1.763967 2.981608 0.000000 14 C 2.642408 2.711704 1.819375 0.000000 15 C 2.651433 1.831358 2.700010 1.514841 0.000000 16 H 3.576566 3.692625 2.376098 1.091139 2.172094 17 H 3.045486 3.022498 2.412763 1.090739 2.164983 18 H 3.077640 2.424820 3.013575 2.165332 1.091352 19 H 3.584170 2.399263 3.679747 2.166348 1.092609 16 17 18 19 16 H 0.000000 17 H 1.781251 0.000000 18 H 2.441881 3.067628 0.000000 19 H 2.645509 2.438041 1.779054 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2935509 0.4768312 0.3526015 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 862.2043399153 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 862.1957076935 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.39190687 A.U. after 15 cycles Convg = 0.4504D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003535206 0.004949505 -0.000175295 2 8 -0.001434693 -0.002286499 0.000079787 3 7 -0.003849246 0.014989422 -0.000762146 4 6 0.008266095 -0.015040923 0.000723935 5 6 -0.003266838 0.000554399 0.000109892 6 8 0.002128984 0.003884206 -0.000376840 7 6 -0.001954082 -0.000513434 0.000027807 8 1 -0.001207720 -0.000184721 0.000011061 9 1 -0.001399886 -0.000162012 0.000051353 10 1 -0.001411302 -0.000161169 -0.000025873 11 6 0.003236277 -0.003638334 0.000272292 12 16 0.004124988 -0.001121827 0.000372456 13 16 -0.001466291 -0.001826258 0.000515622 14 6 -0.000358882 -0.000292616 -0.000102725 15 6 0.001213903 0.000151938 -0.000176805 16 1 -0.000661926 0.000068943 -0.000081041 17 1 -0.000035207 -0.000075727 -0.000101284 18 1 0.000415955 0.000131348 -0.000181152 19 1 0.001195077 0.000573760 -0.000181043 ------------------------------------------------------------------- Cartesian Forces: Max 0.015040923 RMS 0.003433577 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.633166 -0.925641 0.025816 2 8 0 2.549958 1.785728 -0.016044 3 7 0 1.477622 -0.894593 0.017581 4 6 0 0.409220 0.652080 -0.015082 5 6 0 1.333625 1.849691 -0.032309 6 8 0 0.472070 2.745490 -0.065046 7 6 0 4.085083 -0.890133 0.031962 8 1 0 4.352618 0.171051 0.008744 9 1 0 4.481426 -1.352977 0.936965 10 1 0 4.489835 -1.395126 -0.846444 11 6 0 -0.887793 0.341676 0.000157 12 16 0 -2.179169 1.547948 -0.019288 13 16 0 -1.428336 -1.336626 0.051822 14 6 0 -3.162414 -0.957777 -0.347609 15 6 0 -3.518855 0.349228 0.330185 16 1 0 -3.761015 -1.788309 0.029826 17 1 0 -3.279019 -0.888416 -1.429878 18 1 0 -3.621563 0.221828 1.409201 19 1 0 -4.446457 0.764877 -0.070560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.712969 0.000000 3 N 1.155990 2.887066 0.000000 4 C 2.727052 2.422378 1.880092 0.000000 5 C 3.065070 1.218122 2.748512 1.512975 0.000000 6 O 4.260962 2.289359 3.777322 2.094949 1.243304 7 C 1.452365 3.085312 2.607504 3.986553 3.883464 8 H 2.039495 2.420202 3.066150 3.972700 3.454539 9 H 2.104489 3.806608 3.174621 4.637834 4.594042 10 H 2.104394 3.817135 3.173405 4.640435 4.599273 11 C 3.742179 3.728764 2.669055 1.333726 2.685118 12 S 5.411029 4.735101 4.397668 2.739042 3.525753 13 S 4.082325 5.057719 2.939585 2.708512 4.217596 14 C 5.807686 6.345703 4.654814 3.931766 5.309958 15 C 6.290095 6.246111 5.158449 3.954833 5.092087 16 H 6.452113 7.252877 5.314339 4.832016 6.260532 17 H 6.088872 6.567111 4.972003 4.240033 5.543186 18 H 6.507847 6.524168 5.402286 4.296616 5.411263 19 H 7.279299 7.070709 6.152749 4.857303 5.881124 6 7 8 9 10 6 O 0.000000 7 C 5.126503 0.000000 8 H 4.657449 1.094635 0.000000 9 H 5.820343 1.091028 1.789091 0.000000 10 H 5.822175 1.091072 1.789716 1.783927 0.000000 11 C 2.762571 5.123267 5.243195 5.707712 5.714202 12 S 2.909513 6.722181 6.675392 7.327571 7.336312 13 S 4.504317 5.531505 5.974477 5.975704 5.986239 14 C 5.196489 7.257745 7.607690 7.761095 7.680952 15 C 4.671805 7.710048 7.880048 8.201840 8.280480 16 H 6.203494 7.897340 8.346890 8.303629 8.306562 17 H 5.398028 7.507795 7.837983 8.126639 7.807192 18 H 5.029920 7.907316 8.096383 8.268098 8.573054 19 H 5.302335 8.691188 8.819446 9.230791 9.226317 11 12 13 14 15 11 C 0.000000 12 S 1.767235 0.000000 13 S 1.763960 2.981538 0.000000 14 C 2.642616 2.711682 1.819367 0.000000 15 C 2.651690 1.831344 2.699974 1.514832 0.000000 16 H 3.576747 3.692595 2.376109 1.091130 2.172077 17 H 3.045667 3.022466 2.412748 1.090740 2.164972 18 H 3.077867 2.424804 3.013553 2.165333 1.091355 19 H 3.584436 2.399255 3.679721 2.166347 1.092614 16 17 18 19 16 H 0.000000 17 H 1.781253 0.000000 18 H 2.441879 3.067629 0.000000 19 H 2.645499 2.438039 1.779058 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2938344 0.4768359 0.3526251 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 862.2306880809 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 862.2220561694 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.39190950 A.U. after 10 cycles Convg = 0.7790D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003244431 0.004924668 -0.000172200 2 8 -0.001484270 -0.002297348 0.000076071 3 7 -0.003925102 0.014926273 -0.000763426 4 6 0.008134968 -0.015251335 0.000725628 5 6 -0.003350417 0.000886203 0.000110922 6 8 0.002305696 0.003767063 -0.000376338 7 6 -0.002038469 -0.000476170 0.000026503 8 1 -0.001217626 -0.000215212 0.000011849 9 1 -0.001425767 -0.000161560 0.000041847 10 1 -0.001437554 -0.000160532 -0.000016802 11 6 0.003117821 -0.003520710 0.000268998 12 16 0.004186997 -0.001157717 0.000374156 13 16 -0.001410591 -0.001837348 0.000518433 14 6 -0.000349208 -0.000272991 -0.000106694 15 6 0.001218235 0.000159839 -0.000175978 16 1 -0.000658446 0.000061180 -0.000078822 17 1 -0.000035288 -0.000076846 -0.000101015 18 1 0.000415418 0.000129886 -0.000182764 19 1 0.001198034 0.000572657 -0.000180367 ------------------------------------------------------------------- Cartesian Forces: Max 0.015251335 RMS 0.003436604 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000001113 Magnitude of corrector gradient = 0.0259304158 Magnitude of analytic gradient = 0.0259457924 Magnitude of difference = 0.0002107405 Angle between gradients (degrees)= 0.4643 Pt 3 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 0.29969 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.626657 -0.915532 0.025469 2 8 0 2.546916 1.781070 -0.015895 3 7 0 1.469540 -0.864029 0.016032 4 6 0 0.425655 0.620887 -0.013619 5 6 0 1.327048 1.851515 -0.032076 6 8 0 0.476726 2.752906 -0.065797 7 6 0 4.080837 -0.891089 0.032014 8 1 0 4.350125 0.170578 0.008768 9 1 0 4.478466 -1.353302 0.937026 10 1 0 4.486849 -1.395448 -0.846458 11 6 0 -0.881479 0.334598 0.000698 12 16 0 -2.170593 1.545576 -0.018526 13 16 0 -1.431135 -1.340328 0.052870 14 6 0 -3.163095 -0.958325 -0.347824 15 6 0 -3.516366 0.349558 0.329827 16 1 0 -3.762329 -1.788188 0.029669 17 1 0 -3.279086 -0.888570 -1.430081 18 1 0 -3.620718 0.222091 1.408828 19 1 0 -4.444019 0.766031 -0.070924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.698098 0.000000 3 N 1.158302 2.856275 0.000000 4 C 2.684496 2.417804 1.815365 0.000000 5 C 3.057588 1.222008 2.719705 1.525547 0.000000 6 O 4.252995 2.287497 3.751612 2.133268 1.239633 7 C 1.454400 3.081500 2.611486 3.955819 3.887073 8 H 2.037218 2.417821 3.060758 3.950284 3.459222 9 H 2.109923 3.803056 3.184534 4.607214 4.597983 10 H 2.109713 3.813586 3.182837 4.610046 4.603296 11 C 3.724306 3.721082 2.638982 1.338195 2.679496 12 S 5.391900 4.723384 4.365541 2.756007 3.511021 13 S 4.080059 5.056950 2.939750 2.701566 4.219319 14 C 5.801931 6.341821 4.647858 3.935065 5.306249 15 C 6.279317 6.239562 5.141061 3.966246 5.083847 16 H 6.448309 7.249017 5.312881 4.831638 6.257236 17 H 6.082529 6.562713 4.963999 4.243812 5.538859 18 H 6.499043 6.519199 5.387973 4.307613 5.404777 19 H 7.268522 7.064454 6.134723 4.872174 5.872393 6 7 8 9 10 6 O 0.000000 7 C 5.126195 0.000000 8 H 4.655878 1.095533 0.000000 9 H 5.820698 1.091236 1.788951 0.000000 10 H 5.822315 1.091301 1.789565 1.784001 0.000000 11 C 2.774410 5.111542 5.234181 5.696905 5.703479 12 S 2.910013 6.709714 6.664167 7.316184 7.325068 13 S 4.517585 5.530288 5.975597 5.975390 5.986181 14 C 5.205868 7.254195 7.605923 7.758885 7.678630 15 C 4.677326 7.703595 7.875074 8.196692 8.275273 16 H 6.212909 7.894304 8.345604 8.301995 8.304865 17 H 5.406269 7.503745 7.835621 8.123964 7.804312 18 H 5.036724 7.902450 8.093032 8.264456 8.569445 19 H 5.306734 8.685033 8.814641 9.225957 9.221380 11 12 13 14 15 11 C 0.000000 12 S 1.768799 0.000000 13 S 1.763582 2.979989 0.000000 14 C 2.645541 2.713488 1.818286 0.000000 15 C 2.655406 1.833825 2.698260 1.514784 0.000000 16 H 3.578597 3.694581 2.373938 1.090988 2.172684 17 H 3.048244 3.024287 2.412084 1.090688 2.164842 18 H 3.082031 2.427306 3.012316 2.165323 1.091503 19 H 3.589284 2.403935 3.678253 2.165836 1.092974 16 17 18 19 16 H 0.000000 17 H 1.781490 0.000000 18 H 2.441998 3.067521 0.000000 19 H 2.645536 2.437639 1.778584 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2970282 0.4779913 0.3534947 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 862.9554449150 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 862.9468232714 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.39495650 A.U. after 15 cycles Convg = 0.4692D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 1.92D-10 1.67D-07 XBig12= 2.27D-01 1.36D-01. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 1.92D-10 1.67D-07 XBig12= 7.67D-02 7.57D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 1.92D-10 1.67D-07 XBig12= 3.36D-03 9.55D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 1.92D-10 1.67D-07 XBig12= 7.64D-05 1.20D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 1.92D-10 1.67D-07 XBig12= 7.23D-07 1.20D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 40 vectors produced by pass 5 Test12= 1.92D-10 1.67D-07 XBig12= 5.43D-09 1.13D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 6 vectors produced by pass 6 Test12= 1.92D-10 1.67D-07 XBig12= 3.58D-11 9.32D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 316 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005093276 0.007025121 -0.000236490 2 8 -0.001848118 -0.003058251 0.000105757 3 7 -0.005090562 0.020713305 -0.001012753 4 6 0.010980871 -0.019908194 0.000932816 5 6 -0.004059391 0.000254594 0.000154439 6 8 0.002666888 0.004526468 -0.000464155 7 6 -0.002844479 -0.000670963 0.000034454 8 1 -0.001657213 -0.000318569 0.000013390 9 1 -0.001949821 -0.000219942 0.000049381 10 1 -0.001967963 -0.000216819 -0.000019852 11 6 0.004628777 -0.004868365 0.000357290 12 16 0.005641893 -0.001602178 0.000510886 13 16 -0.001893825 -0.002397356 0.000685711 14 6 -0.000455182 -0.000383951 -0.000134046 15 6 0.001660731 0.000201523 -0.000248081 16 1 -0.000875506 0.000087222 -0.000103386 17 1 -0.000039133 -0.000099773 -0.000133630 18 1 0.000571817 0.000177849 -0.000249637 19 1 0.001623491 0.000758279 -0.000242096 ------------------------------------------------------------------- Cartesian Forces: Max 0.020713305 RMS 0.004631883 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 0.39966 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.619407 -0.904651 0.025118 2 8 0 2.544323 1.776458 -0.015735 3 7 0 1.461197 -0.832214 0.014512 4 6 0 0.442262 0.591128 -0.012253 5 6 0 1.320964 1.851716 -0.031849 6 8 0 0.480686 2.758776 -0.066446 7 6 0 4.076299 -0.892073 0.032063 8 1 0 4.347612 0.170035 0.008787 9 1 0 4.475448 -1.353631 0.937076 10 1 0 4.483801 -1.395770 -0.846467 11 6 0 -0.874436 0.327363 0.001227 12 16 0 -2.161945 1.543058 -0.017751 13 16 0 -1.433854 -1.343909 0.053899 14 6 0 -3.163756 -0.958883 -0.348028 15 6 0 -3.513835 0.349860 0.329453 16 1 0 -3.763635 -1.788064 0.029519 17 1 0 -3.279138 -0.888723 -1.430281 18 1 0 -3.619846 0.222359 1.408447 19 1 0 -4.441554 0.767166 -0.071291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.682471 0.000000 3 N 1.160522 2.824757 0.000000 4 C 2.641725 2.413231 1.750671 0.000000 5 C 3.047418 1.225778 2.687991 1.536744 0.000000 6 O 4.243019 2.286071 3.723328 2.168666 1.236941 7 C 1.456963 3.077384 2.615846 3.925313 3.889002 8 H 2.035168 2.415170 3.055475 3.928043 3.462701 9 H 2.116161 3.799283 3.195107 4.577106 4.600416 10 H 2.115851 3.809819 3.192964 4.580144 4.605791 11 C 3.704776 3.713230 2.607677 1.342924 2.672924 12 S 5.371633 4.712053 4.332449 2.772741 3.496587 13 S 4.077095 5.056425 2.940188 2.696026 4.219999 14 C 5.795442 6.338350 4.640869 3.939371 5.302089 15 C 6.267622 6.233428 5.123225 3.978150 5.075568 16 H 6.443886 7.245565 5.311567 4.832377 6.253392 17 H 6.075465 6.558722 4.955945 4.248480 5.534126 18 H 6.489378 6.514638 5.373284 4.319155 5.398228 19 H 7.256821 7.058629 6.116196 4.887345 5.863823 6 7 8 9 10 6 O 0.000000 7 C 5.125119 0.000000 8 H 4.654069 1.096461 0.000000 9 H 5.820401 1.091514 1.788749 0.000000 10 H 5.821823 1.091597 1.789345 1.784060 0.000000 11 C 2.784367 5.098799 5.224423 5.685315 5.691966 12 S 2.909268 6.696868 6.652836 7.304621 7.313646 13 S 4.529014 5.528691 5.976572 5.974943 5.985983 14 C 5.213658 7.250333 7.604105 7.756594 7.676226 15 C 4.681433 7.696816 7.870039 8.191443 8.269958 16 H 6.220709 7.890968 8.344274 8.300294 8.303099 17 H 5.413000 7.499395 7.833212 8.121214 7.801357 18 H 5.042131 7.897281 8.089634 8.260733 8.565751 19 H 5.309895 8.678571 8.809792 9.221036 9.216353 11 12 13 14 15 11 C 0.000000 12 S 1.770862 0.000000 13 S 1.763200 2.978225 0.000000 14 C 2.649037 2.715219 1.817237 0.000000 15 C 2.659825 1.836267 2.696499 1.514710 0.000000 16 H 3.580964 3.696487 2.371866 1.090843 2.173265 17 H 3.051340 3.026040 2.411443 1.090645 2.164679 18 H 3.086839 2.429766 3.011072 2.165308 1.091662 19 H 3.594860 2.408629 3.676761 2.165317 1.093344 16 17 18 19 16 H 0.000000 17 H 1.781732 0.000000 18 H 2.442113 3.067403 0.000000 19 H 2.645550 2.437218 1.778101 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3009419 0.4791757 0.3544336 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 863.7996244549 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 863.7910120642 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.39887969 A.U. after 14 cycles Convg = 0.5884D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006246706 0.009094382 -0.000290968 2 8 -0.002213859 -0.003698826 0.000124077 3 7 -0.006629722 0.026099964 -0.001226032 4 6 0.013512114 -0.024093102 0.001102926 5 6 -0.004774795 -0.000078882 0.000189128 6 8 0.003097569 0.004559376 -0.000516869 7 6 -0.003789797 -0.000809918 0.000037437 8 1 -0.002063019 -0.000474168 0.000014596 9 1 -0.002527294 -0.000269411 0.000029902 10 1 -0.002549604 -0.000262395 0.000000783 11 6 0.005924424 -0.005988248 0.000433305 12 16 0.007206463 -0.002088131 0.000645881 13 16 -0.002173825 -0.002931314 0.000840861 14 6 -0.000526317 -0.000461215 -0.000163494 15 6 0.002106577 0.000255410 -0.000314007 16 1 -0.001074232 0.000108434 -0.000125034 17 1 -0.000044913 -0.000132896 -0.000170079 18 1 0.000720989 0.000227342 -0.000310197 19 1 0.002045949 0.000943599 -0.000302216 ------------------------------------------------------------------- Cartesian Forces: Max 0.026099964 RMS 0.005729936 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 0.49962 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.611962 -0.893325 0.024765 2 8 0 2.541817 1.771970 -0.015586 3 7 0 1.452756 -0.800052 0.013029 4 6 0 0.458803 0.561980 -0.010934 5 6 0 1.315113 1.851399 -0.031621 6 8 0 0.484332 2.763779 -0.067045 7 6 0 4.071526 -0.893042 0.032106 8 1 0 4.345091 0.169414 0.008803 9 1 0 4.472279 -1.353960 0.937094 10 1 0 4.480606 -1.396089 -0.846453 11 6 0 -0.867152 0.320074 0.001754 12 16 0 -2.153027 1.540441 -0.016948 13 16 0 -1.436416 -1.347484 0.054920 14 6 0 -3.164370 -0.959438 -0.348229 15 6 0 -3.511219 0.350180 0.329066 16 1 0 -3.764941 -1.787928 0.029368 17 1 0 -3.279188 -0.888891 -1.430488 18 1 0 -3.618951 0.222644 1.408062 19 1 0 -4.439019 0.768328 -0.071664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.666523 0.000000 3 N 1.163011 2.793236 0.000000 4 C 2.599092 2.408951 1.686312 0.000000 5 C 3.036199 1.229377 2.655397 1.547998 0.000000 6 O 4.231979 2.284639 3.693934 2.202662 1.234459 7 C 1.459583 3.073202 2.620490 3.894959 3.890222 8 H 2.033078 2.412588 3.050490 3.906115 3.465758 9 H 2.122571 3.795487 3.205967 4.547260 4.602220 10 H 2.122175 3.806027 3.203411 4.550497 4.607654 11 C 3.684711 3.705316 2.576196 1.347900 2.666149 12 S 5.350708 4.700549 4.298893 2.789100 3.482083 13 S 4.073884 5.055918 2.940876 2.691142 4.220339 14 C 5.788740 6.334967 4.633980 3.944092 5.297812 15 C 6.255577 6.227319 5.105287 3.990179 5.067270 16 H 6.439349 7.242243 5.310417 4.833601 6.249429 17 H 6.068230 6.554862 4.948022 4.253555 5.529341 18 H 6.479442 6.510165 5.358567 4.330909 5.391708 19 H 7.244771 7.052836 6.097540 4.902542 5.855312 6 7 8 9 10 6 O 0.000000 7 C 5.123488 0.000000 8 H 4.652090 1.097358 0.000000 9 H 5.819604 1.091811 1.788455 0.000000 10 H 5.820840 1.091911 1.789030 1.784065 0.000000 11 C 2.793373 5.085579 5.214425 5.673339 5.680069 12 S 2.907702 6.683510 6.641229 7.292628 7.301806 13 S 4.539453 5.526705 5.977369 5.974190 5.985481 14 C 5.220578 7.246189 7.602223 7.754103 7.673627 15 C 4.684740 7.689720 7.864913 8.185965 8.264415 16 H 6.227652 7.887398 8.342915 8.298438 8.301183 17 H 5.418953 7.494811 7.830785 8.118310 7.798252 18 H 5.046805 7.891860 8.086206 8.256845 8.561890 19 H 5.312365 8.671810 8.804871 9.215906 9.211118 11 12 13 14 15 11 C 0.000000 12 S 1.772884 0.000000 13 S 1.762850 2.976375 0.000000 14 C 2.652707 2.716976 1.816297 0.000000 15 C 2.664419 1.838785 2.694815 1.514639 0.000000 16 H 3.583520 3.698438 2.369951 1.090715 2.173867 17 H 3.054640 3.027868 2.410923 1.090617 2.164524 18 H 3.091860 2.432319 3.009943 2.165299 1.091836 19 H 3.600632 2.413485 3.675365 2.164808 1.093730 16 17 18 19 16 H 0.000000 17 H 1.781966 0.000000 18 H 2.442234 3.067298 0.000000 19 H 2.645568 2.436798 1.777602 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3050988 0.4803972 0.3554108 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 864.7274872747 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 864.7188824907 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.40355564 A.U. after 14 cycles Convg = 0.9797D-08 -V/T = 2.0023 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007762163 0.011125935 -0.000343901 2 8 -0.002554246 -0.004263840 0.000141050 3 7 -0.007334870 0.030665047 -0.001380976 4 6 0.015333332 -0.026891652 0.001220240 5 6 -0.005056597 -0.000906075 0.000222684 6 8 0.003199926 0.004413250 -0.000550862 7 6 -0.004665779 -0.000896681 0.000035315 8 1 -0.002420916 -0.000655489 0.000014644 9 1 -0.003094384 -0.000318547 0.000009188 10 1 -0.003120283 -0.000306355 0.000020107 11 6 0.007231587 -0.007101378 0.000500220 12 16 0.008619933 -0.002625588 0.000795940 13 16 -0.002427029 -0.003411649 0.000962447 14 6 -0.000566553 -0.000527336 -0.000177352 15 6 0.002544211 0.000307366 -0.000384603 16 1 -0.001265063 0.000140306 -0.000142513 17 1 -0.000037172 -0.000166655 -0.000198057 18 1 0.000890271 0.000288013 -0.000379747 19 1 0.002485795 0.001131328 -0.000363827 ------------------------------------------------------------------- Cartesian Forces: Max 0.030665047 RMS 0.006610006 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 0.59959 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.604210 -0.881259 0.024402 2 8 0 2.539341 1.767403 -0.015433 3 7 0 1.444501 -0.767283 0.011577 4 6 0 0.475019 0.533947 -0.009666 5 6 0 1.309608 1.850244 -0.031391 6 8 0 0.487657 2.767923 -0.067605 7 6 0 4.066415 -0.893963 0.032141 8 1 0 4.342516 0.168671 0.008818 9 1 0 4.468866 -1.354299 0.937081 10 1 0 4.477166 -1.396413 -0.846415 11 6 0 -0.859495 0.312465 0.002288 12 16 0 -2.143711 1.537528 -0.016073 13 16 0 -1.438917 -1.351172 0.055941 14 6 0 -3.164954 -0.959996 -0.348418 15 6 0 -3.508442 0.350514 0.328652 16 1 0 -3.766302 -1.787766 0.029216 17 1 0 -3.279217 -0.889076 -1.430696 18 1 0 -3.617967 0.222965 1.407645 19 1 0 -4.436293 0.769566 -0.072064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.649756 0.000000 3 N 1.165367 2.761166 0.000000 4 C 2.556838 2.404760 1.622820 0.000000 5 C 3.023280 1.232624 2.621353 1.558733 0.000000 6 O 4.219573 2.283237 3.663264 2.234763 1.232497 7 C 1.462281 3.068727 2.625053 3.865074 3.890334 8 H 2.030838 2.409973 3.045408 3.884752 3.468117 9 H 2.129247 3.791487 3.216820 4.518032 4.603037 10 H 2.128772 3.802030 3.213878 4.521462 4.608522 11 C 3.663703 3.697194 2.544473 1.352821 2.659118 12 S 5.328689 4.688691 4.264761 2.804454 3.467483 13 S 4.070466 5.055407 2.942277 2.687216 4.220318 14 C 5.781734 6.331553 4.627506 3.949179 5.293360 15 C 6.242944 6.221065 5.087402 4.002008 5.058896 16 H 6.434687 7.238947 5.309818 4.835356 6.245290 17 H 6.060700 6.550990 4.940495 4.258944 5.524422 18 H 6.469015 6.505604 5.343985 4.342582 5.385151 19 H 7.232096 7.046869 6.078868 4.917357 5.846785 6 7 8 9 10 6 O 0.000000 7 C 5.121218 0.000000 8 H 4.649934 1.098166 0.000000 9 H 5.818259 1.092151 1.788037 0.000000 10 H 5.819315 1.092260 1.788587 1.784012 0.000000 11 C 2.801603 5.071583 5.204002 5.660687 5.667497 12 S 2.905276 6.669343 6.629142 7.279928 7.289273 13 S 4.549054 5.524336 5.978053 5.973134 5.984675 14 C 5.226643 7.241677 7.600237 7.751335 7.670754 15 C 4.687184 7.682129 7.859574 8.180099 8.258479 16 H 6.233766 7.883549 8.341522 8.296391 8.299076 17 H 5.424112 7.489875 7.828271 8.115146 7.794886 18 H 5.050676 7.886017 8.082633 8.252640 8.557707 19 H 5.314013 8.664539 8.799722 9.210377 9.205479 11 12 13 14 15 11 C 0.000000 12 S 1.774916 0.000000 13 S 1.762469 2.974308 0.000000 14 C 2.656556 2.718642 1.815414 0.000000 15 C 2.669247 1.841284 2.693147 1.514544 0.000000 16 H 3.586254 3.700328 2.368132 1.090610 2.174487 17 H 3.058136 3.029676 2.410462 1.090602 2.164356 18 H 3.097128 2.434847 3.008865 2.165265 1.092012 19 H 3.606654 2.418436 3.673986 2.164269 1.094114 16 17 18 19 16 H 0.000000 17 H 1.782201 0.000000 18 H 2.442356 3.067175 0.000000 19 H 2.645580 2.436350 1.777068 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3096400 0.4816682 0.3564433 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 865.7719897850 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 865.7633911324 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.40875556 A.U. after 14 cycles Convg = 0.9475D-08 -V/T = 2.0023 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008692502 0.012917796 -0.000384884 2 8 -0.002864668 -0.004769862 0.000163322 3 7 -0.007341680 0.033319563 -0.001464449 4 6 0.015874064 -0.027493710 0.001267126 5 6 -0.005066553 -0.001679234 0.000244401 6 8 0.003146950 0.003812877 -0.000557785 7 6 -0.005484480 -0.000915937 0.000026672 8 1 -0.002687955 -0.000846524 0.000013587 9 1 -0.003662391 -0.000357204 -0.000026815 10 1 -0.003687539 -0.000338798 0.000049767 11 6 0.008174896 -0.008082951 0.000555728 12 16 0.009894767 -0.003168712 0.000946008 13 16 -0.002522586 -0.003840568 0.001047938 14 6 -0.000577074 -0.000571961 -0.000181564 15 6 0.002958006 0.000353456 -0.000446373 16 1 -0.001439452 0.000184454 -0.000157826 17 1 -0.000019541 -0.000205541 -0.000221396 18 1 0.001068736 0.000355526 -0.000445117 19 1 0.002929002 0.001327330 -0.000428339 ------------------------------------------------------------------- Cartesian Forces: Max 0.033319563 RMS 0.007078782 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 0.69955 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.596295 -0.868007 0.024017 2 8 0 2.536719 1.762524 -0.015257 3 7 0 1.436699 -0.734079 0.010125 4 6 0 0.490587 0.507432 -0.008430 5 6 0 1.304397 1.848350 -0.031151 6 8 0 0.490685 2.771215 -0.068145 7 6 0 4.060770 -0.894814 0.032163 8 1 0 4.339822 0.167764 0.008830 9 1 0 4.464992 -1.354657 0.937023 10 1 0 4.473270 -1.396751 -0.846341 11 6 0 -0.851430 0.304220 0.002855 12 16 0 -2.133561 1.534180 -0.015076 13 16 0 -1.441345 -1.355159 0.056994 14 6 0 -3.165505 -0.960568 -0.348600 15 6 0 -3.505355 0.350891 0.328197 16 1 0 -3.767782 -1.787557 0.029056 17 1 0 -3.279221 -0.889298 -1.430917 18 1 0 -3.616830 0.223347 1.407177 19 1 0 -4.433207 0.770967 -0.072518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.631498 0.000000 3 N 1.167387 2.728317 0.000000 4 C 2.515332 2.400408 1.561033 0.000000 5 C 3.008428 1.235409 2.586146 1.568714 0.000000 6 O 4.205475 2.281778 3.631550 2.264570 1.230925 7 C 1.464743 3.063727 2.629082 3.835903 3.889287 8 H 2.028038 2.407285 3.039975 3.864232 3.469838 9 H 2.135986 3.787069 3.227199 4.489672 4.602823 10 H 2.135446 3.797624 3.223884 4.493303 4.608359 11 C 3.641617 3.688703 2.512698 1.357362 2.651996 12 S 5.305051 4.675858 4.229940 2.817872 3.452320 13 S 4.067056 5.054717 2.944669 2.684379 4.220111 14 C 5.774578 6.327851 4.621716 3.954459 5.288744 15 C 6.229637 6.214284 5.069737 4.013151 5.050270 16 H 6.430169 7.235452 5.310065 4.837570 6.241029 17 H 6.053014 6.546862 4.933619 4.264478 5.519385 18 H 6.458104 6.500658 5.329782 4.353794 5.378466 19 H 7.218688 7.040336 6.060346 4.931258 5.838027 6 7 8 9 10 6 O 0.000000 7 C 5.118138 0.000000 8 H 4.647552 1.098856 0.000000 9 H 5.816210 1.092530 1.787449 0.000000 10 H 5.817088 1.092642 1.787968 1.783881 0.000000 11 C 2.809337 5.056506 5.193049 5.647025 5.653925 12 S 2.901679 6.653719 6.616068 7.265864 7.275408 13 S 4.558000 5.521396 5.978588 5.971539 5.983345 14 C 5.231882 7.236598 7.598080 7.748072 7.667391 15 C 4.688646 7.673700 7.853811 8.173494 8.251803 16 H 6.239102 7.879291 8.340080 8.293996 8.296625 17 H 5.428508 7.484391 7.825604 8.111507 7.791043 18 H 5.053701 7.879498 8.078786 8.247848 8.552940 19 H 5.314671 8.656410 8.794118 9.204097 9.199083 11 12 13 14 15 11 C 0.000000 12 S 1.776790 0.000000 13 S 1.761951 2.971975 0.000000 14 C 2.660480 2.720279 1.814644 0.000000 15 C 2.674200 1.843863 2.691523 1.514423 0.000000 16 H 3.589056 3.702237 2.366443 1.090537 2.175158 17 H 3.061757 3.031565 2.410123 1.090606 2.164182 18 H 3.102596 2.437452 3.007891 2.165203 1.092196 19 H 3.612846 2.423668 3.672658 2.163678 1.094506 16 17 18 19 16 H 0.000000 17 H 1.782437 0.000000 18 H 2.442486 3.067040 0.000000 19 H 2.645591 2.435859 1.776473 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3145942 0.4830316 0.3575568 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 866.9655471271 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 866.9569532958 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.41407414 A.U. after 15 cycles Convg = 0.4237D-08 -V/T = 2.0023 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 1.92D-10 1.67D-07 XBig12= 2.10D-01 1.11D-01. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 1.92D-10 1.67D-07 XBig12= 5.92D-02 7.70D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 1.92D-10 1.67D-07 XBig12= 2.52D-03 8.11D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 1.92D-10 1.67D-07 XBig12= 7.01D-05 1.36D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 1.92D-10 1.67D-07 XBig12= 8.80D-07 1.29D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 5 Test12= 1.92D-10 1.67D-07 XBig12= 6.70D-09 8.72D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 7 vectors produced by pass 6 Test12= 1.92D-10 1.67D-07 XBig12= 4.07D-11 4.68D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 316 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008735456 0.014185113 -0.000411353 2 8 -0.003123742 -0.005051256 0.000188880 3 7 -0.005923208 0.032644291 -0.001447139 4 6 0.014149641 -0.024788930 0.001222572 5 6 -0.004582209 -0.002329879 0.000255615 6 8 0.002867148 0.002917340 -0.000545981 7 6 -0.006114787 -0.000787364 0.000010050 8 1 -0.002818030 -0.001036553 0.000012001 9 1 -0.004229094 -0.000382970 -0.000075772 10 1 -0.004249465 -0.000357460 0.000087191 11 6 0.008465731 -0.008815562 0.000598931 12 16 0.010881679 -0.003739569 0.001100968 13 16 -0.002454907 -0.004240950 0.001081795 14 6 -0.000537740 -0.000584374 -0.000171305 15 6 0.003323779 0.000402257 -0.000493836 16 1 -0.001594951 0.000244030 -0.000168517 17 1 0.000018903 -0.000248182 -0.000232926 18 1 0.001268453 0.000433379 -0.000513433 19 1 0.003388255 0.001536642 -0.000497742 ------------------------------------------------------------------- Cartesian Forces: Max 0.032644291 RMS 0.006880368 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= -0.0393148736 Current lowest Hessian eigenvalue = 0.0003952246 Pt 8 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 0.79950 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.588569 -0.852594 0.023580 2 8 0 2.533581 1.757047 -0.015033 3 7 0 1.430379 -0.700741 0.008612 4 6 0 0.504351 0.483665 -0.007182 5 6 0 1.299474 1.845704 -0.030883 6 8 0 0.493543 2.773748 -0.068720 7 6 0 4.054062 -0.895498 0.032165 8 1 0 4.336814 0.166566 0.008841 9 1 0 4.460066 -1.355067 0.936892 10 1 0 4.468328 -1.397130 -0.846210 11 6 0 -0.842882 0.294493 0.003526 12 16 0 -2.121519 1.529874 -0.013800 13 16 0 -1.443821 -1.360032 0.058161 14 6 0 -3.166036 -0.961195 -0.348783 15 6 0 -3.501560 0.351367 0.327653 16 1 0 -3.769581 -1.787244 0.028868 17 1 0 -3.279170 -0.889594 -1.431168 18 1 0 -3.615334 0.223863 1.406585 19 1 0 -4.429263 0.772768 -0.073103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.610506 0.000000 3 N 1.168198 2.694130 0.000000 4 C 2.475984 2.395691 1.503528 0.000000 5 C 2.990910 1.237389 2.550114 1.577318 0.000000 6 O 4.189034 2.279982 3.599405 2.290935 1.229725 7 C 1.466146 3.057791 2.631007 3.808423 3.886633 8 H 2.023676 2.404548 3.033082 3.845593 3.470810 9 H 2.142223 3.781899 3.235560 4.463171 4.601181 10 H 2.141623 3.792484 3.231844 4.467043 4.606774 11 C 3.618158 3.679662 2.481579 1.360492 2.645209 12 S 5.278492 4.660640 4.194296 2.826622 3.435583 13 S 4.064340 5.053836 2.949262 2.683070 4.220230 14 C 5.767662 6.323437 4.617640 3.959300 5.283987 15 C 6.215437 6.206150 5.052993 4.022057 5.040984 16 H 6.426482 7.231443 5.312295 4.839920 6.236762 17 H 6.045496 6.542035 4.928335 4.269498 5.514222 18 H 6.446695 6.494675 5.316807 4.363260 5.371408 19 H 7.204243 7.032309 6.042624 4.942517 5.828499 6 7 8 9 10 6 O 0.000000 7 C 5.113789 0.000000 8 H 4.644798 1.099305 0.000000 9 H 5.813061 1.092965 1.786571 0.000000 10 H 5.813745 1.093067 1.787051 1.783617 0.000000 11 C 2.817438 5.039539 5.181279 5.631473 5.638492 12 S 2.896341 6.634933 6.600696 7.248721 7.258536 13 S 4.567013 5.517534 5.979020 5.968926 5.981034 14 C 5.236483 7.230439 7.595558 7.743741 7.662962 15 C 4.688911 7.663511 7.847032 8.165206 8.243441 16 H 6.243908 7.874300 8.338550 8.290861 8.293437 17 H 5.432284 7.477812 7.822552 8.106797 7.786110 18 H 5.055819 7.871571 8.074257 8.241706 8.546830 19 H 5.313940 8.646444 8.787395 9.196083 9.190935 11 12 13 14 15 11 C 0.000000 12 S 1.778026 0.000000 13 S 1.761126 2.969176 0.000000 14 C 2.664192 2.721884 1.814028 0.000000 15 C 2.678966 1.846613 2.689945 1.514253 0.000000 16 H 3.591634 3.704213 2.364852 1.090524 2.175951 17 H 3.065275 3.033630 2.409963 1.090635 2.163999 18 H 3.108063 2.440213 3.007065 2.165074 1.092381 19 H 3.618943 2.429487 3.671366 2.162954 1.094905 16 17 18 19 16 H 0.000000 17 H 1.782689 0.000000 18 H 2.442631 3.066861 0.000000 19 H 2.645607 2.435262 1.775741 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3200002 0.4845782 0.3588035 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 868.3780030594 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 868.3694131029 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.41894508 A.U. after 14 cycles Convg = 0.7153D-08 -V/T = 2.0023 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006650747 0.014275559 -0.000406563 2 8 -0.003118345 -0.004994266 0.000213552 3 7 -0.003786863 0.027660379 -0.001310836 4 6 0.010098701 -0.018129801 0.001070926 5 6 -0.003966823 -0.002568728 0.000247608 6 8 0.002293477 0.001816585 -0.000514810 7 6 -0.006222070 -0.000483915 -0.000010999 8 1 -0.002702295 -0.001148744 0.000009365 9 1 -0.004810455 -0.000380580 -0.000142898 10 1 -0.004817760 -0.000349366 0.000134528 11 6 0.007527974 -0.009108846 0.000636854 12 16 0.011315765 -0.004129984 0.001240871 13 16 -0.002092483 -0.004682151 0.001056231 14 6 -0.000427316 -0.000573453 -0.000154267 15 6 0.003662957 0.000473081 -0.000511131 16 1 -0.001710770 0.000335040 -0.000179469 17 1 0.000070084 -0.000303924 -0.000236563 18 1 0.001474739 0.000516634 -0.000566688 19 1 0.003862229 0.001776481 -0.000575711 ------------------------------------------------------------------- Cartesian Forces: Max 0.027660379 RMS 0.005885249 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09987 NET REACTION COORDINATE UP TO THIS POINT = 0.89937 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.582075 -0.834414 0.023061 2 8 0 2.529869 1.750628 -0.014732 3 7 0 1.425672 -0.668293 0.007007 4 6 0 0.515558 0.464023 -0.005897 5 6 0 1.294396 1.842411 -0.030576 6 8 0 0.496068 2.775662 -0.069376 7 6 0 4.046387 -0.895845 0.032142 8 1 0 4.333543 0.165111 0.008850 9 1 0 4.453410 -1.355560 0.936688 10 1 0 4.461673 -1.397581 -0.846034 11 6 0 -0.834392 0.282804 0.004389 12 16 0 -2.106955 1.524363 -0.012092 13 16 0 -1.446213 -1.366504 0.059496 14 6 0 -3.166475 -0.961949 -0.348976 15 6 0 -3.496588 0.352042 0.326993 16 1 0 -3.771877 -1.786724 0.028627 17 1 0 -3.279027 -0.890033 -1.431466 18 1 0 -3.613254 0.224592 1.405812 19 1 0 -4.423870 0.775267 -0.073916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.585845 0.000000 3 N 1.168384 2.659117 0.000000 4 C 2.440753 2.390163 1.452796 0.000000 5 C 2.970924 1.238979 2.514415 1.583399 0.000000 6 O 4.170446 2.278163 3.568028 2.312592 1.228735 7 C 1.465629 3.050548 2.630696 3.783841 3.882710 8 H 2.016654 2.401596 3.024943 3.829697 3.471499 9 H 2.146673 3.775396 3.240963 4.439148 4.598042 10 H 2.146013 3.786047 3.236795 4.443335 4.603712 11 C 3.594547 3.670575 2.452036 1.362097 2.639192 12 S 5.249007 4.642342 4.157831 2.828768 3.416238 13 S 4.063441 5.052845 2.956007 2.683962 4.220923 14 C 5.761987 6.318079 4.615276 3.963390 5.278748 15 C 6.200822 6.196047 5.037075 4.027489 5.030167 16 H 6.424923 7.226807 5.316566 4.842433 6.232275 17 H 6.039144 6.536321 4.924690 4.273709 5.508624 18 H 6.435495 6.487271 5.305155 4.370049 5.363355 19 H 7.189141 7.022060 6.025576 4.949692 5.817151 6 7 8 9 10 6 O 0.000000 7 C 5.108331 0.000000 8 H 4.641908 1.099377 0.000000 9 H 5.808590 1.093256 1.785411 0.000000 10 H 5.809060 1.093341 1.785847 1.783236 0.000000 11 C 2.826642 5.021154 5.169277 5.613757 5.620962 12 S 2.888730 6.612336 6.582403 7.227208 7.237409 13 S 4.576746 5.512796 5.979464 5.964490 5.976961 14 C 5.240432 7.223226 7.592666 7.737604 7.656728 15 C 4.687467 7.651185 7.838821 8.154147 8.232320 16 H 6.248226 7.868859 8.337140 8.286485 8.289018 17 H 5.435435 7.470199 7.819148 8.100337 7.779381 18 H 5.056744 7.862089 8.068868 8.233349 8.538542 19 H 5.311063 8.634184 8.779034 9.185198 9.179887 11 12 13 14 15 11 C 0.000000 12 S 1.777965 0.000000 13 S 1.759994 2.966280 0.000000 14 C 2.667000 2.723568 1.813785 0.000000 15 C 2.682565 1.849431 2.688679 1.514094 0.000000 16 H 3.593377 3.706335 2.363526 1.090574 2.176953 17 H 3.068138 3.036064 2.410228 1.090698 2.163853 18 H 3.112788 2.443111 3.006696 2.164895 1.092567 19 H 3.623949 2.435788 3.670345 2.162088 1.095308 16 17 18 19 16 H 0.000000 17 H 1.782926 0.000000 18 H 2.442783 3.066633 0.000000 19 H 2.645640 2.434509 1.774806 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3256418 0.4863496 0.3601906 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 869.9914097271 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 869.9828237105 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.42281718 A.U. after 14 cycles Convg = 0.8356D-08 -V/T = 2.0023 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004339394 0.013470211 -0.000398828 2 8 -0.003099961 -0.004640405 0.000241758 3 7 0.000699172 0.018184999 -0.001053935 4 6 0.003557245 -0.008292282 0.000830871 5 6 -0.002828037 -0.002374777 0.000226169 6 8 0.001458731 0.000922281 -0.000479941 7 6 -0.005679506 0.000004302 -0.000038831 8 1 -0.002246093 -0.001092987 0.000005073 9 1 -0.005282458 -0.000385950 -0.000137978 10 1 -0.005271432 -0.000353118 0.000109093 11 6 0.005661824 -0.008724491 0.000675131 12 16 0.010859049 -0.004350613 0.001367027 13 16 -0.001563440 -0.005072133 0.000945300 14 6 -0.000226924 -0.000552484 -0.000116043 15 6 0.003871049 0.000523737 -0.000498644 16 1 -0.001796853 0.000462370 -0.000183302 17 1 0.000162200 -0.000363924 -0.000215385 18 1 0.001711451 0.000604337 -0.000614240 19 1 0.004353377 0.002030927 -0.000663297 ------------------------------------------------------------------- Cartesian Forces: Max 0.018184999 RMS 0.004354038 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.582371 -0.833644 0.023035 2 8 0 2.529555 1.750342 -0.014712 3 7 0 1.426757 -0.668859 0.006965 4 6 0 0.514343 0.465470 -0.005872 5 6 0 1.294447 1.842331 -0.030561 6 8 0 0.496099 2.775640 -0.069410 7 6 0 4.045969 -0.895782 0.032134 8 1 0 4.333404 0.165007 0.008851 9 1 0 4.452993 -1.355586 0.936669 10 1 0 4.461260 -1.397604 -0.846018 11 6 0 -0.834276 0.282154 0.004440 12 16 0 -2.106193 1.523993 -0.011983 13 16 0 -1.446289 -1.366907 0.059556 14 6 0 -3.166481 -0.961972 -0.348980 15 6 0 -3.496298 0.352085 0.326958 16 1 0 -3.772017 -1.786682 0.028614 17 1 0 -3.279010 -0.890062 -1.431480 18 1 0 -3.613111 0.224644 1.405760 19 1 0 -4.423521 0.775432 -0.073969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.584801 0.000000 3 N 1.167414 2.658790 0.000000 4 C 2.442390 2.389990 1.455805 0.000000 5 C 2.970263 1.238630 2.514954 1.582694 0.000000 6 O 4.169893 2.277975 3.568828 2.311116 1.228794 7 C 1.464945 3.050193 2.629144 3.785081 3.882276 8 H 2.015842 2.401606 3.023893 3.830890 3.471344 9 H 2.146248 3.775120 3.239452 4.440450 4.597676 10 H 2.145583 3.785778 3.235252 4.444664 4.603353 11 C 3.594277 3.670327 2.452897 1.361060 2.639477 12 S 5.248077 4.641271 4.158209 2.826255 3.415558 13 S 4.063964 5.052731 2.957098 2.684392 4.221251 14 C 5.762305 6.317689 4.616324 3.962798 5.278767 15 C 6.200689 6.195382 5.037976 4.026024 5.029900 16 H 6.425462 7.226495 5.317636 4.842134 6.232359 17 H 6.039419 6.535931 4.925678 4.273096 5.508635 18 H 6.435518 6.486743 5.306152 4.368819 5.363213 19 H 7.188954 7.021340 6.026465 4.948051 5.816813 6 7 8 9 10 6 O 0.000000 7 C 5.107958 0.000000 8 H 4.641815 1.099287 0.000000 9 H 5.808291 1.093285 1.785315 0.000000 10 H 5.808751 1.093363 1.785750 1.783202 0.000000 11 C 2.827158 5.020468 5.169009 5.613062 5.620282 12 S 2.888224 6.611078 6.581465 7.225984 7.236213 13 S 4.577139 5.512496 5.979479 5.964141 5.976632 14 C 5.240457 7.222815 7.592522 7.737196 7.656320 15 C 4.687212 7.650483 7.838394 8.153473 8.231647 16 H 6.248296 7.868585 8.337105 8.286206 8.288740 17 H 5.435444 7.469774 7.818988 8.099921 7.778955 18 H 5.056611 7.861534 8.068581 8.232813 8.538012 19 H 5.310698 8.633451 8.778565 9.184505 9.179187 11 12 13 14 15 11 C 0.000000 12 S 1.777697 0.000000 13 S 1.759830 2.966125 0.000000 14 C 2.666820 2.723563 1.813818 0.000000 15 C 2.682400 1.849498 2.688676 1.514074 0.000000 16 H 3.593187 3.706371 2.363511 1.090596 2.177006 17 H 3.068009 3.036138 2.410278 1.090706 2.163851 18 H 3.112704 2.443175 3.006729 2.164867 1.092566 19 H 3.623831 2.436020 3.670335 2.162025 1.095311 16 17 18 19 16 H 0.000000 17 H 1.782935 0.000000 18 H 2.442789 3.066615 0.000000 19 H 2.645639 2.434464 1.774748 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3256749 0.4864140 0.3602283 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 870.0404539892 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 870.0318682535 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.42283935 A.U. after 11 cycles Convg = 0.8422D-08 -V/T = 2.0023 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002911425 0.013025142 -0.000381904 2 8 -0.002693176 -0.004623084 0.000247064 3 7 -0.001668507 0.019005005 -0.001071829 4 6 0.005004190 -0.009300297 0.000831196 5 6 -0.003295737 -0.002252133 0.000218052 6 8 0.001457983 0.001065599 -0.000481903 7 6 -0.005343574 0.000046104 -0.000031434 8 1 -0.002164370 -0.001043473 0.000004579 9 1 -0.005304394 -0.000372484 -0.000149806 10 1 -0.005292804 -0.000341473 0.000116861 11 6 0.005033701 -0.008515494 0.000678518 12 16 0.010578417 -0.004261846 0.001360064 13 16 -0.001503908 -0.005161559 0.000946817 14 6 -0.000214821 -0.000557924 -0.000128383 15 6 0.003864116 0.000538418 -0.000483919 16 1 -0.001786524 0.000472033 -0.000184224 17 1 0.000164502 -0.000363060 -0.000208847 18 1 0.001713748 0.000600116 -0.000612638 19 1 0.004362583 0.002040408 -0.000668265 ------------------------------------------------------------------- Cartesian Forces: Max 0.019005005 RMS 0.004395741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000019113 Magnitude of corrector gradient = 0.0330879926 Magnitude of analytic gradient = 0.0331871169 Magnitude of difference = 0.0007063498 Angle between gradients (degrees)= 1.2092 Pt 10 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.582895 -0.832998 0.023010 2 8 0 2.529403 1.750095 -0.014685 3 7 0 1.427298 -0.669586 0.006942 4 6 0 0.513454 0.466831 -0.005865 5 6 0 1.294406 1.842270 -0.030551 6 8 0 0.496024 2.775607 -0.069441 7 6 0 4.045810 -0.895652 0.032127 8 1 0 4.333388 0.164970 0.008851 9 1 0 4.452499 -1.355614 0.936666 10 1 0 4.460770 -1.397631 -0.846023 11 6 0 -0.834467 0.281682 0.004502 12 16 0 -2.105630 1.523664 -0.011857 13 16 0 -1.446274 -1.367395 0.059599 14 6 0 -3.166448 -0.962013 -0.348983 15 6 0 -3.495975 0.352134 0.326930 16 1 0 -3.772171 -1.786613 0.028599 17 1 0 -3.278974 -0.890103 -1.431489 18 1 0 -3.612927 0.224707 1.405706 19 1 0 -4.423083 0.775646 -0.074041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.583921 0.000000 3 N 1.167204 2.658940 0.000000 4 C 2.443967 2.389748 1.458328 0.000000 5 C 2.969870 1.238534 2.515649 1.581875 0.000000 6 O 4.169604 2.278004 3.569658 2.309717 1.228838 7 C 1.464285 3.049862 2.628373 3.786205 3.882058 8 H 2.015035 2.401570 3.023549 3.831871 3.471355 9 H 2.145533 3.774758 3.238342 4.441368 4.597339 10 H 2.144865 3.785430 3.234123 4.445604 4.603022 11 C 3.594609 3.670453 2.453670 1.360616 2.639842 12 S 5.247603 4.640562 4.158399 2.824275 3.414982 13 S 4.064618 5.052748 2.957554 2.684995 4.221540 14 C 5.762809 6.317436 4.616785 3.962449 5.278695 15 C 6.200771 6.194851 5.038345 4.024851 5.029518 16 H 6.426218 7.226341 5.318148 4.842084 6.232374 17 H 6.039895 6.535688 4.926126 4.272725 5.508565 18 H 6.435743 6.486335 5.306616 4.367857 5.362953 19 H 7.188941 7.020693 6.026791 4.946656 5.816292 6 7 8 9 10 6 O 0.000000 7 C 5.107782 0.000000 8 H 4.641866 1.099164 0.000000 9 H 5.808005 1.093230 1.785275 0.000000 10 H 5.808459 1.093307 1.785709 1.783203 0.000000 11 C 2.827603 5.020357 5.169175 5.612635 5.619877 12 S 2.887782 6.610238 6.580839 7.224887 7.235151 13 S 4.577514 5.512375 5.979566 5.963632 5.976139 14 C 5.240386 7.222625 7.592475 7.736676 7.655800 15 C 4.686831 7.649994 7.838057 8.152694 8.230874 16 H 6.248276 7.868586 8.337215 8.285863 8.288401 17 H 5.435367 7.469583 7.818940 8.099415 7.778432 18 H 5.056345 7.861182 8.068377 8.232163 8.537380 19 H 5.310130 8.632882 8.778131 9.183667 9.178340 11 12 13 14 15 11 C 0.000000 12 S 1.777257 0.000000 13 S 1.759772 2.966155 0.000000 14 C 2.666433 2.723523 1.813911 0.000000 15 C 2.681893 1.849410 2.688776 1.514077 0.000000 16 H 3.592844 3.706336 2.363578 1.090611 2.177045 17 H 3.067697 3.036175 2.410382 1.090712 2.163857 18 H 3.112308 2.443096 3.006855 2.164851 1.092553 19 H 3.623304 2.435977 3.670405 2.161986 1.095294 16 17 18 19 16 H 0.000000 17 H 1.782928 0.000000 18 H 2.442784 3.066594 0.000000 19 H 2.645636 2.434413 1.774694 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3256334 0.4864575 0.3602489 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 870.0607569618 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 870.0521716695 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.42283722 A.U. after 11 cycles Convg = 0.7674D-08 -V/T = 2.0023 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002975008 0.012911878 -0.000382298 2 8 -0.002563616 -0.004589622 0.000248116 3 7 -0.002443817 0.019533032 -0.001074019 4 6 0.005830748 -0.010265272 0.000837013 5 6 -0.003461765 -0.002204230 0.000214339 6 8 0.001473438 0.001203744 -0.000483383 7 6 -0.005127828 0.000045050 -0.000027888 8 1 -0.002077369 -0.000974632 0.000003630 9 1 -0.005264518 -0.000374061 -0.000127314 10 1 -0.005252775 -0.000344847 0.000094301 11 6 0.004927461 -0.008338278 0.000680891 12 16 0.010343267 -0.004166024 0.001348531 13 16 -0.001486876 -0.005144459 0.000936158 14 6 -0.000205160 -0.000572755 -0.000129039 15 6 0.003830812 0.000528499 -0.000475556 16 1 -0.001779885 0.000479632 -0.000184014 17 1 0.000170761 -0.000362697 -0.000204153 18 1 0.001711536 0.000594865 -0.000603990 19 1 0.004350593 0.002040174 -0.000671325 ------------------------------------------------------------------- Cartesian Forces: Max 0.019533032 RMS 0.004465103 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000025172 Magnitude of corrector gradient = 0.0328018615 Magnitude of analytic gradient = 0.0337107890 Magnitude of difference = 0.0014172520 Angle between gradients (degrees)= 1.8737 Pt 10 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.582467 -0.833786 0.023039 2 8 0 2.529578 1.750395 -0.014712 3 7 0 1.426775 -0.669129 0.006976 4 6 0 0.514266 0.465630 -0.005884 5 6 0 1.294470 1.842382 -0.030562 6 8 0 0.496089 2.775640 -0.069407 7 6 0 4.046021 -0.895772 0.032134 8 1 0 4.333439 0.165019 0.008851 9 1 0 4.453014 -1.355584 0.936674 10 1 0 4.461281 -1.397603 -0.846023 11 6 0 -0.834366 0.282244 0.004438 12 16 0 -2.106302 1.524018 -0.011988 13 16 0 -1.446277 -1.366894 0.059548 14 6 0 -3.166472 -0.961968 -0.348979 15 6 0 -3.496318 0.352081 0.326963 16 1 0 -3.772010 -1.786679 0.028615 17 1 0 -3.279008 -0.890061 -1.431478 18 1 0 -3.613113 0.224643 1.405763 19 1 0 -4.423533 0.775427 -0.073968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.584997 0.000000 3 N 1.167473 2.659087 0.000000 4 C 2.442698 2.390017 1.456199 0.000000 5 C 2.970468 1.238630 2.515274 1.582648 0.000000 6 O 4.170069 2.277981 3.569096 2.310955 1.228777 7 C 1.464894 3.050245 2.629154 3.785255 3.882325 8 H 2.015866 2.401642 3.023988 3.831014 3.471373 9 H 2.146147 3.775162 3.239395 4.440605 4.597709 10 H 2.145483 3.785821 3.235198 4.444817 4.603386 11 C 3.594526 3.670416 2.453136 1.361082 2.639546 12 S 5.248335 4.641405 4.158471 2.826234 3.415692 13 S 4.064027 5.052764 2.957037 2.684428 4.221287 14 C 5.762389 6.317724 4.616317 3.962775 5.278805 15 C 6.200829 6.195437 5.038065 4.025973 5.029958 16 H 6.425529 7.226533 5.317589 4.842132 6.232400 17 H 6.039509 6.535970 4.925683 4.273071 5.508676 18 H 6.435636 6.486780 5.306213 4.368761 5.363253 19 H 7.189089 7.021383 6.026557 4.947975 5.816858 6 7 8 9 10 6 O 0.000000 7 C 5.107993 0.000000 8 H 4.641844 1.099286 0.000000 9 H 5.808310 1.093281 1.785326 0.000000 10 H 5.808772 1.093359 1.785761 1.783211 0.000000 11 C 2.827117 5.020624 5.169136 5.613192 5.620413 12 S 2.888303 6.611234 6.581609 7.226111 7.236340 13 S 4.577117 5.512536 5.979502 5.964152 5.976641 14 C 5.240442 7.222859 7.592550 7.737209 7.656334 15 C 4.687223 7.650552 7.838449 8.153511 8.231686 16 H 6.248283 7.868630 8.337135 8.286220 8.288754 17 H 5.435435 7.469822 7.819021 8.099939 7.778973 18 H 5.056605 7.861585 8.068618 8.232834 8.538035 19 H 5.310701 8.633511 8.778611 9.184535 9.179217 11 12 13 14 15 11 C 0.000000 12 S 1.777665 0.000000 13 S 1.759866 2.966162 0.000000 14 C 2.666775 2.723536 1.813817 0.000000 15 C 2.682329 1.849451 2.688689 1.514074 0.000000 16 H 3.593157 3.706339 2.363517 1.090597 2.176996 17 H 3.067968 3.036111 2.410276 1.090705 2.163852 18 H 3.112629 2.443127 3.006735 2.164868 1.092562 19 H 3.623740 2.435937 3.670342 2.162030 1.095306 16 17 18 19 16 H 0.000000 17 H 1.782932 0.000000 18 H 2.442785 3.066615 0.000000 19 H 2.645636 2.434465 1.774752 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3256143 0.4864008 0.3602166 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 870.0263352514 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 870.0177495098 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.42281467 A.U. after 11 cycles Convg = 0.7205D-08 -V/T = 2.0023 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003085202 0.013062208 -0.000383897 2 8 -0.002700295 -0.004624961 0.000247024 3 7 -0.001598086 0.019082320 -0.001072587 4 6 0.005040828 -0.009406089 0.000834210 5 6 -0.003273075 -0.002282868 0.000218273 6 8 0.001444896 0.001094891 -0.000482554 7 6 -0.005327059 0.000035371 -0.000030711 8 1 -0.002168012 -0.001042245 0.000004535 9 1 -0.005295898 -0.000372601 -0.000149502 10 1 -0.005284333 -0.000341705 0.000116573 11 6 0.005086606 -0.008528470 0.000678437 12 16 0.010580824 -0.004251995 0.001357346 13 16 -0.001504874 -0.005143474 0.000947033 14 6 -0.000219397 -0.000561783 -0.000128476 15 6 0.003857754 0.000535430 -0.000483910 16 1 -0.001786149 0.000471860 -0.000184515 17 1 0.000164035 -0.000362338 -0.000209194 18 1 0.001711098 0.000598693 -0.000610596 19 1 0.004356339 0.002037756 -0.000667490 ------------------------------------------------------------------- Cartesian Forces: Max 0.019082320 RMS 0.004410112 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000013005 Magnitude of corrector gradient = 0.0335573413 Magnitude of analytic gradient = 0.0332956160 Magnitude of difference = 0.0007620340 Angle between gradients (degrees)= 1.2268 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0106272699 Current lowest Hessian eigenvalue = 0.0003953924 Pt 10 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09848 NET REACTION COORDINATE UP TO THIS POINT = 0.99785 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.577487 -0.813215 0.022425 2 8 0 2.525358 1.743085 -0.014316 3 7 0 1.423843 -0.638877 0.005282 4 6 0 0.522644 0.450160 -0.004558 5 6 0 1.289192 1.838865 -0.030221 6 8 0 0.498377 2.777525 -0.070177 7 6 0 4.037841 -0.895662 0.032086 8 1 0 4.330150 0.163477 0.008857 9 1 0 4.444624 -1.356189 0.936484 10 1 0 4.452910 -1.398161 -0.845886 11 6 0 -0.826433 0.268917 0.005526 12 16 0 -2.089813 1.517380 -0.009836 13 16 0 -1.448625 -1.375066 0.061030 14 6 0 -3.166796 -0.962886 -0.349180 15 6 0 -3.490215 0.352915 0.326205 16 1 0 -3.774857 -1.785911 0.028322 17 1 0 -3.278730 -0.890642 -1.431803 18 1 0 -3.610376 0.225594 1.404801 19 1 0 -4.416582 0.778691 -0.075042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.557095 0.000000 3 N 1.166869 2.624397 0.000000 4 C 2.412307 2.383823 1.413597 0.000000 5 C 2.948899 1.239972 2.481652 1.586430 0.000000 6 O 4.150263 2.276365 3.540336 2.328417 1.228034 7 C 1.462711 3.041832 2.626717 3.764199 3.877704 8 H 2.006474 2.398535 3.015030 3.818308 3.472157 9 H 2.148610 3.767373 3.241418 4.419319 4.593434 10 H 2.147868 3.778146 3.236703 4.423925 4.599212 11 C 3.571829 3.661702 2.426485 1.361234 2.634746 12 S 5.216935 4.620689 4.122554 2.822041 3.394326 13 S 4.065310 5.051839 2.965831 2.687313 4.222952 14 C 5.758236 6.311499 4.615689 3.965782 5.273270 15 C 6.186207 6.183497 5.023406 4.027641 5.017751 16 H 6.426387 7.221380 5.323786 4.844544 6.227923 17 H 6.034571 6.529412 4.923697 4.276122 5.502777 18 H 6.424931 6.477954 5.296161 4.372479 5.354223 19 H 7.173609 7.008871 6.010534 4.950642 5.803606 6 7 8 9 10 6 O 0.000000 7 C 5.102016 0.000000 8 H 4.639178 1.098981 0.000000 9 H 5.802915 1.093386 1.784091 0.000000 10 H 5.803138 1.093445 1.784480 1.782883 0.000000 11 C 2.837952 5.001811 5.157662 5.593897 5.601385 12 S 2.879295 6.585794 6.561199 7.200818 7.211559 13 S 4.588251 5.507447 5.980308 5.957949 5.970858 14 C 5.244236 7.215031 7.589538 7.729251 7.648274 15 C 4.684520 7.636562 7.829094 8.139726 8.217865 16 H 6.252614 7.863257 8.336164 8.280657 8.283159 17 H 5.438384 7.461582 7.815480 8.091706 7.770401 18 H 5.056655 7.850910 8.062535 8.222188 8.527529 19 H 5.305864 8.619293 8.768743 9.170707 9.165194 11 12 13 14 15 11 C 0.000000 12 S 1.776240 0.000000 13 S 1.758660 2.963510 0.000000 14 C 2.668418 2.725209 1.813912 0.000000 15 C 2.684330 1.852034 2.687811 1.513960 0.000000 16 H 3.593889 3.708445 2.362460 1.090695 2.178149 17 H 3.069894 3.038764 2.410913 1.090790 2.163736 18 H 3.116117 2.445817 3.006826 2.164647 1.092712 19 H 3.627056 2.442083 3.669599 2.161066 1.095646 16 17 18 19 16 H 0.000000 17 H 1.783147 0.000000 18 H 2.442930 3.066317 0.000000 19 H 2.645691 2.433553 1.773646 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3310701 0.4883229 0.3616724 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 871.7394143797 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 871.7308327348 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.42546718 A.U. after 14 cycles Convg = 0.7243D-08 -V/T = 2.0023 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000293119 0.011533878 -0.000372972 2 8 -0.002643298 -0.003952357 0.000273818 3 7 0.003866871 0.006741733 -0.000747066 4 6 -0.002929430 0.002108575 0.000544788 5 6 -0.001940227 -0.001712236 0.000186684 6 8 0.000564737 0.000294566 -0.000437900 7 6 -0.004340313 0.000634015 -0.000064025 8 1 -0.001376174 -0.000816226 -0.000001032 9 1 -0.005622371 -0.000382211 -0.000072416 10 1 -0.005586720 -0.000353794 0.000020083 11 6 0.002683611 -0.007607767 0.000719639 12 16 0.009320034 -0.004221755 0.001445768 13 16 -0.000872819 -0.005424868 0.000772747 14 6 0.000039673 -0.000545100 -0.000075590 15 6 0.003946532 0.000541533 -0.000440529 16 1 -0.001846067 0.000625358 -0.000184342 17 1 0.000281930 -0.000427457 -0.000173578 18 1 0.001946327 0.000675236 -0.000630516 19 1 0.004800823 0.002288876 -0.000763562 ------------------------------------------------------------------- Cartesian Forces: Max 0.011533878 RMS 0.003188860 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.579472 -0.811169 0.022340 2 8 0 2.524885 1.742377 -0.014228 3 7 0 1.426139 -0.642622 0.005237 4 6 0 0.518935 0.455667 -0.004556 5 6 0 1.289156 1.838712 -0.030192 6 8 0 0.498041 2.777362 -0.070273 7 6 0 4.037464 -0.895175 0.032059 8 1 0 4.330223 0.163402 0.008854 9 1 0 4.442979 -1.356285 0.936496 10 1 0 4.451286 -1.398253 -0.845923 11 6 0 -0.827298 0.267494 0.005737 12 16 0 -2.088167 1.516349 -0.009419 13 16 0 -1.448500 -1.376674 0.061149 14 6 0 -3.166654 -0.963028 -0.349181 15 6 0 -3.489150 0.353070 0.326119 16 1 0 -3.775361 -1.785666 0.028273 17 1 0 -3.278597 -0.890784 -1.431827 18 1 0 -3.609750 0.225806 1.404627 19 1 0 -4.415101 0.779417 -0.075291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.554391 0.000000 3 N 1.165709 2.625994 0.000000 4 C 2.418969 2.383181 1.424554 0.000000 5 C 2.947803 1.239581 2.485364 1.583259 0.000000 6 O 4.149517 2.276496 3.544483 2.322719 1.228224 7 C 1.460442 3.040842 2.623646 3.769106 3.877010 8 H 2.003772 2.398529 3.013868 3.822502 3.472215 9 H 2.146041 3.766254 3.236956 4.423446 4.592286 10 H 2.145283 3.777075 3.232177 4.428127 4.598089 11 C 3.573496 3.662351 2.430286 1.359360 2.636171 12 S 5.215860 4.618588 4.124526 2.814613 3.392736 13 S 4.067660 5.051926 2.967407 2.689348 4.223956 14 C 5.760126 6.310708 4.617577 3.964219 5.273115 15 C 6.186752 6.181799 5.025379 4.023011 5.016602 16 H 6.429120 7.220942 5.325662 4.844133 6.228071 17 H 6.036382 6.528670 4.925574 4.274492 5.502645 18 H 6.425924 6.476642 5.298361 4.368600 5.353452 19 H 7.173809 7.006742 6.012384 4.945152 5.801956 6 7 8 9 10 6 O 0.000000 7 C 5.101521 0.000000 8 H 4.639469 1.098560 0.000000 9 H 5.801996 1.093194 1.784008 0.000000 10 H 5.802202 1.093246 1.784395 1.782932 0.000000 11 C 2.839320 5.001840 5.158573 5.592745 5.600312 12 S 2.877903 6.583351 6.559461 7.197405 7.208265 13 S 4.589369 5.507130 5.980654 5.956188 5.969148 14 C 5.243882 7.214517 7.589480 7.727492 7.646515 15 C 4.683162 7.635084 7.828106 8.137145 8.215312 16 H 6.252431 7.863410 8.336651 8.279514 8.282031 17 H 5.438026 7.461081 7.815435 8.090017 7.768649 18 H 5.055661 7.849867 8.061963 8.220012 8.525423 19 H 5.303845 8.617519 8.767397 9.167907 9.162366 11 12 13 14 15 11 C 0.000000 12 S 1.774727 0.000000 13 S 1.758479 2.963737 0.000000 14 C 2.666971 2.725048 1.814257 0.000000 15 C 2.682428 1.851637 2.688210 1.513984 0.000000 16 H 3.592638 3.708281 2.362761 1.090747 2.178260 17 H 3.068724 3.038859 2.411290 1.090813 2.163766 18 H 3.114589 2.445454 3.007304 2.164602 1.092666 19 H 3.625046 2.441727 3.669886 2.160960 1.095576 16 17 18 19 16 H 0.000000 17 H 1.783109 0.000000 18 H 2.442907 3.066253 0.000000 19 H 2.645683 2.433394 1.773480 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3307603 0.4884364 0.3617114 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 871.7636564142 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 871.7550762787 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.42560196 A.U. after 13 cycles Convg = 0.3408D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000216115 0.011046923 -0.000363161 2 8 -0.002090357 -0.003866200 0.000277667 3 7 -0.000883469 0.010198923 -0.000788825 4 6 0.001515988 -0.002816093 0.000580978 5 6 -0.002756797 -0.001554300 0.000174521 6 8 0.000696626 0.000841289 -0.000445338 7 6 -0.003580450 0.000640670 -0.000047679 8 1 -0.001069593 -0.000585744 -0.000003860 9 1 -0.005484550 -0.000383414 0.000000209 10 1 -0.005449578 -0.000361898 -0.000053327 11 6 0.002216551 -0.006978985 0.000727369 12 16 0.008469617 -0.003867557 0.001400275 13 16 -0.000849582 -0.005379535 0.000745416 14 6 0.000068034 -0.000595438 -0.000086409 15 6 0.003823747 0.000509031 -0.000408132 16 1 -0.001817799 0.000646987 -0.000182228 17 1 0.000300799 -0.000423863 -0.000154980 18 1 0.001930288 0.000651674 -0.000600711 19 1 0.004744407 0.002277530 -0.000771788 ------------------------------------------------------------------- Cartesian Forces: Max 0.011046923 RMS 0.003159770 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000350868 Magnitude of corrector gradient = 0.0244265776 Magnitude of analytic gradient = 0.0238557375 Magnitude of difference = 0.0035566610 Angle between gradients (degrees)= 8.3398 Pt 11 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.580479 -0.810606 0.022299 2 8 0 2.524853 1.742252 -0.014179 3 7 0 1.426506 -0.645102 0.005269 4 6 0 0.517668 0.457861 -0.004594 5 6 0 1.289099 1.838800 -0.030189 6 8 0 0.497792 2.777379 -0.070312 7 6 0 4.037786 -0.894823 0.032044 8 1 0 4.330633 0.163554 0.008849 9 1 0 4.442225 -1.356342 0.936579 10 1 0 4.450548 -1.398311 -0.846022 11 6 0 -0.828115 0.267341 0.005852 12 16 0 -2.088092 1.516068 -0.009230 13 16 0 -1.448324 -1.377398 0.061144 14 6 0 -3.166516 -0.963128 -0.349171 15 6 0 -3.488703 0.353104 0.326104 16 1 0 -3.775609 -1.785501 0.028251 17 1 0 -3.278491 -0.890868 -1.431821 18 1 0 -3.609406 0.225909 1.404563 19 1 0 -4.414334 0.779812 -0.075438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.553725 0.000000 3 N 1.165906 2.627966 0.000000 4 C 2.421761 2.382970 1.429199 0.000000 5 C 2.947842 1.239623 2.487952 1.582010 0.000000 6 O 4.149675 2.276755 3.547054 2.320534 1.228295 7 C 1.459770 3.040604 2.623330 3.771251 3.877093 8 H 2.003049 2.398679 3.014613 3.824330 3.472593 9 H 2.144722 3.765839 3.235392 4.424849 4.591924 10 H 2.143953 3.776692 3.230612 4.429551 4.597742 11 C 3.575018 3.663080 2.432255 1.359241 2.636926 12 S 5.216317 4.618489 4.125925 2.812437 3.392641 13 S 4.068663 5.052131 2.967158 2.690282 4.224424 14 C 5.761008 6.310545 4.617642 3.963730 5.273050 15 C 6.187204 6.181293 5.025796 4.021360 5.016137 16 H 6.430421 7.220987 5.325696 4.844169 6.228181 17 H 6.037254 6.528539 4.925710 4.273975 5.502594 18 H 6.426484 6.476207 5.298782 4.367180 5.353063 19 H 7.174009 7.005881 6.012679 4.943007 5.801091 6 7 8 9 10 6 O 0.000000 7 C 5.101677 0.000000 8 H 4.639937 1.098390 0.000000 9 H 5.801726 1.093048 1.784158 0.000000 10 H 5.801930 1.093102 1.784547 1.783115 0.000000 11 C 2.839739 5.002829 5.159792 5.592770 5.600390 12 S 2.877747 6.583348 6.559699 7.196549 7.207471 13 S 4.589860 5.507370 5.981104 5.955283 5.968256 14 C 5.243692 7.214704 7.589785 7.726623 7.645647 15 C 4.682563 7.634909 7.828065 8.136000 8.214198 16 H 6.252322 7.863998 8.337287 8.279011 8.281541 17 H 5.437835 7.461288 7.815760 8.089217 7.767799 18 H 5.055129 7.849802 8.062017 8.218958 8.524440 19 H 5.302761 8.617093 8.767060 9.166568 9.161013 11 12 13 14 15 11 C 0.000000 12 S 1.774003 0.000000 13 S 1.758660 2.964186 0.000000 14 C 2.666124 2.724880 1.814432 0.000000 15 C 2.681165 1.851120 2.688492 1.514024 0.000000 16 H 3.591989 3.708028 2.363024 1.090751 2.178224 17 H 3.068012 3.038775 2.411465 1.090821 2.163782 18 H 3.113469 2.444937 3.007598 2.164612 1.092622 19 H 3.623563 2.440873 3.670072 2.160977 1.095495 16 17 18 19 16 H 0.000000 17 H 1.783061 0.000000 18 H 2.442872 3.066230 0.000000 19 H 2.645667 2.433328 1.773450 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3303812 0.4884314 0.3616806 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 871.7070998695 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 871.6985202511 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.42557800 A.U. after 12 cycles Convg = 0.3735D-08 -V/T = 2.0023 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000732709 0.011136007 -0.000371192 2 8 -0.002091154 -0.003843571 0.000275460 3 7 -0.001462998 0.011523311 -0.000798983 4 6 0.002619039 -0.004754413 0.000606742 5 6 -0.002835024 -0.001621300 0.000172304 6 8 0.000777751 0.001018844 -0.000445358 7 6 -0.003518427 0.000609146 -0.000044982 8 1 -0.000955719 -0.000506287 -0.000004843 9 1 -0.005353592 -0.000390493 0.000044807 10 1 -0.005318791 -0.000371357 -0.000095221 11 6 0.002636864 -0.006837699 0.000725769 12 16 0.008259416 -0.003715572 0.001365451 13 16 -0.000889997 -0.005194150 0.000727556 14 6 0.000057383 -0.000622716 -0.000085139 15 6 0.003732785 0.000464379 -0.000399071 16 1 -0.001807337 0.000645174 -0.000178951 17 1 0.000309723 -0.000421342 -0.000149677 18 1 0.001905458 0.000632887 -0.000574689 19 1 0.004667327 0.002249152 -0.000769984 ------------------------------------------------------------------- Cartesian Forces: Max 0.011523311 RMS 0.003271227 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000137906 Magnitude of corrector gradient = 0.0223907001 Magnitude of analytic gradient = 0.0246972186 Magnitude of difference = 0.0040696476 Angle between gradients (degrees)= 8.1763 Pt 11 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.579000 -0.812076 0.022375 2 8 0 2.525216 1.742858 -0.014258 3 7 0 1.425085 -0.642233 0.005307 4 6 0 0.520241 0.454065 -0.004610 5 6 0 1.289210 1.838831 -0.030206 6 8 0 0.498088 2.777308 -0.070224 7 6 0 4.037797 -0.895307 0.032066 8 1 0 4.330394 0.163475 0.008854 9 1 0 4.443576 -1.356247 0.936516 10 1 0 4.451879 -1.398217 -0.845938 11 6 0 -0.827285 0.268356 0.005659 12 16 0 -2.089169 1.516788 -0.009570 13 16 0 -1.448467 -1.376064 0.061066 14 6 0 -3.166651 -0.962972 -0.349171 15 6 0 -3.489565 0.352999 0.326163 16 1 0 -3.775160 -1.785723 0.028292 17 1 0 -3.278624 -0.890741 -1.431807 18 1 0 -3.609954 0.225735 1.404695 19 1 0 -4.415612 0.779166 -0.075210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.555763 0.000000 3 N 1.166472 2.626658 0.000000 4 C 2.417091 2.383485 1.421517 0.000000 5 C 2.948497 1.239828 2.485036 1.584155 0.000000 6 O 4.149994 2.276503 3.543768 2.324275 1.228094 7 C 1.461202 3.041375 2.625076 3.767672 3.877386 8 H 2.004811 2.398678 3.014963 3.821242 3.472340 9 H 2.146723 3.766766 3.238557 4.422160 4.592722 10 H 2.145975 3.777576 3.233824 4.426800 4.598519 11 C 3.573569 3.662487 2.429474 1.360302 2.635760 12 S 5.216936 4.619921 4.124509 2.817521 3.393756 13 S 4.066948 5.052079 2.966297 2.688772 4.223596 14 C 5.759628 6.311182 4.616553 3.964831 5.273191 15 C 6.186854 6.182651 5.024661 4.024695 5.017109 16 H 6.428326 7.221318 5.324533 4.844400 6.228055 17 H 6.035941 6.529153 4.924625 4.275134 5.502741 18 H 6.425808 6.477298 5.297478 4.369987 5.353768 19 H 7.173993 7.007675 6.011706 4.947052 5.802579 6 7 8 9 10 6 O 0.000000 7 C 5.101775 0.000000 8 H 4.639498 1.098714 0.000000 9 H 5.802299 1.093230 1.784075 0.000000 10 H 5.802517 1.093285 1.784464 1.782968 0.000000 11 C 2.838523 5.002383 5.158747 5.593550 5.601095 12 S 2.878626 6.584804 6.560685 7.199038 7.209860 13 S 4.588771 5.507364 5.980647 5.956758 5.969693 14 C 5.243836 7.214845 7.589647 7.728079 7.647105 15 C 4.683564 7.635832 7.828688 8.138106 8.216271 16 H 6.252329 7.863533 8.336652 8.279912 8.282429 17 H 5.438018 7.461431 7.815627 8.090613 7.769264 18 H 5.055880 7.850410 8.062343 8.220778 8.526179 19 H 5.304437 8.618323 8.768054 9.168903 9.163374 11 12 13 14 15 11 C 0.000000 12 S 1.775151 0.000000 13 S 1.758709 2.963795 0.000000 14 C 2.667340 2.724978 1.814138 0.000000 15 C 2.682838 1.851548 2.688125 1.513978 0.000000 16 H 3.593010 3.708178 2.362710 1.090726 2.178170 17 H 3.069019 3.038710 2.411158 1.090805 2.163757 18 H 3.114861 2.445353 3.007179 2.164621 1.092667 19 H 3.625404 2.441461 3.669815 2.161019 1.095574 16 17 18 19 16 H 0.000000 17 H 1.783096 0.000000 18 H 2.442896 3.066275 0.000000 19 H 2.645666 2.433452 1.773554 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3307351 0.4883562 0.3616657 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 871.7118379855 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 871.7032573988 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.42552805 A.U. after 12 cycles Convg = 0.7557D-08 -V/T = 2.0023 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000683005 0.011370896 -0.000373912 2 8 -0.002396112 -0.003939121 0.000275732 3 7 0.001290252 0.009252913 -0.000777914 4 6 -0.000136933 -0.001435007 0.000582442 5 6 -0.002308297 -0.001729706 0.000180036 6 8 0.000609902 0.000747753 -0.000445162 7 6 -0.003878823 0.000631372 -0.000052644 8 1 -0.001185233 -0.000671016 -0.000002840 9 1 -0.005502852 -0.000388403 -0.000015388 10 1 -0.005468316 -0.000364909 -0.000036617 11 6 0.002689618 -0.007258728 0.000723415 12 16 0.008828376 -0.003955254 0.001404100 13 16 -0.000868660 -0.005307553 0.000754795 14 6 0.000040752 -0.000591954 -0.000084746 15 6 0.003839179 0.000501462 -0.000418484 16 1 -0.001826236 0.000635397 -0.000182046 17 1 0.000294157 -0.000422166 -0.000161788 18 1 0.001925363 0.000653835 -0.000602564 19 1 0.004736868 0.002270188 -0.000766414 ------------------------------------------------------------------- Cartesian Forces: Max 0.011370896 RMS 0.003152709 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000279393 Magnitude of corrector gradient = 0.0248173952 Magnitude of analytic gradient = 0.0238024275 Magnitude of difference = 0.0049909946 Angle between gradients (degrees)= 11.5394 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0311642103 Current lowest Hessian eigenvalue = 0.0003953819 Pt 11 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.579693 -0.811732 0.022364 2 8 0 2.525096 1.742670 -0.014245 3 7 0 1.426029 -0.643499 0.005297 4 6 0 0.518893 0.456094 -0.004613 5 6 0 1.289295 1.838786 -0.030200 6 8 0 0.497978 2.777234 -0.070242 7 6 0 4.037692 -0.895237 0.032062 8 1 0 4.330265 0.163395 0.008854 9 1 0 4.443269 -1.356258 0.936484 10 1 0 4.451574 -1.398226 -0.845910 11 6 0 -0.827575 0.267973 0.005689 12 16 0 -2.088694 1.516530 -0.009489 13 16 0 -1.448432 -1.376407 0.061105 14 6 0 -3.166642 -0.962978 -0.349174 15 6 0 -3.489356 0.353055 0.326141 16 1 0 -3.775237 -1.785696 0.028282 17 1 0 -3.278619 -0.890758 -1.431817 18 1 0 -3.609861 0.225776 1.404652 19 1 0 -4.415368 0.779278 -0.075241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.555248 0.000000 3 N 1.165991 2.627191 0.000000 4 C 2.419712 2.383322 1.425517 0.000000 5 C 2.948413 1.239636 2.486302 1.583039 0.000000 6 O 4.150035 2.276546 3.545194 2.322162 1.228198 7 C 1.460420 3.041158 2.623904 3.769534 3.877169 8 H 2.003886 2.398599 3.014246 3.822619 3.472169 9 H 2.145935 3.766514 3.237108 4.423913 4.592421 10 H 2.145183 3.777329 3.232350 4.428573 4.598221 11 C 3.574285 3.662722 2.430949 1.359585 2.636263 12 S 5.216863 4.619332 4.125437 2.814971 3.393389 13 S 4.067696 5.052054 2.966951 2.689376 4.223855 14 C 5.760320 6.310990 4.617396 3.964298 5.273235 15 C 6.187275 6.182276 5.025642 4.023192 5.016960 16 H 6.429135 7.221175 5.325252 4.844198 6.228144 17 H 6.036614 6.528979 4.925460 4.274578 5.502798 18 H 6.426330 6.477031 5.298492 4.368716 5.353721 19 H 7.174379 7.007273 6.012711 4.945337 5.802393 6 7 8 9 10 6 O 0.000000 7 C 5.101674 0.000000 8 H 4.639486 1.098563 0.000000 9 H 5.802118 1.093166 1.783988 0.000000 10 H 5.802331 1.093220 1.784377 1.782907 0.000000 11 C 2.838882 5.002456 5.158901 5.593415 5.600968 12 S 2.878184 6.584144 6.560058 7.198216 7.209058 13 S 4.588954 5.507261 5.980558 5.956411 5.969357 14 C 5.243704 7.214732 7.589501 7.727763 7.646790 15 C 4.683226 7.635520 7.828354 8.137617 8.215781 16 H 6.252232 7.863510 8.336576 8.279679 8.282196 17 H 5.437899 7.461325 7.815491 8.090309 7.768957 18 H 5.055650 7.850206 8.062118 8.220396 8.525792 19 H 5.304038 8.617989 8.767695 9.168399 9.162866 11 12 13 14 15 11 C 0.000000 12 S 1.774697 0.000000 13 S 1.758556 2.963782 0.000000 14 C 2.666909 2.724944 1.814248 0.000000 15 C 2.682352 1.851534 2.688243 1.513981 0.000000 16 H 3.592600 3.708173 2.362756 1.090745 2.178234 17 H 3.068664 3.038745 2.411277 1.090812 2.163769 18 H 3.114481 2.445361 3.007304 2.164598 1.092661 19 H 3.624947 2.441572 3.669915 2.160975 1.095569 16 17 18 19 16 H 0.000000 17 H 1.783097 0.000000 18 H 2.442900 3.066256 0.000000 19 H 2.645671 2.433417 1.773497 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3306287 0.4883733 0.3616671 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 871.7112629154 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 871.7026828297 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.42553241 A.U. after 12 cycles Convg = 0.3483D-08 -V/T = 2.0023 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000405290 0.011186635 -0.000370063 2 8 -0.002174527 -0.003903491 0.000277179 3 7 -0.000490183 0.010452843 -0.000793458 4 6 0.001499451 -0.003153105 0.000592733 5 6 -0.002657445 -0.001614871 0.000175398 6 8 0.000679043 0.000918603 -0.000448239 7 6 -0.003581993 0.000631107 -0.000046820 8 1 -0.001086572 -0.000581672 -0.000003969 9 1 -0.005471196 -0.000392234 0.000013994 10 1 -0.005437441 -0.000371062 -0.000065757 11 6 0.002457852 -0.007021009 0.000728144 12 16 0.008516276 -0.003847011 0.001396545 13 16 -0.000859870 -0.005343272 0.000747433 14 6 0.000057710 -0.000608206 -0.000087282 15 6 0.003813323 0.000497985 -0.000408971 16 1 -0.001819394 0.000645229 -0.000182531 17 1 0.000298974 -0.000421140 -0.000155851 18 1 0.001925757 0.000650740 -0.000597985 19 1 0.004735526 0.002273930 -0.000770499 ------------------------------------------------------------------- Cartesian Forces: Max 0.011186635 RMS 0.003192561 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000061800 Magnitude of corrector gradient = 0.0236952017 Magnitude of analytic gradient = 0.0241033067 Magnitude of difference = 0.0020650086 Angle between gradients (degrees)= 4.8546 Pt 11 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.579859 -0.811804 0.022354 2 8 0 2.525105 1.742670 -0.014232 3 7 0 1.425981 -0.644146 0.005314 4 6 0 0.518716 0.456384 -0.004622 5 6 0 1.289277 1.838873 -0.030204 6 8 0 0.497907 2.777301 -0.070251 7 6 0 4.037908 -0.895115 0.032058 8 1 0 4.330468 0.163507 0.008852 9 1 0 4.443135 -1.356276 0.936530 10 1 0 4.451445 -1.398246 -0.845959 11 6 0 -0.827824 0.268062 0.005721 12 16 0 -2.088873 1.516552 -0.009457 13 16 0 -1.448367 -1.376535 0.061086 14 6 0 -3.166600 -0.963016 -0.349170 15 6 0 -3.489287 0.353045 0.326146 16 1 0 -3.775302 -1.785652 0.028279 17 1 0 -3.278583 -0.890781 -1.431811 18 1 0 -3.609775 0.225795 1.404649 19 1 0 -4.415192 0.779381 -0.075283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.555323 0.000000 3 N 1.166119 2.627802 0.000000 4 C 2.420194 2.383321 1.426321 0.000000 5 C 2.948636 1.239669 2.487033 1.582939 0.000000 6 O 4.150274 2.276649 3.545889 2.321938 1.228217 7 C 1.460459 3.041155 2.624093 3.769961 3.877311 8 H 2.004007 2.398672 3.014691 3.823011 3.472351 9 H 2.145685 3.766464 3.236898 4.424089 4.592425 10 H 2.144928 3.777289 3.232146 4.428753 4.598228 11 C 3.574730 3.662922 2.431411 1.359685 2.636448 12 S 5.217213 4.619517 4.125897 2.814871 3.393555 13 S 4.067803 5.052087 2.966712 2.689484 4.223965 14 C 5.760441 6.310976 4.617265 3.964210 5.273250 15 C 6.187382 6.182218 5.025652 4.022956 5.016906 16 H 6.429346 7.221218 5.325121 4.844213 6.228207 17 H 6.036735 6.528965 4.925350 4.274482 5.502805 18 H 6.426423 6.476950 5.298469 4.368484 5.353647 19 H 7.174409 7.007094 6.012672 4.944974 5.802200 6 7 8 9 10 6 O 0.000000 7 C 5.101834 0.000000 8 H 4.639687 1.098549 0.000000 9 H 5.802145 1.093137 1.784102 0.000000 10 H 5.802359 1.093192 1.784491 1.783003 0.000000 11 C 2.838946 5.002901 5.159353 5.593558 5.601127 12 S 2.878300 6.584474 6.560412 7.198274 7.209129 13 S 4.589072 5.507433 5.980751 5.956224 5.969169 14 C 5.243699 7.214906 7.589681 7.727596 7.646623 15 C 4.683147 7.635643 7.828484 8.137423 8.215600 16 H 6.252245 7.863798 8.336852 8.279613 8.282134 17 H 5.437881 7.461499 7.815669 8.090157 7.768788 18 H 5.055548 7.850318 8.062232 8.220185 8.525609 19 H 5.303796 8.618025 8.767722 9.168138 9.162601 11 12 13 14 15 11 C 0.000000 12 S 1.774599 0.000000 13 S 1.758646 2.963980 0.000000 14 C 2.666715 2.724914 1.814286 0.000000 15 C 2.682029 1.851361 2.688319 1.514000 0.000000 16 H 3.592475 3.708102 2.362855 1.090741 2.178200 17 H 3.068490 3.038709 2.411304 1.090812 2.163773 18 H 3.114167 2.445178 3.007375 2.164614 1.092647 19 H 3.624530 2.441212 3.669962 2.161005 1.095540 16 17 18 19 16 H 0.000000 17 H 1.783083 0.000000 18 H 2.442889 3.066257 0.000000 19 H 2.645671 2.433411 1.773514 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3304753 0.4883573 0.3616470 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 871.6810266182 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 871.6724464947 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.42551528 A.U. after 10 cycles Convg = 0.6608D-08 -V/T = 2.0023 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000673129 0.011259731 -0.000372254 2 8 -0.002213975 -0.003893900 0.000275320 3 7 -0.000403622 0.010693300 -0.000795206 4 6 0.001558040 -0.003434357 0.000598713 5 6 -0.002638539 -0.001662215 0.000176720 6 8 0.000713278 0.000913130 -0.000447006 7 6 -0.003671443 0.000610748 -0.000047562 8 1 -0.001081581 -0.000583688 -0.000003875 9 1 -0.005430444 -0.000390860 0.000016738 10 1 -0.005396429 -0.000369697 -0.000067642 11 6 0.002648468 -0.007033848 0.000725465 12 16 0.008531034 -0.003835499 0.001387269 13 16 -0.000886900 -0.005275339 0.000744438 14 6 0.000049628 -0.000609243 -0.000085666 15 6 0.003791510 0.000486798 -0.000409615 16 1 -0.001816563 0.000640831 -0.000181475 17 1 0.000299740 -0.000420854 -0.000155704 18 1 0.001915178 0.000644716 -0.000591002 19 1 0.004705748 0.002260244 -0.000767654 ------------------------------------------------------------------- Cartesian Forces: Max 0.011259731 RMS 0.003216939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000004671 Magnitude of corrector gradient = 0.0239680468 Magnitude of analytic gradient = 0.0242873582 Magnitude of difference = 0.0006416025 Angle between gradients (degrees)= 1.3216 Pt 11 Step number 6 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.579444 -0.812341 0.022380 2 8 0 2.525236 1.742910 -0.014257 3 7 0 1.425595 -0.643511 0.005338 4 6 0 0.519405 0.455369 -0.004637 5 6 0 1.289352 1.838895 -0.030210 6 8 0 0.497981 2.777248 -0.070220 7 6 0 4.037932 -0.895255 0.032064 8 1 0 4.330434 0.163488 0.008854 9 1 0 4.443574 -1.356242 0.936511 10 1 0 4.451880 -1.398213 -0.845934 11 6 0 -0.827610 0.268441 0.005658 12 16 0 -2.089287 1.516801 -0.009570 13 16 0 -1.448397 -1.376083 0.061052 14 6 0 -3.166635 -0.962963 -0.349168 15 6 0 -3.489575 0.353006 0.326169 16 1 0 -3.775155 -1.785719 0.028293 17 1 0 -3.278620 -0.890742 -1.431805 18 1 0 -3.609949 0.225737 1.404694 19 1 0 -4.415604 0.779174 -0.075212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.556089 0.000000 3 N 1.166260 2.627660 0.000000 4 C 2.419004 2.383530 1.424365 0.000000 5 C 2.948925 1.239708 2.486396 1.583546 0.000000 6 O 4.150447 2.276565 3.545105 2.322904 1.228159 7 C 1.460875 3.041432 2.624575 3.769027 3.877389 8 H 2.004593 2.398718 3.014855 3.822215 3.472275 9 H 2.146263 3.766793 3.237787 4.423438 4.592665 10 H 2.145514 3.777604 3.233054 4.428081 4.598462 11 C 3.574407 3.662790 2.430759 1.359962 2.636122 12 S 5.217564 4.620062 4.125720 2.816369 3.394021 13 S 4.067284 5.052083 2.966411 2.689009 4.223705 14 C 5.760049 6.311205 4.616958 3.964500 5.273326 15 C 6.187351 6.182691 5.025423 4.023907 5.017272 16 H 6.428719 7.221354 5.324750 4.844254 6.228200 17 H 6.036366 6.529189 4.925052 4.274788 5.502886 18 H 6.426273 6.477324 5.298159 4.369268 5.353912 19 H 7.174479 7.007693 6.012498 4.946124 5.802720 6 7 8 9 10 6 O 0.000000 7 C 5.101861 0.000000 8 H 4.639579 1.098650 0.000000 9 H 5.802323 1.093197 1.784077 0.000000 10 H 5.802544 1.093252 1.784466 1.782958 0.000000 11 C 2.838496 5.002837 5.159113 5.593877 5.601424 12 S 2.878604 6.585026 6.560840 7.199148 7.209970 13 S 4.588657 5.507435 5.980627 5.956689 5.969621 14 C 5.243701 7.214964 7.589672 7.728061 7.647090 15 C 4.683447 7.635968 7.828739 8.138114 8.216282 16 H 6.252204 7.863667 8.336688 8.279904 8.282423 17 H 5.437902 7.461559 7.815664 8.090605 7.769259 18 H 5.055755 7.850529 8.062377 8.220771 8.526172 19 H 5.304304 8.618439 8.768086 9.168894 9.163367 11 12 13 14 15 11 C 0.000000 12 S 1.774955 0.000000 13 S 1.758665 2.963867 0.000000 14 C 2.667077 2.724929 1.814192 0.000000 15 C 2.682525 1.851471 2.688205 1.513984 0.000000 16 H 3.592785 3.708129 2.362769 1.090733 2.178172 17 H 3.068787 3.038672 2.411202 1.090806 2.163766 18 H 3.114568 2.445281 3.007243 2.164617 1.092659 19 H 3.625064 2.441342 3.669880 2.161022 1.095561 16 17 18 19 16 H 0.000000 17 H 1.783091 0.000000 18 H 2.442894 3.066273 0.000000 19 H 2.645669 2.433454 1.773554 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3305555 0.4883252 0.3616354 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 871.6740319645 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 871.6654515256 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.42548631 A.U. after 11 cycles Convg = 0.7379D-08 -V/T = 2.0023 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000621768 0.011323462 -0.000372372 2 8 -0.002288601 -0.003933803 0.000275645 3 7 0.000299214 0.010130613 -0.000792442 4 6 0.000841694 -0.002545122 0.000594006 5 6 -0.002508044 -0.001694910 0.000178709 6 8 0.000664663 0.000845770 -0.000447460 7 6 -0.003764163 0.000615113 -0.000049057 8 1 -0.001156674 -0.000635658 -0.000003230 9 1 -0.005476578 -0.000389041 -0.000004244 10 1 -0.005442876 -0.000366589 -0.000047315 11 6 0.002646259 -0.007162600 0.000724160 12 16 0.008707361 -0.003904934 0.001397808 13 16 -0.000880805 -0.005313350 0.000755059 14 6 0.000042054 -0.000599992 -0.000086785 15 6 0.003822696 0.000500035 -0.000415209 16 1 -0.001820757 0.000636585 -0.000182363 17 1 0.000293870 -0.000420241 -0.000159809 18 1 0.001919160 0.000649960 -0.000599468 19 1 0.004723294 0.002264702 -0.000765633 ------------------------------------------------------------------- Cartesian Forces: Max 0.011323462 RMS 0.003191366 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000018768 Magnitude of corrector gradient = 0.0243007645 Magnitude of analytic gradient = 0.0240942836 Magnitude of difference = 0.0012298400 Angle between gradients (degrees)= 2.8711 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0042339272 Current lowest Hessian eigenvalue = 0.0003954319 Pt 11 Step number 7 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.579722 -0.812322 0.022378 2 8 0 2.525218 1.742873 -0.014253 3 7 0 1.425922 -0.644136 0.005343 4 6 0 0.518891 0.456161 -0.004645 5 6 0 1.289403 1.838902 -0.030210 6 8 0 0.497924 2.777224 -0.070223 7 6 0 4.037964 -0.895219 0.032063 8 1 0 4.330418 0.163478 0.008853 9 1 0 4.443495 -1.356246 0.936505 10 1 0 4.451801 -1.398216 -0.845930 11 6 0 -0.827774 0.268379 0.005666 12 16 0 -2.089216 1.516745 -0.009549 13 16 0 -1.448366 -1.376178 0.061058 14 6 0 -3.166627 -0.962965 -0.349168 15 6 0 -3.489525 0.353022 0.326165 16 1 0 -3.775172 -1.785709 0.028290 17 1 0 -3.278617 -0.890747 -1.431806 18 1 0 -3.609923 0.225749 1.404683 19 1 0 -4.415537 0.779205 -0.075220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.556038 0.000000 3 N 1.166117 2.628050 0.000000 4 C 2.420083 2.383499 1.425995 0.000000 5 C 2.949012 1.239643 2.487042 1.583134 0.000000 6 O 4.150578 2.276606 3.545786 2.322083 1.228206 7 C 1.460629 3.041394 2.624218 3.769808 3.877355 8 H 2.004322 2.398702 3.014689 3.822772 3.472225 9 H 2.145957 3.766731 3.237268 4.424150 4.592581 10 H 2.145206 3.777545 3.232529 4.428798 4.598378 11 C 3.574804 3.662933 2.431426 1.359733 2.636336 12 S 5.217715 4.619973 4.126236 2.815508 3.394006 13 S 4.067544 5.052080 2.966567 2.689216 4.223795 14 C 5.760318 6.311167 4.617233 3.964298 5.273367 15 C 6.187574 6.182613 5.025821 4.023366 5.017270 16 H 6.429012 7.221330 5.324950 4.844176 6.228254 17 H 6.036633 6.529158 4.925333 4.274578 5.502932 18 H 6.426512 6.477267 5.298546 4.368798 5.353931 19 H 7.174687 7.007600 6.012906 4.945495 5.802700 6 7 8 9 10 6 O 0.000000 7 C 5.101881 0.000000 8 H 4.639605 1.098593 0.000000 9 H 5.802293 1.093168 1.784064 0.000000 10 H 5.802513 1.093223 1.784453 1.782949 0.000000 11 C 2.838580 5.003006 5.159260 5.593938 5.601487 12 S 2.878503 6.584956 6.560745 7.198986 7.209815 13 S 4.588684 5.507447 5.980602 5.956578 5.969512 14 C 5.243640 7.214989 7.589647 7.727974 7.647003 15 C 4.683335 7.635948 7.828674 8.137992 8.216161 16 H 6.252153 7.863719 8.336684 8.279842 8.282360 17 H 5.437847 7.461588 7.815645 8.090526 7.769179 18 H 5.055667 7.850531 8.062334 8.220671 8.526072 19 H 5.304169 8.618404 8.768006 9.168762 9.163233 11 12 13 14 15 11 C 0.000000 12 S 1.774792 0.000000 13 S 1.758627 2.963896 0.000000 14 C 2.666899 2.724907 1.814236 0.000000 15 C 2.682313 1.851438 2.688261 1.513988 0.000000 16 H 3.592624 3.708111 2.362799 1.090738 2.178186 17 H 3.068637 3.038669 2.411246 1.090808 2.163771 18 H 3.114389 2.445255 3.007296 2.164612 1.092655 19 H 3.624849 2.441321 3.669926 2.161014 1.095555 16 17 18 19 16 H 0.000000 17 H 1.783089 0.000000 18 H 2.442893 3.066268 0.000000 19 H 2.645670 2.433444 1.773539 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3304796 0.4883204 0.3616271 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 871.6628203353 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 871.6542400519 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.42547407 A.U. after 11 cycles Convg = 0.4842D-08 -V/T = 2.0023 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000575835 0.011276880 -0.000371407 2 8 -0.002221113 -0.003922230 0.000275707 3 7 -0.000309661 0.010613529 -0.000799097 4 6 0.001433699 -0.003209665 0.000599272 5 6 -0.002632492 -0.001658654 0.000177369 6 8 0.000700916 0.000901815 -0.000448419 7 6 -0.003684434 0.000609155 -0.000047238 8 1 -0.001123704 -0.000603351 -0.000003629 9 1 -0.005458683 -0.000390821 0.000007301 10 1 -0.005425234 -0.000369156 -0.000058418 11 6 0.002604176 -0.007086960 0.000725559 12 16 0.008606709 -0.003866779 0.001394020 13 16 -0.000884882 -0.005315679 0.000752357 14 6 0.000046745 -0.000605559 -0.000087377 15 6 0.003811624 0.000496621 -0.000412286 16 1 -0.001818480 0.000638608 -0.000182287 17 1 0.000295335 -0.000419771 -0.000157869 18 1 0.001917413 0.000648144 -0.000596913 19 1 0.004717901 0.002263873 -0.000766645 ------------------------------------------------------------------- Cartesian Forces: Max 0.011276880 RMS 0.003218196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000011219 Magnitude of corrector gradient = 0.0239700524 Magnitude of analytic gradient = 0.0242968436 Magnitude of difference = 0.0009630185 Angle between gradients (degrees)= 2.1508 Pt 11 Step number 8 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09242 NET REACTION COORDINATE UP TO THIS POINT = 1.09027 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 8 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.577531 -0.788320 0.021582 2 8 0 2.520396 1.734553 -0.013667 3 7 0 1.424929 -0.620231 0.003634 4 6 0 0.522759 0.447495 -0.003338 5 6 0 1.283738 1.835336 -0.029836 6 8 0 0.499575 2.779182 -0.071173 7 6 0 4.029937 -0.893918 0.031958 8 1 0 4.328238 0.162291 0.008844 9 1 0 4.432034 -1.357075 0.936564 10 1 0 4.440415 -1.399000 -0.846095 11 6 0 -0.821637 0.253374 0.007211 12 16 0 -2.071058 1.508689 -0.006633 13 16 0 -1.450325 -1.387188 0.062628 14 6 0 -3.166542 -0.964277 -0.349351 15 6 0 -3.481524 0.354004 0.325302 16 1 0 -3.779053 -1.784360 0.027911 17 1 0 -3.277962 -0.891648 -1.432136 18 1 0 -3.605861 0.227095 1.403458 19 1 0 -4.405591 0.783999 -0.076861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.523766 0.000000 3 N 1.164932 2.597181 0.000000 4 C 2.397906 2.376379 1.397855 0.000000 5 C 2.925767 1.240863 2.459850 1.583002 0.000000 6 O 4.129598 2.275582 3.523901 2.332789 1.227789 7 C 1.456276 3.031444 2.619499 3.755122 3.872241 8 H 1.992185 2.395998 3.006920 3.816172 3.474126 9 H 2.144727 3.757054 3.233570 4.407076 4.586630 10 H 2.143859 3.768098 3.228262 4.412235 4.592583 11 C 3.555233 3.655614 2.410448 1.358379 2.633739 12 S 5.185213 4.597011 4.093206 2.802504 3.370741 13 S 4.072340 5.051506 2.976372 2.695083 4.227092 14 C 5.758727 6.303779 4.617854 3.965320 5.267345 15 C 6.173274 6.167971 5.012573 4.018834 5.002819 16 H 6.434152 7.215784 5.332656 4.846415 6.223937 17 H 6.034134 6.521498 4.924661 4.275540 5.496544 18 H 6.416774 6.466196 5.290209 4.367281 5.343122 19 H 7.158623 6.991197 5.997775 4.940372 5.785844 6 7 8 9 10 6 O 0.000000 7 C 5.095661 0.000000 8 H 4.638231 1.097769 0.000000 9 H 5.795549 1.092935 1.783230 0.000000 10 H 5.795509 1.092967 1.783574 1.783172 0.000000 11 C 2.851570 4.985445 5.150681 5.572998 5.581009 12 S 2.868182 6.557145 6.539420 7.168851 7.180434 13 S 4.602027 5.502502 5.982940 5.947001 5.960431 14 C 5.247026 7.206918 7.587437 7.716620 7.635544 15 C 4.678443 7.620067 7.818522 8.119473 8.197702 16 H 6.256388 7.859595 8.337745 8.272253 8.274784 17 H 5.440312 7.453118 7.812906 8.079071 7.757202 18 H 5.053937 7.838564 8.055996 8.205811 8.511593 19 H 5.295417 8.601476 8.756349 9.149582 9.143797 11 12 13 14 15 11 C 0.000000 12 S 1.771175 0.000000 13 S 1.757772 2.962467 0.000000 14 C 2.666157 2.726372 1.814933 0.000000 15 C 2.680729 1.852807 2.688218 1.514013 0.000000 16 H 3.591532 3.709800 2.362610 1.090886 2.179349 17 H 3.068603 3.041430 2.412496 1.090923 2.163718 18 H 3.114819 2.446724 3.008333 2.164418 1.092697 19 H 3.623997 2.445435 3.669756 2.160084 1.095687 16 17 18 19 16 H 0.000000 17 H 1.783189 0.000000 18 H 2.442964 3.065892 0.000000 19 H 2.645750 2.432306 1.772302 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3351102 0.4903837 0.3630996 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 873.3500506108 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 873.3414752908 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.42742284 A.U. after 14 cycles Convg = 0.5512D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 1.92D-10 1.67D-07 XBig12= 1.98D-01 1.42D-01. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 1.92D-10 1.67D-07 XBig12= 4.58D-02 6.63D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 1.92D-10 1.67D-07 XBig12= 1.78D-03 8.00D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 1.92D-10 1.67D-07 XBig12= 4.95D-05 1.15D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 1.92D-10 1.67D-07 XBig12= 6.80D-07 9.73D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 5 Test12= 1.92D-10 1.67D-07 XBig12= 5.65D-09 7.66D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 7 vectors produced by pass 6 Test12= 1.92D-10 1.67D-07 XBig12= 3.64D-11 6.52D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 316 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001650510 0.009335138 -0.000359892 2 8 -0.001900266 -0.002973102 0.000301505 3 7 0.002705439 0.000376763 -0.000503526 4 6 -0.003887107 0.004345438 0.000351253 5 6 -0.001710894 -0.000950681 0.000138429 6 8 0.000080626 0.000520987 -0.000397651 7 6 -0.002292609 0.001210027 -0.000074298 8 1 0.000115535 -0.000161836 -0.000010535 9 1 -0.005457985 -0.000393219 0.000176723 10 1 -0.005396860 -0.000381551 -0.000244660 11 6 0.000433773 -0.005540415 0.000759040 12 16 0.006356694 -0.003409499 0.001388820 13 16 -0.000329861 -0.005175945 0.000514669 14 6 0.000313759 -0.000630266 -0.000028123 15 6 0.003628440 0.000396922 -0.000328767 16 1 -0.001826754 0.000803523 -0.000170622 17 1 0.000450215 -0.000480474 -0.000097214 18 1 0.002099863 0.000672670 -0.000555534 19 1 0.004967482 0.002435520 -0.000859618 ------------------------------------------------------------------- Cartesian Forces: Max 0.009335138 RMS 0.002589501 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.579441 -0.786995 0.021481 2 8 0 2.520263 1.734309 -0.013559 3 7 0 1.425818 -0.625569 0.003688 4 6 0 0.519970 0.451789 -0.003402 5 6 0 1.283630 1.835515 -0.029830 6 8 0 0.499173 2.779327 -0.071259 7 6 0 4.030600 -0.893133 0.031925 8 1 0 4.329262 0.162655 0.008835 9 1 0 4.430460 -1.357205 0.936780 10 1 0 4.438877 -1.399138 -0.846342 11 6 0 -0.823159 0.253067 0.007466 12 16 0 -2.071090 1.508140 -0.006238 13 16 0 -1.449999 -1.388612 0.062604 14 6 0 -3.166252 -0.964512 -0.349324 15 6 0 -3.480623 0.354029 0.325276 16 1 0 -3.779598 -1.783993 0.027869 17 1 0 -3.277712 -0.891830 -1.432113 18 1 0 -3.605110 0.227308 1.403333 19 1 0 -4.403949 0.784850 -0.077189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.522242 0.000000 3 N 1.164998 2.601371 0.000000 4 C 2.403461 2.376159 1.407591 0.000000 5 C 2.925632 1.240874 2.465417 1.580688 0.000000 6 O 4.129742 2.276004 3.529533 2.328619 1.227953 7 C 1.455073 3.030947 2.618640 3.759599 3.872361 8 H 1.990947 2.396471 3.008539 3.820268 3.475029 9 H 2.142237 3.756255 3.230143 4.410026 4.585884 10 H 2.141341 3.767372 3.224823 4.415236 4.591868 11 C 3.558035 3.656910 2.414522 1.357794 2.635165 12 S 5.186120 4.596925 4.096483 2.798120 3.370738 13 S 4.074312 5.051872 2.975908 2.696704 4.228034 14 C 5.760382 6.303398 4.618074 3.964064 5.267227 15 C 6.174026 6.166897 5.013601 4.015263 5.001901 16 H 6.436724 7.215844 5.332812 4.846234 6.224182 17 H 6.035740 6.521151 4.924999 4.274215 5.496422 18 H 6.417710 6.465201 5.291186 4.364125 5.342291 19 H 7.158783 6.989294 5.998501 4.935722 5.784004 6 7 8 9 10 6 O 0.000000 7 C 5.095938 0.000000 8 H 4.639285 1.097460 0.000000 9 H 5.795002 1.092709 1.783619 0.000000 10 H 5.794962 1.092741 1.783967 1.783635 0.000000 11 C 2.852499 4.987319 5.153214 5.572891 5.581021 12 S 2.868169 6.557300 6.540264 7.167261 7.178976 13 S 4.603141 5.503037 5.984077 5.945163 5.958620 14 C 5.246807 7.207297 7.588248 7.714811 7.633736 15 C 4.677402 7.619708 7.818635 8.117111 8.195411 16 H 6.256324 7.860842 8.339268 8.271234 8.273795 17 H 5.440053 7.453512 7.813726 8.077384 7.755400 18 H 5.052956 7.838381 8.056244 8.203581 8.509530 19 H 5.293258 8.600532 8.755769 9.146765 9.140950 11 12 13 14 15 11 C 0.000000 12 S 1.769951 0.000000 13 S 1.758146 2.963387 0.000000 14 C 2.664560 2.726003 1.815233 0.000000 15 C 2.678304 1.851664 2.688722 1.514088 0.000000 16 H 3.590342 3.709218 2.363168 1.090879 2.179214 17 H 3.067247 3.041202 2.412780 1.090935 2.163736 18 H 3.112613 2.445535 3.008863 2.164448 1.092595 19 H 3.621052 2.443443 3.670054 2.160143 1.095498 16 17 18 19 16 H 0.000000 17 H 1.783085 0.000000 18 H 2.442883 3.065847 0.000000 19 H 2.645715 2.432177 1.772271 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3343165 0.4903669 0.3630316 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 873.2264548622 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 873.2178804532 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.42754290 A.U. after 13 cycles Convg = 0.3397D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000501787 0.009415509 -0.000364245 2 8 -0.001804586 -0.003012198 0.000297227 3 7 0.000125522 0.003954487 -0.000539253 4 6 -0.000639370 -0.000167834 0.000403748 5 6 -0.002093332 -0.001073901 0.000133111 6 8 0.000274197 0.000805955 -0.000393953 7 6 -0.002172177 0.001143981 -0.000066793 8 1 0.000340672 -0.000032406 -0.000011969 9 1 -0.005221291 -0.000389081 0.000229528 10 1 -0.005160093 -0.000381256 -0.000293900 11 6 0.000987630 -0.005297140 0.000752523 12 16 0.006029423 -0.003085829 0.001307726 13 16 -0.000395793 -0.004843617 0.000494082 14 6 0.000284966 -0.000664317 -0.000037851 15 6 0.003470504 0.000321844 -0.000306064 16 1 -0.001799020 0.000786234 -0.000162506 17 1 0.000457025 -0.000478049 -0.000092050 18 1 0.002029571 0.000625916 -0.000494843 19 1 0.004784364 0.002371701 -0.000854520 ------------------------------------------------------------------- Cartesian Forces: Max 0.009415509 RMS 0.002431691 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000060979 Magnitude of corrector gradient = 0.0185171581 Magnitude of analytic gradient = 0.0183588616 Magnitude of difference = 0.0004030342 Angle between gradients (degrees)= 1.1518 Pt 12 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.580366 -0.786556 0.021422 2 8 0 2.520227 1.734403 -0.013490 3 7 0 1.426087 -0.629506 0.003759 4 6 0 0.518455 0.453834 -0.003459 5 6 0 1.283635 1.835707 -0.029832 6 8 0 0.498905 2.779415 -0.071288 7 6 0 4.031266 -0.892555 0.031900 8 1 0 4.330353 0.163016 0.008828 9 1 0 4.429719 -1.357264 0.936963 10 1 0 4.438166 -1.399205 -0.846546 11 6 0 -0.824143 0.253355 0.007611 12 16 0 -2.071781 1.508154 -0.006080 13 16 0 -1.449741 -1.389120 0.062518 14 6 0 -3.166045 -0.964656 -0.349301 15 6 0 -3.480261 0.353974 0.325298 16 1 0 -3.779886 -1.783758 0.027856 17 1 0 -3.277529 -0.891953 -1.432087 18 1 0 -3.604696 0.227397 1.403319 19 1 0 -4.403097 0.785320 -0.077391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.521917 0.000000 3 N 1.165048 2.604900 0.000000 4 C 2.406379 2.376352 1.413320 0.000000 5 C 2.925816 1.240842 2.469554 1.579800 0.000000 6 O 4.130039 2.276210 3.533559 2.326652 1.228049 7 C 1.454805 3.030875 2.618577 3.762160 3.872557 8 H 1.991056 2.397146 3.010462 3.822995 3.475900 9 H 2.141035 3.756052 3.228360 4.411627 4.585586 10 H 2.140124 3.767223 3.223054 4.416864 4.591595 11 C 3.559815 3.657699 2.417228 1.357529 2.635900 12 S 5.187381 4.597584 4.099362 2.796591 3.371450 13 S 4.075111 5.052011 2.975038 2.697152 4.228401 14 C 5.761110 6.303283 4.617862 3.963239 5.267233 15 C 6.174492 6.166541 5.014267 4.013451 5.001636 16 H 6.437954 7.215995 5.332450 4.845981 6.224395 17 H 6.036449 6.521053 4.924889 4.273361 5.496423 18 H 6.418156 6.464758 5.291675 4.362416 5.341944 19 H 7.158862 6.988366 5.998975 4.933257 5.783121 6 7 8 9 10 6 O 0.000000 7 C 5.096232 0.000000 8 H 4.640254 1.097368 0.000000 9 H 5.794824 1.092638 1.783973 0.000000 10 H 5.794797 1.092671 1.784327 1.784021 0.000000 11 C 2.852658 4.988857 5.155288 5.573227 5.581437 12 S 2.868585 6.558355 6.541937 7.167249 7.179034 13 S 4.603455 5.503539 5.985106 5.944217 5.957680 14 C 5.246639 7.207759 7.589196 7.713900 7.632831 15 C 4.676944 7.619905 7.819356 8.116050 8.194410 16 H 6.256231 7.861828 8.340640 8.270791 8.273381 17 H 5.439868 7.453974 7.814670 8.076545 7.754490 18 H 5.052406 7.838558 8.056908 8.202467 8.508547 19 H 5.292076 8.600330 8.756018 9.145393 9.139567 11 12 13 14 15 11 C 0.000000 12 S 1.769550 0.000000 13 S 1.758439 2.964091 0.000000 14 C 2.663727 2.725803 1.815341 0.000000 15 C 2.676941 1.850881 2.688948 1.514134 0.000000 16 H 3.589798 3.708835 2.363581 1.090860 2.179024 17 H 3.066523 3.041026 2.412846 1.090935 2.163755 18 H 3.111294 2.444703 3.009104 2.164506 1.092536 19 H 3.619271 2.441845 3.670160 2.160243 1.095373 16 17 18 19 16 H 0.000000 17 H 1.783006 0.000000 18 H 2.442813 3.065862 0.000000 19 H 2.645682 2.432149 1.772350 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3337211 0.4903092 0.3629560 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 873.1079710918 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 873.0993968143 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.42752844 A.U. after 12 cycles Convg = 0.4080D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165656 0.009452575 -0.000362172 2 8 -0.001724486 -0.003113783 0.000294737 3 7 -0.001277850 0.006094658 -0.000568513 4 6 0.000971435 -0.002397415 0.000436277 5 6 -0.002323169 -0.001212581 0.000132278 6 8 0.000400597 0.000895983 -0.000391451 7 6 -0.002272227 0.001115493 -0.000063301 8 1 0.000403285 -0.000023681 -0.000011750 9 1 -0.005091622 -0.000372567 0.000223435 10 1 -0.005031001 -0.000365360 -0.000286510 11 6 0.001323680 -0.005269948 0.000739372 12 16 0.006010352 -0.002986416 0.001260567 13 16 -0.000472772 -0.004644330 0.000496634 14 6 0.000244803 -0.000664365 -0.000045878 15 6 0.003365432 0.000295595 -0.000298520 16 1 -0.001779157 0.000760353 -0.000155307 17 1 0.000455648 -0.000470599 -0.000091205 18 1 0.001979109 0.000593422 -0.000467971 19 1 0.004652286 0.002312964 -0.000840723 ------------------------------------------------------------------- Cartesian Forces: Max 0.009452575 RMS 0.002518728 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000175959 Magnitude of corrector gradient = 0.0169927531 Magnitude of analytic gradient = 0.0190159780 Magnitude of difference = 0.0040200081 Angle between gradients (degrees)= 11.0894 Pt 12 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.579114 -0.787388 0.021502 2 8 0 2.520425 1.734562 -0.013579 3 7 0 1.425200 -0.625335 0.003725 4 6 0 0.520725 0.450772 -0.003432 5 6 0 1.283641 1.835509 -0.029835 6 8 0 0.499216 2.779254 -0.071222 7 6 0 4.030778 -0.893224 0.031930 8 1 0 4.329390 0.162664 0.008836 9 1 0 4.430860 -1.357171 0.936779 10 1 0 4.439274 -1.399105 -0.846338 11 6 0 -0.823064 0.253574 0.007411 12 16 0 -2.071667 1.508445 -0.006343 13 16 0 -1.449981 -1.388181 0.062554 14 6 0 -3.166256 -0.964465 -0.349318 15 6 0 -3.480892 0.353997 0.325302 16 1 0 -3.779450 -1.784031 0.027882 17 1 0 -3.277740 -0.891805 -1.432105 18 1 0 -3.605267 0.227259 1.403381 19 1 0 -4.404307 0.784670 -0.077128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.522876 0.000000 3 N 1.165374 2.601717 0.000000 4 C 2.402213 2.376345 1.405750 0.000000 5 C 2.925829 1.241003 2.465141 1.581213 0.000000 6 O 4.129831 2.275959 3.529064 2.329568 1.227880 7 C 1.455554 3.031253 2.619465 3.758729 3.872539 8 H 1.991538 2.396606 3.009201 3.819566 3.475125 9 H 2.142743 3.756561 3.231124 4.409286 4.586124 10 H 2.141854 3.767670 3.225829 4.414472 4.592105 11 C 3.557895 3.656868 2.413956 1.358225 2.634789 12 S 5.186655 4.597662 4.096486 2.799853 3.371293 13 S 4.073849 5.051875 2.975241 2.696254 4.227695 14 C 5.760047 6.303634 4.617479 3.964387 5.267210 15 C 6.174036 6.167382 5.013206 4.016263 5.002177 16 H 6.436200 7.215999 5.332123 4.846321 6.224090 17 H 6.035447 6.521406 4.924455 4.274572 5.496436 18 H 6.417606 6.465588 5.290703 4.364962 5.342471 19 H 7.158859 6.989868 5.998150 4.936888 5.784398 6 7 8 9 10 6 O 0.000000 7 C 5.096044 0.000000 8 H 4.639309 1.097543 0.000000 9 H 5.795161 1.092732 1.783612 0.000000 10 H 5.795132 1.092767 1.783962 1.783630 0.000000 11 C 2.851958 4.987537 5.153256 5.573324 5.581437 12 S 2.868555 6.558148 6.541016 7.168269 7.179958 13 S 4.602693 5.503148 5.984074 5.945546 5.958988 14 C 5.246756 7.207477 7.588373 7.715207 7.634136 15 C 4.677645 7.620158 7.819032 8.117746 8.196044 16 H 6.256227 7.860866 8.339261 8.271486 8.274047 17 H 5.440044 7.453713 7.813875 8.077790 7.755823 18 H 5.053109 7.838720 8.056532 8.204112 8.510049 19 H 5.293670 8.601040 8.756241 9.147440 9.141635 11 12 13 14 15 11 C 0.000000 12 S 1.770282 0.000000 13 S 1.758245 2.963390 0.000000 14 C 2.664849 2.725993 1.815151 0.000000 15 C 2.678654 1.851662 2.688646 1.514084 0.000000 16 H 3.590609 3.709190 2.363117 1.090860 2.179165 17 H 3.067497 3.041153 2.412695 1.090934 2.163741 18 H 3.112889 2.445544 3.008773 2.164461 1.092606 19 H 3.621397 2.443373 3.669991 2.160169 1.095502 16 17 18 19 16 H 0.000000 17 H 1.783071 0.000000 18 H 2.442872 3.065871 0.000000 19 H 2.645694 2.432218 1.772309 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3343571 0.4903236 0.3630109 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 873.2042684992 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 873.1956938952 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.42749808 A.U. after 12 cycles Convg = 0.6761D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181253 0.009542860 -0.000368941 2 8 -0.001959467 -0.003074345 0.000297014 3 7 0.001339160 0.003328146 -0.000532882 4 6 -0.001615693 0.000788557 0.000402456 5 6 -0.001845576 -0.001156959 0.000135889 6 8 0.000212324 0.000742227 -0.000394201 7 6 -0.002362711 0.001159080 -0.000070434 8 1 0.000275511 -0.000078141 -0.000011455 9 1 -0.005244284 -0.000393719 0.000222495 10 1 -0.005183689 -0.000384673 -0.000285954 11 6 0.001127909 -0.005451420 0.000749720 12 16 0.006252895 -0.003160279 0.001313914 13 16 -0.000402636 -0.004830339 0.000501684 14 6 0.000274766 -0.000653048 -0.000041078 15 6 0.003486494 0.000320436 -0.000309253 16 1 -0.001806120 0.000776341 -0.000159898 17 1 0.000453133 -0.000475973 -0.000094064 18 1 0.002031044 0.000629742 -0.000502381 19 1 0.004785687 0.002371506 -0.000852633 ------------------------------------------------------------------- Cartesian Forces: Max 0.009542860 RMS 0.002463149 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000231247 Magnitude of corrector gradient = 0.0193888920 Magnitude of analytic gradient = 0.0185963647 Magnitude of difference = 0.0044136450 Angle between gradients (degrees)= 13.1300 Pt 12 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.579951 -0.787367 0.021492 2 8 0 2.520355 1.734516 -0.013565 3 7 0 1.426199 -0.627390 0.003739 4 6 0 0.519167 0.453106 -0.003451 5 6 0 1.283784 1.835621 -0.029836 6 8 0 0.499049 2.779274 -0.071239 7 6 0 4.030921 -0.893107 0.031926 8 1 0 4.329351 0.162679 0.008835 9 1 0 4.430588 -1.357201 0.936796 10 1 0 4.439004 -1.399136 -0.846358 11 6 0 -0.823595 0.253414 0.007449 12 16 0 -2.071529 1.508280 -0.006264 13 16 0 -1.449882 -1.388529 0.062565 14 6 0 -3.166211 -0.964490 -0.349318 15 6 0 -3.480710 0.354030 0.325291 16 1 0 -3.779527 -1.783987 0.027871 17 1 0 -3.277723 -0.891823 -1.432106 18 1 0 -3.605156 0.227307 1.403342 19 1 0 -4.404037 0.784801 -0.077168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.522831 0.000000 3 N 1.164925 2.603090 0.000000 4 C 2.405458 2.376315 1.410756 0.000000 5 C 2.926218 1.240804 2.467353 1.580090 0.000000 6 O 4.130336 2.276076 3.531372 2.327243 1.228008 7 C 1.454856 3.031219 2.618392 3.761112 3.872536 8 H 1.990766 2.396589 3.008741 3.821257 3.475012 9 H 2.141810 3.756447 3.229484 4.411405 4.585942 10 H 2.140912 3.767563 3.224166 4.416607 4.591925 11 C 3.559150 3.657337 2.416072 1.357573 2.635492 12 S 5.187198 4.597460 4.098206 2.797339 3.371325 13 S 4.074633 5.051929 2.975674 2.696874 4.228074 14 C 5.760837 6.303523 4.618281 3.963737 5.267366 15 C 6.174681 6.167118 5.014413 4.014586 5.002162 16 H 6.437099 7.215962 5.332718 4.846064 6.224308 17 H 6.036241 6.521321 4.925288 4.273905 5.496604 18 H 6.418303 6.465384 5.291874 4.363495 5.342510 19 H 7.159436 6.989507 5.999373 4.934915 5.784269 6 7 8 9 10 6 O 0.000000 7 C 5.096190 0.000000 8 H 4.639417 1.097396 0.000000 9 H 5.795132 1.092660 1.783647 0.000000 10 H 5.795098 1.092694 1.783997 1.783668 0.000000 11 C 2.852289 4.988130 5.153745 5.573527 5.581653 12 S 2.868365 6.558050 6.540805 7.167835 7.179545 13 S 4.602914 5.503234 5.984035 5.945182 5.958627 14 C 5.246640 7.207576 7.588296 7.714899 7.633823 15 C 4.677342 7.620106 7.818811 8.117320 8.195622 16 H 6.256148 7.861093 8.339291 8.271292 8.273853 17 H 5.439938 7.453837 7.813825 8.077520 7.755537 18 H 5.052863 7.838736 8.056378 8.203749 8.509699 19 H 5.293223 8.600918 8.755941 9.146960 9.141149 11 12 13 14 15 11 C 0.000000 12 S 1.769807 0.000000 13 S 1.758195 2.963559 0.000000 14 C 2.664286 2.725914 1.815280 0.000000 15 C 2.677948 1.851489 2.688828 1.514101 0.000000 16 H 3.590119 3.709104 2.363226 1.090873 2.179190 17 H 3.067023 3.041122 2.412833 1.090938 2.163746 18 H 3.112279 2.445382 3.008955 2.164455 1.092584 19 H 3.620648 2.443163 3.670138 2.160161 1.095477 16 17 18 19 16 H 0.000000 17 H 1.783059 0.000000 18 H 2.442873 3.065848 0.000000 19 H 2.645698 2.432181 1.772264 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3340359 0.4903051 0.3629769 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 873.1564100461 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 873.1478357812 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.42749965 A.U. after 12 cycles Convg = 0.3814D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000373616 0.009403412 -0.000364135 2 8 -0.001744229 -0.003056845 0.000297150 3 7 -0.000793369 0.005096892 -0.000556165 4 6 0.000386514 -0.001445053 0.000419169 5 6 -0.002238537 -0.001082240 0.000131493 6 8 0.000326344 0.000900718 -0.000396125 7 6 -0.002133329 0.001144322 -0.000064029 8 1 0.000375740 0.000001654 -0.000012274 9 1 -0.005187871 -0.000393076 0.000245393 10 1 -0.005127924 -0.000386206 -0.000308358 11 6 0.001050512 -0.005262887 0.000753517 12 16 0.005970413 -0.003039252 0.001297456 13 16 -0.000421398 -0.004807072 0.000494283 14 6 0.000280055 -0.000671114 -0.000043337 15 6 0.003441142 0.000309118 -0.000300688 16 1 -0.001798920 0.000780570 -0.000159618 17 1 0.000458081 -0.000475077 -0.000089213 18 1 0.002021771 0.000619697 -0.000489889 19 1 0.004761390 0.002362439 -0.000854629 ------------------------------------------------------------------- Cartesian Forces: Max 0.009403412 RMS 0.002469045 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000091853 Magnitude of corrector gradient = 0.0181948659 Magnitude of analytic gradient = 0.0186408782 Magnitude of difference = 0.0025446488 Angle between gradients (degrees)= 7.8001 Pt 12 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.579654 -0.787588 0.021490 2 8 0 2.520426 1.734641 -0.013561 3 7 0 1.425663 -0.627212 0.003761 4 6 0 0.519751 0.452230 -0.003460 5 6 0 1.283752 1.835687 -0.029841 6 8 0 0.499054 2.779305 -0.071234 7 6 0 4.031088 -0.893041 0.031923 8 1 0 4.329643 0.162799 0.008833 9 1 0 4.430648 -1.357198 0.936839 10 1 0 4.439071 -1.399135 -0.846403 11 6 0 -0.823584 0.253686 0.007455 12 16 0 -2.071920 1.508439 -0.006291 13 16 0 -1.449861 -1.388394 0.062526 14 6 0 -3.166188 -0.964509 -0.349311 15 6 0 -3.480782 0.353987 0.325310 16 1 0 -3.779538 -1.783968 0.027876 17 1 0 -3.277690 -0.891836 -1.432096 18 1 0 -3.605139 0.227291 1.403370 19 1 0 -4.404047 0.784815 -0.077187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.523168 0.000000 3 N 1.165216 2.603297 0.000000 4 C 2.404365 2.376421 1.409228 0.000000 5 C 2.926358 1.240902 2.467213 1.580616 0.000000 6 O 4.130402 2.276092 3.531089 2.328154 1.227957 7 C 1.455298 3.031317 2.619103 3.760385 3.872677 8 H 1.991446 2.396759 3.009525 3.820889 3.475270 9 H 2.142079 3.756552 3.230085 4.410590 4.586060 10 H 2.141182 3.767675 3.224790 4.415787 4.592046 11 C 3.558999 3.657331 2.415597 1.357972 2.635334 12 S 5.187451 4.597919 4.098072 2.798633 3.371673 13 S 4.074266 5.051961 2.975146 2.696595 4.227987 14 C 5.760511 6.303627 4.617741 3.963952 5.267365 15 C 6.174494 6.167295 5.013915 4.015222 5.002235 16 H 6.436780 7.216084 5.332240 4.846179 6.224319 17 H 6.035914 6.521408 4.924758 4.274117 5.496585 18 H 6.418039 6.465473 5.291318 4.363999 5.342498 19 H 7.159208 6.989602 5.998824 4.935568 5.784257 6 7 8 9 10 6 O 0.000000 7 C 5.096276 0.000000 8 H 4.639604 1.097481 0.000000 9 H 5.795197 1.092686 1.783757 0.000000 10 H 5.795169 1.092721 1.784108 1.783755 0.000000 11 C 2.852072 4.988329 5.154028 5.573658 5.581794 12 S 2.868663 6.558603 6.541482 7.168317 7.180026 13 S 4.602812 5.503373 5.984292 5.945232 5.958673 14 C 5.246663 7.207720 7.588582 7.714941 7.633870 15 C 4.677447 7.620324 7.819171 8.117441 8.195756 16 H 6.256168 7.861275 8.339609 8.271367 8.273935 17 H 5.439946 7.453965 7.814092 8.077555 7.755565 18 H 5.052883 7.838876 8.056652 8.203787 8.509762 19 H 5.293243 8.601082 8.756234 9.147038 9.141228 11 12 13 14 15 11 C 0.000000 12 S 1.770011 0.000000 13 S 1.758318 2.963669 0.000000 14 C 2.664409 2.725905 1.815232 0.000000 15 C 2.678020 1.851381 2.688788 1.514105 0.000000 16 H 3.590281 3.709053 2.363276 1.090863 2.179122 17 H 3.067110 3.041072 2.412763 1.090934 2.163746 18 H 3.112286 2.445249 3.008907 2.164476 1.092580 19 H 3.620632 2.442841 3.670091 2.160204 1.095461 16 17 18 19 16 H 0.000000 17 H 1.783052 0.000000 18 H 2.442859 3.065866 0.000000 19 H 2.645694 2.432204 1.772325 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3340130 0.4902864 0.3629651 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 873.1397988024 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 873.1312242368 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.42748691 A.U. after 11 cycles Convg = 0.6828D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000170752 0.009525977 -0.000366456 2 8 -0.001861278 -0.003081114 0.000295617 3 7 0.000157410 0.004606416 -0.000551198 4 6 -0.000459224 -0.000673261 0.000419057 5 6 -0.002064367 -0.001182971 0.000134696 6 8 0.000301603 0.000823165 -0.000394374 7 6 -0.002340155 0.001134663 -0.000067043 8 1 0.000311851 -0.000056340 -0.000011528 9 1 -0.005182905 -0.000388886 0.000226970 10 1 -0.005122628 -0.000380769 -0.000289940 11 6 0.001253964 -0.005385143 0.000747584 12 16 0.006157432 -0.003094122 0.001295505 13 16 -0.000437817 -0.004760233 0.000499931 14 6 0.000263367 -0.000662336 -0.000042324 15 6 0.003441964 0.000309570 -0.000306854 16 1 -0.001797211 0.000772322 -0.000159310 17 1 0.000453833 -0.000474091 -0.000092476 18 1 0.002012466 0.000617199 -0.000489542 19 1 0.004740942 0.002349953 -0.000848315 ------------------------------------------------------------------- Cartesian Forces: Max 0.009525977 RMS 0.002467236 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000008452 Magnitude of corrector gradient = 0.0187472595 Magnitude of analytic gradient = 0.0186272219 Magnitude of difference = 0.0007867056 Angle between gradients (degrees)= 2.3840 Pt 12 Step number 6 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09479 NET REACTION COORDINATE UP TO THIS POINT = 1.18506 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 6 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.580047 -0.760860 0.020483 2 8 0 2.515328 1.725838 -0.012752 3 7 0 1.425189 -0.612371 0.002184 4 6 0 0.519693 0.448968 -0.002259 5 6 0 1.277746 1.832177 -0.029460 6 8 0 0.500110 2.781452 -0.072317 7 6 0 4.024304 -0.890054 0.031743 8 1 0 4.330315 0.162478 0.008804 9 1 0 4.416414 -1.358216 0.937355 10 1 0 4.424999 -1.400126 -0.847094 11 6 0 -0.819835 0.238582 0.009481 12 16 0 -2.054477 1.499821 -0.002752 13 16 0 -1.451211 -1.401427 0.063960 14 6 0 -3.165545 -0.966284 -0.349438 15 6 0 -3.471325 0.354886 0.324448 16 1 0 -3.784444 -1.781896 0.027442 17 1 0 -3.276474 -0.893124 -1.432369 18 1 0 -3.599679 0.228959 1.402024 19 1 0 -4.391156 0.791197 -0.079485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.487761 0.000000 3 N 1.164509 2.579893 0.000000 4 C 2.389405 2.369191 1.395128 0.000000 5 C 2.902124 1.242254 2.449195 1.577547 0.000000 6 O 4.108859 2.275735 3.518431 2.333619 1.227875 7 C 1.450067 3.020244 2.614073 3.751857 3.867540 8 H 1.978921 2.395567 3.006692 3.821393 3.479589 9 H 2.137694 3.745427 3.221531 4.396956 4.578709 10 H 2.136633 3.756943 3.215694 4.402761 4.584922 11 C 3.543755 3.651812 2.400897 1.356000 2.634560 12 S 5.156552 4.575401 4.070559 2.780404 3.348863 13 S 4.082066 5.051643 2.983304 2.704220 4.232273 14 C 5.761151 6.295489 4.617762 3.962884 5.260856 15 C 6.160875 6.150871 5.001528 4.005473 4.986112 16 H 6.445875 7.210612 5.339354 4.848013 6.220171 17 H 6.035487 6.513005 4.923657 4.272857 5.489658 18 H 6.409166 6.452562 5.283625 4.357711 5.329985 19 H 7.142587 6.969758 5.983857 4.923366 5.763905 6 7 8 9 10 6 O 0.000000 7 C 5.090258 0.000000 8 H 4.640698 1.096354 0.000000 9 H 5.787377 1.092273 1.783853 0.000000 10 H 5.787109 1.092284 1.784169 1.784962 0.000000 11 C 2.866206 4.973931 5.150713 5.552389 5.561238 12 S 2.858904 6.531789 6.523357 7.136148 7.148861 13 S 4.617651 5.499437 5.989565 5.932429 5.946416 14 C 5.249700 7.200349 7.588831 7.700360 7.619201 15 C 4.670968 7.603946 7.810393 8.094863 8.173402 16 H 6.260312 7.859513 8.344474 8.262053 8.264715 17 H 5.441952 7.446139 7.813739 8.063029 7.740302 18 H 5.049473 7.826556 8.051727 8.184913 8.491638 19 H 5.280687 8.582479 8.744550 9.122897 9.116782 11 12 13 14 15 11 C 0.000000 12 S 1.764997 0.000000 13 S 1.758190 2.964054 0.000000 14 C 2.661368 2.726965 1.816366 0.000000 15 C 2.672663 1.850782 2.689488 1.514304 0.000000 16 H 3.587696 3.709901 2.364332 1.091007 2.179930 17 H 3.065088 3.043562 2.414323 1.091053 2.163771 18 H 3.109148 2.444614 3.010729 2.164416 1.092475 19 H 3.614918 2.442971 3.670348 2.159569 1.095271 16 17 18 19 16 H 0.000000 17 H 1.782974 0.000000 18 H 2.442775 3.065504 0.000000 19 H 2.645816 2.430998 1.771275 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3374410 0.4923104 0.3643274 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 874.6191277163 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 874.6105583307 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.42908567 A.U. after 14 cycles Convg = 0.5101D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000802540 0.008210590 -0.000360284 2 8 -0.001421386 -0.002408221 0.000315146 3 7 0.000590802 -0.001390234 -0.000322603 4 6 -0.002123386 0.001520035 0.000247888 5 6 -0.001693695 -0.000624619 0.000097824 6 8 0.000087231 0.000585842 -0.000326854 7 6 -0.001015617 0.001613319 -0.000087303 8 1 0.001833672 0.000420490 -0.000017303 9 1 -0.004848001 -0.000339864 0.000385047 10 1 -0.004758487 -0.000343902 -0.000462340 11 6 -0.000030603 -0.003646382 0.000746416 12 16 0.003612062 -0.002273364 0.001165496 13 16 -0.000069045 -0.004074741 0.000247660 14 6 0.000455487 -0.000684258 0.000014524 15 6 0.002988461 0.000130584 -0.000199803 16 1 -0.001727410 0.000896811 -0.000133477 17 1 0.000608214 -0.000525223 -0.000030595 18 1 0.002059129 0.000563814 -0.000373435 19 1 0.004650031 0.002369324 -0.000906004 ------------------------------------------------------------------- Cartesian Forces: Max 0.008210590 RMS 0.002051920 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.580861 -0.760037 0.020394 2 8 0 2.515356 1.725860 -0.012648 3 7 0 1.424863 -0.617460 0.002308 4 6 0 0.518331 0.450375 -0.002347 5 6 0 1.277689 1.832365 -0.029469 6 8 0 0.499899 2.781539 -0.072342 7 6 0 4.025253 -0.889117 0.031701 8 1 0 4.332361 0.163088 0.008794 9 1 0 4.415477 -1.358266 0.937638 10 1 0 4.424114 -1.400191 -0.847409 11 6 0 -0.820968 0.239305 0.009683 12 16 0 -2.055988 1.500060 -0.002587 13 16 0 -1.450881 -1.401766 0.063779 14 6 0 -3.165248 -0.966501 -0.349393 15 6 0 -3.470995 0.354715 0.324510 16 1 0 -3.784850 -1.781543 0.027437 17 1 0 -3.276154 -0.893315 -1.432312 18 1 0 -3.599089 0.229044 1.402057 19 1 0 -4.390032 0.791847 -0.079792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.486979 0.000000 3 N 1.164898 2.584675 0.000000 4 C 2.391578 2.369616 1.400748 0.000000 5 C 2.901946 1.242355 2.454447 1.577103 0.000000 6 O 4.108742 2.275981 3.523396 2.332287 1.227896 7 C 1.450192 3.019911 2.614706 3.754185 3.867727 8 H 1.979910 2.396711 3.010455 3.824851 3.481231 9 H 2.136593 3.745042 3.219846 4.398012 4.578333 10 H 2.135523 3.756644 3.214061 4.403847 4.584586 11 C 3.545595 3.652589 2.403718 1.355882 2.635097 12 S 5.158385 4.576929 4.074339 2.780100 3.350306 13 S 4.082725 5.051626 2.981413 2.704181 4.232421 14 C 5.761696 6.295353 4.616778 3.961910 5.260769 15 C 6.161179 6.150619 5.001836 4.003836 4.985855 16 H 6.447155 7.210831 5.338243 4.847650 6.220359 17 H 6.035955 6.512843 4.922783 4.271817 5.489516 18 H 6.409295 6.451999 5.283556 4.355971 5.329434 19 H 7.142250 6.968592 5.983802 4.920836 5.762662 6 7 8 9 10 6 O 0.000000 7 C 5.090448 0.000000 8 H 4.642266 1.096347 0.000000 9 H 5.787037 1.092290 1.784427 0.000000 10 H 5.786800 1.092301 1.784753 1.785560 0.000000 11 C 2.866072 4.975910 5.153893 5.552810 5.561784 12 S 2.860002 6.533822 6.526762 7.136800 7.149608 13 S 4.617804 5.500171 5.991467 5.931246 5.945236 14 C 5.249558 7.201008 7.590679 7.699177 7.618039 15 C 4.670649 7.604380 7.812091 8.093620 8.172260 16 H 6.260251 7.860926 8.346919 8.261538 8.264253 17 H 5.441750 7.446737 7.815515 8.061888 7.739067 18 H 5.048840 7.826797 8.053163 8.183430 8.490365 19 H 5.279238 8.582254 8.745474 9.121137 9.115011 11 12 13 14 15 11 C 0.000000 12 S 1.764916 0.000000 13 S 1.758644 2.964988 0.000000 14 C 2.660554 2.726656 1.816375 0.000000 15 C 2.671157 1.849609 2.689622 1.514344 0.000000 16 H 3.587302 3.709283 2.364945 1.090963 2.179530 17 H 3.064329 3.043216 2.414214 1.091041 2.163785 18 H 3.107534 2.443290 3.010869 2.164515 1.092387 19 H 3.612689 2.440346 3.670308 2.159761 1.095068 16 17 18 19 16 H 0.000000 17 H 1.782859 0.000000 18 H 2.442652 3.065555 0.000000 19 H 2.645766 2.431009 1.771501 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3368118 0.4922099 0.3642258 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 874.4591469047 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 874.4505775800 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.42913637 A.U. after 12 cycles Convg = 0.8695D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261035 0.008362775 -0.000358049 2 8 -0.001425895 -0.002620084 0.000309590 3 7 -0.000450535 0.001080683 -0.000357992 4 6 -0.000616898 -0.000560278 0.000288898 5 6 -0.001824479 -0.000986555 0.000102960 6 8 0.000213387 0.000636725 -0.000322765 7 6 -0.001287425 0.001567248 -0.000083858 8 1 0.001835564 0.000348078 -0.000015996 9 1 -0.004713058 -0.000295699 0.000326033 10 1 -0.004625124 -0.000298088 -0.000403250 11 6 0.000380303 -0.003757327 0.000717556 12 16 0.003876560 -0.002222921 0.001097849 13 16 -0.000173257 -0.003832645 0.000274184 14 6 0.000372994 -0.000659638 -0.000003215 15 6 0.002873515 0.000117163 -0.000195037 16 1 -0.001693691 0.000842864 -0.000123105 17 1 0.000592642 -0.000511453 -0.000037746 18 1 0.001970432 0.000513492 -0.000337370 19 1 0.004433929 0.002275660 -0.000878686 ------------------------------------------------------------------- Cartesian Forces: Max 0.008362775 RMS 0.002015902 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000038227 Magnitude of corrector gradient = 0.0153123388 Magnitude of analytic gradient = 0.0152197265 Magnitude of difference = 0.0005580457 Angle between gradients (degrees)= 2.0655 Pt 13 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.581007 -0.759728 0.020349 2 8 0 2.515443 1.725805 -0.012590 3 7 0 1.424376 -0.620047 0.002410 4 6 0 0.517957 0.450434 -0.002407 5 6 0 1.277695 1.832285 -0.029477 6 8 0 0.499857 2.781451 -0.072331 7 6 0 4.025803 -0.888518 0.031673 8 1 0 4.333896 0.163454 0.008788 9 1 0 4.415163 -1.358226 0.937759 10 1 0 4.423836 -1.400159 -0.847554 11 6 0 -0.821516 0.240023 0.009758 12 16 0 -2.057176 1.500429 -0.002595 13 16 0 -1.450709 -1.401543 0.063642 14 6 0 -3.165118 -0.966588 -0.349366 15 6 0 -3.471039 0.354576 0.324572 16 1 0 -3.785018 -1.781370 0.027451 17 1 0 -3.275955 -0.893421 -1.432275 18 1 0 -3.598842 0.229028 1.402136 19 1 0 -4.389659 0.792114 -0.079944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.486615 0.000000 3 N 1.165173 2.587214 0.000000 4 C 2.391900 2.369942 1.402693 0.000000 5 C 2.901661 1.242434 2.456922 1.577164 0.000000 6 O 4.108494 2.276081 3.525693 2.332136 1.227918 7 C 1.450569 3.019575 2.615407 3.754855 3.867636 8 H 1.981166 2.397534 3.013174 3.826731 3.482359 9 H 2.136345 3.744777 3.219409 4.398111 4.578059 10 H 2.135281 3.756432 3.213685 4.403959 4.584338 11 C 3.546375 3.652854 2.404955 1.355953 2.635057 12 S 5.159610 4.578180 4.076475 2.780971 3.351449 13 S 4.082712 5.051383 2.980033 2.703669 4.232080 14 C 5.761722 6.295329 4.615983 3.961487 5.260666 15 C 6.161290 6.150765 5.001877 4.003523 4.985925 16 H 6.447486 7.210942 5.337329 4.847415 6.220354 17 H 6.035893 6.512767 4.922009 4.271327 5.489357 18 H 6.409174 6.451843 5.283265 4.355433 5.329218 19 H 7.142021 6.968267 5.983644 4.920107 5.762240 6 7 8 9 10 6 O 0.000000 7 C 5.090362 0.000000 8 H 4.643312 1.096399 0.000000 9 H 5.786781 1.092346 1.784686 0.000000 10 H 5.786575 1.092359 1.785020 1.785826 0.000000 11 C 2.865593 4.977006 5.155981 5.553233 5.562275 12 S 2.860820 6.535356 6.529428 7.137741 7.150586 13 S 4.617426 5.500582 5.992819 5.930802 5.944792 14 C 5.249437 7.201433 7.592133 7.698749 7.617637 15 C 4.670681 7.604848 7.813658 8.093323 8.172027 16 H 6.260147 7.861687 8.348620 8.261397 8.264154 17 H 5.441588 7.447069 7.816871 8.061415 7.738570 18 H 5.048589 7.827024 8.054443 8.182867 8.489919 19 H 5.278720 8.582365 8.746628 9.120559 9.114439 11 12 13 14 15 11 C 0.000000 12 S 1.765115 0.000000 13 S 1.758841 2.965406 0.000000 14 C 2.660329 2.726529 1.816304 0.000000 15 C 2.670618 1.849061 2.689567 1.514350 0.000000 16 H 3.587295 3.708982 2.365286 1.090933 2.179250 17 H 3.064054 3.043013 2.414018 1.091023 2.163808 18 H 3.106827 2.442635 3.010781 2.164572 1.092355 19 H 3.611717 2.438888 3.670174 2.159890 1.094959 16 17 18 19 16 H 0.000000 17 H 1.782806 0.000000 18 H 2.442564 3.065621 0.000000 19 H 2.645741 2.431083 1.771727 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3366468 0.4921296 0.3641698 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 874.3755077514 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 874.3669384255 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.42913401 A.U. after 11 cycles Convg = 0.8038D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000140569 0.008485192 -0.000354340 2 8 -0.001465592 -0.002765704 0.000305708 3 7 -0.000579595 0.002013459 -0.000379492 4 6 -0.000324131 -0.001015842 0.000309794 5 6 -0.001850969 -0.001157794 0.000107953 6 8 0.000282929 0.000577537 -0.000320226 7 6 -0.001505419 0.001523855 -0.000083328 8 1 0.001756963 0.000272485 -0.000015069 9 1 -0.004669145 -0.000268416 0.000277848 10 1 -0.004582999 -0.000268703 -0.000354799 11 6 0.000584927 -0.003895490 0.000696046 12 16 0.004152691 -0.002259695 0.001071549 13 16 -0.000238894 -0.003763504 0.000303466 14 6 0.000323631 -0.000631704 -0.000011738 15 6 0.002843974 0.000136372 -0.000201012 16 1 -0.001671627 0.000805690 -0.000118980 17 1 0.000572202 -0.000499938 -0.000047363 18 1 0.001917170 0.000491463 -0.000331162 19 1 0.004313315 0.002220738 -0.000854854 ------------------------------------------------------------------- Cartesian Forces: Max 0.008485192 RMS 0.002046823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000028945 Magnitude of corrector gradient = 0.0147019760 Magnitude of analytic gradient = 0.0154531748 Magnitude of difference = 0.0011235243 Angle between gradients (degrees)= 3.1762 Pt 13 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.580799 -0.760230 0.020401 2 8 0 2.515431 1.725860 -0.012650 3 7 0 1.424856 -0.617904 0.002345 4 6 0 0.518319 0.450343 -0.002371 5 6 0 1.277739 1.832353 -0.029475 6 8 0 0.499910 2.781487 -0.072325 7 6 0 4.025393 -0.889049 0.031699 8 1 0 4.332600 0.163121 0.008794 9 1 0 4.415591 -1.358233 0.937626 10 1 0 4.424231 -1.400159 -0.847400 11 6 0 -0.821058 0.239578 0.009664 12 16 0 -2.056342 1.500232 -0.002640 13 16 0 -1.450843 -1.401554 0.063744 14 6 0 -3.165247 -0.966487 -0.349387 15 6 0 -3.471139 0.354684 0.324529 16 1 0 -3.784807 -1.781543 0.027444 17 1 0 -3.276142 -0.893314 -1.432304 18 1 0 -3.599132 0.229018 1.402087 19 1 0 -4.390157 0.791798 -0.079781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.487169 0.000000 3 N 1.164812 2.585113 0.000000 4 C 2.391617 2.369706 1.401065 0.000000 5 C 2.902058 1.242379 2.454876 1.577151 0.000000 6 O 4.108827 2.276013 3.523771 2.332266 1.227888 7 C 1.450370 3.019885 2.614799 3.754291 3.867735 8 H 1.980282 2.396814 3.010816 3.825096 3.481376 9 H 2.136673 3.745032 3.219834 4.398099 4.578345 10 H 2.135610 3.756637 3.214069 4.403928 4.584599 11 C 3.545753 3.652628 2.404050 1.355912 2.635036 12 S 5.158807 4.577348 4.074955 2.780493 3.350689 13 S 4.082562 5.051524 2.981195 2.703978 4.232258 14 C 5.761625 6.295413 4.616738 3.961879 5.260795 15 C 6.161288 6.150840 5.002049 4.003971 4.986047 16 H 6.447020 7.210859 5.338097 4.847587 6.220358 17 H 6.035878 6.512896 4.922748 4.271774 5.489537 18 H 6.409307 6.452124 5.283655 4.356017 5.329533 19 H 7.142342 6.968796 5.984010 4.920947 5.762840 6 7 8 9 10 6 O 0.000000 7 C 5.090450 0.000000 8 H 4.642406 1.096340 0.000000 9 H 5.787041 1.092287 1.784414 0.000000 10 H 5.786812 1.092301 1.784743 1.785540 0.000000 11 C 2.865830 4.976180 5.154225 5.553072 5.562045 12 S 2.860226 6.534320 6.527371 7.137285 7.150084 13 S 4.617552 5.500259 5.991614 5.931323 5.945307 14 C 5.249519 7.201147 7.590916 7.699283 7.618153 15 C 4.670771 7.604644 7.812472 8.093854 8.172499 16 H 6.260192 7.861030 8.347117 8.261607 8.264327 17 H 5.441716 7.446861 7.815739 8.061977 7.739170 18 H 5.048875 7.826967 8.053445 8.183573 8.490510 19 H 5.279363 8.582491 8.745831 9.121345 9.115226 11 12 13 14 15 11 C 0.000000 12 S 1.765029 0.000000 13 S 1.758655 2.965029 0.000000 14 C 2.660588 2.726648 1.816353 0.000000 15 C 2.671201 1.849587 2.689605 1.514340 0.000000 16 H 3.587346 3.709252 2.364973 1.090950 2.179475 17 H 3.064336 3.043175 2.414163 1.091037 2.163789 18 H 3.107515 2.443245 3.010826 2.164521 1.092386 19 H 3.612674 2.440189 3.670280 2.159782 1.095048 16 17 18 19 16 H 0.000000 17 H 1.782850 0.000000 18 H 2.442637 3.065571 0.000000 19 H 2.645757 2.431039 1.771546 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3367984 0.4921763 0.3642065 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 874.4368086916 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 874.4282393366 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.42912103 A.U. after 11 cycles Convg = 0.9212D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000565883 0.008342263 -0.000353378 2 8 -0.001462448 -0.002633437 0.000308284 3 7 -0.000725485 0.001272849 -0.000367707 4 6 -0.000606480 -0.000583803 0.000293433 5 6 -0.001788223 -0.001029368 0.000104988 6 8 0.000218318 0.000633534 -0.000323528 7 6 -0.001368844 0.001557658 -0.000084210 8 1 0.001807884 0.000346374 -0.000016092 9 1 -0.004713282 -0.000297235 0.000326765 10 1 -0.004626550 -0.000299297 -0.000402845 11 6 0.000413346 -0.003799169 0.000714194 12 16 0.003944168 -0.002249097 0.001098536 13 16 -0.000190073 -0.003842498 0.000282158 14 6 0.000368836 -0.000651721 -0.000007454 15 6 0.002890802 0.000125776 -0.000196258 16 1 -0.001694031 0.000832762 -0.000121478 17 1 0.000587259 -0.000509069 -0.000039361 18 1 0.001963013 0.000512372 -0.000339210 19 1 0.004415907 0.002271105 -0.000876837 ------------------------------------------------------------------- Cartesian Forces: Max 0.008342263 RMS 0.002023974 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000013544 Magnitude of corrector gradient = 0.0155551634 Magnitude of analytic gradient = 0.0152806677 Magnitude of difference = 0.0006285358 Angle between gradients (degrees)= 2.1014 Pt 13 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09773 NET REACTION COORDINATE UP TO THIS POINT = 1.28279 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.582214 -0.731276 0.019177 2 8 0 2.510418 1.716563 -0.011580 3 7 0 1.422735 -0.613099 0.001081 4 6 0 0.516268 0.448123 -0.001348 5 6 0 1.271545 1.828552 -0.029107 6 8 0 0.500745 2.783415 -0.073425 7 6 0 4.020535 -0.883633 0.031404 8 1 0 4.339073 0.164241 0.008739 9 1 0 4.399411 -1.359180 0.938671 10 1 0 4.408357 -1.401110 -0.848715 11 6 0 -0.819519 0.226482 0.012089 12 16 0 -2.042597 1.492534 0.001079 13 16 0 -1.451563 -1.414567 0.064735 14 6 0 -3.164048 -0.968688 -0.349414 15 6 0 -3.461293 0.355135 0.323856 16 1 0 -3.790616 -1.778706 0.027037 17 1 0 -3.274112 -0.895067 -1.432453 18 1 0 -3.592427 0.230727 1.400950 19 1 0 -4.375127 0.799554 -0.082777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.449085 0.000000 3 N 1.165626 2.571097 0.000000 4 C 2.378978 2.363405 1.395664 0.000000 5 C 2.876266 1.244047 2.446513 1.573786 0.000000 6 O 4.085847 2.276134 3.520216 2.336456 1.227950 7 C 1.446419 3.007211 2.612025 3.748938 3.862195 8 H 1.971957 2.398770 3.018169 3.833345 3.490142 9 H 2.131183 3.732488 3.208787 4.385063 4.569658 10 H 2.129956 3.744710 3.202664 4.391589 4.576250 11 C 3.533997 3.648202 2.394309 1.354116 2.634554 12 S 5.131718 4.558541 4.054900 2.763800 3.331270 13 S 4.091493 5.050454 2.984625 2.710412 4.235793 14 C 5.762963 6.286833 4.613877 3.958942 5.253726 15 C 6.147934 6.134113 4.989528 3.991916 4.969437 16 H 6.458338 7.205652 5.342128 4.848589 6.216184 17 H 6.035778 6.503866 4.918831 4.268395 5.481832 18 H 6.400073 6.437986 5.274800 4.346846 5.315669 19 H 7.124495 6.946704 5.968067 4.904679 5.739915 6 7 8 9 10 6 O 0.000000 7 C 5.084009 0.000000 8 H 4.647536 1.095454 0.000000 9 H 5.777978 1.092166 1.785841 0.000000 10 H 5.777608 1.092152 1.786155 1.787900 0.000000 11 C 2.878944 4.965767 5.158968 5.532640 5.542628 12 S 2.853159 6.512193 6.518446 7.107096 7.121105 13 S 4.631808 5.497895 6.002269 5.916141 5.930702 14 C 5.252157 7.195171 7.596619 7.682289 7.601158 15 C 4.663917 7.589323 7.809062 8.068925 8.148050 16 H 6.264090 7.862267 8.358661 8.251280 8.254252 17 H 5.443136 7.440086 7.820470 8.044911 7.721215 18 H 5.044210 7.815026 8.053034 8.161555 8.469736 19 H 5.264021 8.563486 8.737807 9.093735 9.087308 11 12 13 14 15 11 C 0.000000 12 S 1.760377 0.000000 13 S 1.759344 2.967256 0.000000 14 C 2.656300 2.727289 1.817397 0.000000 15 C 2.663217 1.846770 2.690354 1.514646 0.000000 16 H 3.584469 3.709077 2.367528 1.091070 2.179411 17 H 3.060981 3.045042 2.415189 1.091104 2.163947 18 H 3.101285 2.440034 3.012600 2.164689 1.092155 19 H 3.602743 2.434738 3.670330 2.159742 1.094510 16 17 18 19 16 H 0.000000 17 H 1.782612 0.000000 18 H 2.442281 3.065438 0.000000 19 H 2.645967 2.430144 1.771336 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3394731 0.4939683 0.3653866 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 875.6179706116 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 875.6094057518 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.43051737 A.U. after 13 cycles Convg = 0.7511D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000362448 0.007709166 -0.000344448 2 8 -0.000917791 -0.002331928 0.000308989 3 7 -0.000492902 -0.001123567 -0.000211121 4 6 -0.000526440 -0.000946222 0.000195977 5 6 -0.001830283 -0.001093421 0.000086787 6 8 0.000410121 0.000197637 -0.000238439 7 6 -0.000660946 0.001886098 -0.000098321 8 1 0.003154549 0.000454767 -0.000015454 9 1 -0.004204246 -0.000112305 0.000259283 10 1 -0.004091229 -0.000119928 -0.000354917 11 6 0.000000688 -0.002448786 0.000634652 12 16 0.002152272 -0.001467966 0.000858449 13 16 -0.000079406 -0.002778068 0.000116779 14 6 0.000370539 -0.000589520 0.000040589 15 6 0.002208715 -0.000012537 -0.000115831 16 1 -0.001507831 0.000864107 -0.000090345 17 1 0.000677566 -0.000522164 -0.000005446 18 1 0.001807071 0.000376075 -0.000194087 19 1 0.003892002 0.002058562 -0.000833098 ------------------------------------------------------------------- Cartesian Forces: Max 0.007709166 RMS 0.001760955 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.582103 -0.730735 0.019132 2 8 0 2.510639 1.716497 -0.011522 3 7 0 1.422048 -0.615957 0.001207 4 6 0 0.516147 0.447611 -0.001424 5 6 0 1.271502 1.828212 -0.029109 6 8 0 0.500892 2.783124 -0.073382 7 6 0 4.021083 -0.882884 0.031367 8 1 0 4.341183 0.164539 0.008735 9 1 0 4.399154 -1.359036 0.938710 10 1 0 4.408148 -1.400976 -0.848788 11 6 0 -0.820000 0.227519 0.012136 12 16 0 -2.044211 1.493112 0.000989 13 16 0 -1.451423 -1.413948 0.064563 14 6 0 -3.163943 -0.968735 -0.349372 15 6 0 -3.461562 0.354950 0.323943 16 1 0 -3.790726 -1.778514 0.027062 17 1 0 -3.273873 -0.895187 -1.432407 18 1 0 -3.592233 0.230656 1.401079 19 1 0 -4.374930 0.799751 -0.082919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.448468 0.000000 3 N 1.165857 2.574011 0.000000 4 C 2.378465 2.363931 1.397083 0.000000 5 C 2.875450 1.244287 2.448989 1.573972 0.000000 6 O 4.084997 2.276093 3.522477 2.336671 1.227866 7 C 1.447054 3.006670 2.612880 3.749116 3.861852 8 H 1.973826 2.399974 3.021685 3.835510 3.491731 9 H 2.131211 3.732069 3.208463 4.384697 4.569183 10 H 2.130011 3.744355 3.202427 4.391238 4.575814 11 C 3.534487 3.648393 2.395485 1.354220 2.634065 12 S 5.133089 4.560341 4.057477 2.765594 3.332739 13 S 4.091231 5.050090 2.982891 2.709444 4.234938 14 C 5.762767 6.286931 4.612881 3.958557 5.253443 15 C 6.147968 6.134618 4.989636 3.992070 4.969612 16 H 6.458394 7.205817 5.340901 4.848258 6.215930 17 H 6.035433 6.503875 4.917814 4.267912 5.481476 18 H 6.399724 6.438028 5.274411 4.346593 5.315406 19 H 7.124121 6.946695 5.967936 4.904414 5.739583 6 7 8 9 10 6 O 0.000000 7 C 5.083535 0.000000 8 H 4.648824 1.095478 0.000000 9 H 5.777393 1.092213 1.785916 0.000000 10 H 5.777075 1.092205 1.786244 1.788013 0.000000 11 C 2.878053 4.966835 5.161568 5.533106 5.543168 12 S 2.854332 6.514144 6.522148 7.108517 7.122555 13 S 4.630980 5.498313 6.004084 5.915775 5.930341 14 C 5.252013 7.195619 7.598650 7.681922 7.600843 15 C 4.664219 7.589981 7.811431 8.068862 8.148062 16 H 6.263914 7.862985 8.360846 8.251133 8.254162 17 H 5.442957 7.440374 7.822339 8.044420 7.720743 18 H 5.044086 7.815284 8.054942 8.161076 8.469370 19 H 5.263791 8.563723 8.739709 9.093329 9.086925 11 12 13 14 15 11 C 0.000000 12 S 1.760836 0.000000 13 S 1.759505 2.967564 0.000000 14 C 2.656272 2.727131 1.817219 0.000000 15 C 2.662952 1.846239 2.690156 1.514620 0.000000 16 H 3.584635 3.708710 2.367838 1.091009 2.179026 17 H 3.060828 3.044777 2.414820 1.091081 2.163986 18 H 3.100718 2.439348 3.012320 2.164729 1.092129 19 H 3.601946 2.433113 3.670029 2.159868 1.094361 16 17 18 19 16 H 0.000000 17 H 1.782541 0.000000 18 H 2.442148 3.065538 0.000000 19 H 2.645910 2.430280 1.771647 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3395123 0.4938558 0.3653279 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 875.5359383875 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 875.5273736764 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.43053539 A.U. after 11 cycles Convg = 0.8305D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019447 0.007822155 -0.000335921 2 8 -0.001086817 -0.002596041 0.000305654 3 7 -0.000702288 -0.000252008 -0.000238810 4 6 -0.000490451 -0.001000118 0.000216296 5 6 -0.001629258 -0.001339843 0.000095850 6 8 0.000374204 0.000172995 -0.000239302 7 6 -0.000955787 0.001846707 -0.000098849 8 1 0.003020657 0.000386826 -0.000015293 9 1 -0.004182484 -0.000098150 0.000227536 10 1 -0.004073664 -0.000103423 -0.000320709 11 6 0.000127425 -0.002658273 0.000607928 12 16 0.002578033 -0.001549653 0.000834690 13 16 -0.000137182 -0.002775243 0.000166402 14 6 0.000316998 -0.000543367 0.000014969 15 6 0.002223554 0.000022384 -0.000117325 16 1 -0.001490790 0.000805716 -0.000081397 17 1 0.000643448 -0.000503679 -0.000017707 18 1 0.001742367 0.000355987 -0.000195861 19 1 0.003741482 0.002007027 -0.000808151 ------------------------------------------------------------------- Cartesian Forces: Max 0.007822155 RMS 0.001774568 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000010374 Magnitude of corrector gradient = 0.0134077227 Magnitude of analytic gradient = 0.0133976918 Magnitude of difference = 0.0005360958 Angle between gradients (degrees)= 2.2915 Pt 14 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.582037 -0.730393 0.019116 2 8 0 2.510820 1.716214 -0.011491 3 7 0 1.421646 -0.617485 0.001296 4 6 0 0.516109 0.447247 -0.001476 5 6 0 1.271566 1.827774 -0.029106 6 8 0 0.501049 2.782753 -0.073332 7 6 0 4.021370 -0.882408 0.031343 8 1 0 4.342645 0.164660 0.008733 9 1 0 4.399162 -1.358877 0.938669 10 1 0 4.408187 -1.400820 -0.848771 11 6 0 -0.820292 0.228285 0.012106 12 16 0 -2.045216 1.493579 0.000846 13 16 0 -1.451382 -1.413317 0.064480 14 6 0 -3.163945 -0.968692 -0.349354 15 6 0 -3.461908 0.354866 0.324003 16 1 0 -3.790706 -1.778450 0.027090 17 1 0 -3.273757 -0.895233 -1.432388 18 1 0 -3.592245 0.230561 1.401182 19 1 0 -4.375140 0.799737 -0.082944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.447835 0.000000 3 N 1.166007 2.575387 0.000000 4 C 2.378092 2.364160 1.397734 0.000000 5 C 2.874696 1.244390 2.450049 1.573955 0.000000 6 O 4.084269 2.276074 3.523449 2.336660 1.227859 7 C 1.447390 3.006066 2.613361 3.749122 3.861368 8 H 1.975087 2.400689 3.023912 3.836970 3.492693 9 H 2.131317 3.731597 3.208415 4.384525 4.568718 10 H 2.130146 3.743920 3.202445 4.391074 4.575375 11 C 3.534820 3.648396 2.396190 1.354288 2.633616 12 S 5.133990 4.561489 4.059030 2.766803 3.333710 13 S 4.091077 5.049632 2.981884 2.708702 4.234132 14 C 5.762714 6.286958 4.612369 3.958371 5.253241 15 C 6.148171 6.135088 4.989860 3.992378 4.969901 16 H 6.458354 7.205789 5.340142 4.848009 6.215674 17 H 6.035260 6.503841 4.917256 4.267651 5.481235 18 H 6.399633 6.438185 5.274274 4.346605 5.315400 19 H 7.124186 6.947048 5.968110 4.904610 5.739777 6 7 8 9 10 6 O 0.000000 7 C 5.083013 0.000000 8 H 4.649624 1.095482 0.000000 9 H 5.776896 1.092240 1.785816 0.000000 10 H 5.776618 1.092236 1.786152 1.787955 0.000000 11 C 2.877247 4.967464 5.163330 5.533561 5.543652 12 S 2.854984 6.515344 6.524634 7.109572 7.123608 13 S 4.630117 5.498543 6.005320 5.915745 5.930323 14 C 5.251829 7.195911 7.600106 7.681916 7.600877 15 C 4.664497 7.590517 7.813233 8.069147 8.148387 16 H 6.263690 7.863297 8.362261 8.251118 8.254185 17 H 5.442773 7.440535 7.823669 8.044288 7.720653 18 H 5.044099 7.815517 8.056410 8.161055 8.469392 19 H 5.263996 8.564114 8.741367 9.093496 9.087121 11 12 13 14 15 11 C 0.000000 12 S 1.761118 0.000000 13 S 1.759510 2.967614 0.000000 14 C 2.656336 2.727082 1.817092 0.000000 15 C 2.662975 1.846108 2.689988 1.514594 0.000000 16 H 3.584769 3.708585 2.367943 1.090984 2.178831 17 H 3.060776 3.044651 2.414555 1.091063 2.164037 18 H 3.100527 2.439151 3.012043 2.164722 1.092132 19 H 3.601741 2.432485 3.669837 2.159933 1.094308 16 17 18 19 16 H 0.000000 17 H 1.782522 0.000000 18 H 2.442056 3.065610 0.000000 19 H 2.645888 2.430426 1.771867 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3397508 0.4937701 0.3652988 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 875.5005621441 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 875.4919978260 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.43053571 A.U. after 11 cycles Convg = 0.4012D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000140532 0.007918540 -0.000332497 2 8 -0.001139666 -0.002738427 0.000304224 3 7 -0.000760427 0.000132837 -0.000255024 4 6 -0.000503164 -0.000959647 0.000226399 5 6 -0.001589243 -0.001409999 0.000099723 6 8 0.000380433 0.000151950 -0.000240907 7 6 -0.001055161 0.001811336 -0.000097624 8 1 0.002913591 0.000357781 -0.000015624 9 1 -0.004189266 -0.000097548 0.000218750 10 1 -0.004084371 -0.000101807 -0.000310132 11 6 0.000181778 -0.002788208 0.000595813 12 16 0.002799848 -0.001611392 0.000834724 13 16 -0.000169659 -0.002827839 0.000198145 14 6 0.000293355 -0.000523521 0.000005565 15 6 0.002252017 0.000056868 -0.000127060 16 1 -0.001482511 0.000779206 -0.000080315 17 1 0.000617560 -0.000490058 -0.000026749 18 1 0.001712208 0.000355665 -0.000208224 19 1 0.003682145 0.001984264 -0.000789188 ------------------------------------------------------------------- Cartesian Forces: Max 0.007918540 RMS 0.001792973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000009377 Magnitude of corrector gradient = 0.0131807362 Magnitude of analytic gradient = 0.0135366492 Magnitude of difference = 0.0005809816 Angle between gradients (degrees)= 1.9698 Pt 14 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.581982 -0.730697 0.019140 2 8 0 2.510731 1.716381 -0.011528 3 7 0 1.422047 -0.616235 0.001240 4 6 0 0.516238 0.447431 -0.001443 5 6 0 1.271504 1.828057 -0.029111 6 8 0 0.500994 2.783016 -0.073357 7 6 0 4.021141 -0.882794 0.031364 8 1 0 4.341466 0.164497 0.008737 9 1 0 4.399277 -1.358967 0.938658 10 1 0 4.408275 -1.400907 -0.848742 11 6 0 -0.820035 0.227793 0.012103 12 16 0 -2.044509 1.493293 0.000913 13 16 0 -1.451411 -1.413669 0.064539 14 6 0 -3.163963 -0.968701 -0.349367 15 6 0 -3.461754 0.354925 0.323961 16 1 0 -3.790660 -1.778526 0.027070 17 1 0 -3.273870 -0.895178 -1.432402 18 1 0 -3.592312 0.230617 1.401115 19 1 0 -4.375139 0.799665 -0.082890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.448308 0.000000 3 N 1.165706 2.574197 0.000000 4 C 2.378174 2.363967 1.397098 0.000000 5 C 2.875223 1.244373 2.449112 1.573951 0.000000 6 O 4.084758 2.276088 3.522614 2.336741 1.227839 7 C 1.447226 3.006475 2.612901 3.748990 3.861719 8 H 1.974149 2.400072 3.022020 3.835691 3.491923 9 H 2.131384 3.731920 3.208473 4.384616 4.569099 10 H 2.130198 3.744207 3.202457 4.391153 4.575733 11 C 3.534469 3.648350 2.395711 1.354271 2.633834 12 S 5.133311 4.560717 4.057970 2.766091 3.333004 13 S 4.091060 5.049908 2.982729 2.709187 4.234600 14 C 5.762666 6.286967 4.612878 3.958581 5.253360 15 C 6.148027 6.134875 4.989872 3.992351 4.969760 16 H 6.458217 7.205788 5.340777 4.848202 6.215795 17 H 6.035315 6.503901 4.917802 4.267922 5.481393 18 H 6.399678 6.438182 5.274524 4.346764 5.315456 19 H 7.124181 6.946990 5.968184 4.904719 5.739780 6 7 8 9 10 6 O 0.000000 7 C 5.083362 0.000000 8 H 4.648936 1.095417 0.000000 9 H 5.777266 1.092204 1.785788 0.000000 10 H 5.776961 1.092199 1.786119 1.787914 0.000000 11 C 2.877775 4.966967 5.161890 5.533310 5.543369 12 S 2.854556 6.514510 6.522763 7.108947 7.122972 13 S 4.630667 5.498342 6.004261 5.915879 5.930444 14 C 5.251997 7.195697 7.598937 7.682051 7.600984 15 C 4.664425 7.590210 7.811906 8.069144 8.148346 16 H 6.263868 7.862988 8.361049 8.251186 8.254221 17 H 5.442951 7.440427 7.822604 8.044514 7.720866 18 H 5.044201 7.815406 8.055304 8.161258 8.469540 19 H 5.264072 8.563951 8.740197 9.093604 9.087211 11 12 13 14 15 11 C 0.000000 12 S 1.760953 0.000000 13 S 1.759484 2.967532 0.000000 14 C 2.656361 2.727139 1.817181 0.000000 15 C 2.663100 1.846300 2.690113 1.514608 0.000000 16 H 3.584710 3.708709 2.367827 1.090995 2.178976 17 H 3.060876 3.044752 2.414751 1.091077 2.163994 18 H 3.100787 2.439387 3.012236 2.164725 1.092135 19 H 3.602059 2.433101 3.669982 2.159879 1.094346 16 17 18 19 16 H 0.000000 17 H 1.782535 0.000000 18 H 2.442130 3.065556 0.000000 19 H 2.645898 2.430323 1.771695 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3396219 0.4938253 0.3653193 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 875.5291901554 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 875.5206255745 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.43052849 A.U. after 11 cycles Convg = 0.4938D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000475321 0.007775336 -0.000329617 2 8 -0.001162354 -0.002619934 0.000304676 3 7 -0.001067143 -0.000168113 -0.000248722 4 6 -0.000602454 -0.000893623 0.000218110 5 6 -0.001510329 -0.001369861 0.000098629 6 8 0.000347811 0.000175553 -0.000240952 7 6 -0.001021153 0.001826729 -0.000098819 8 1 0.003001479 0.000418615 -0.000016204 9 1 -0.004196678 -0.000104560 0.000238262 10 1 -0.004089840 -0.000109645 -0.000329774 11 6 0.000149738 -0.002706345 0.000605664 12 16 0.002636035 -0.001579955 0.000840596 13 16 -0.000147338 -0.002806853 0.000175404 14 6 0.000316663 -0.000535237 0.000010196 15 6 0.002256986 0.000035499 -0.000118071 16 1 -0.001493707 0.000795683 -0.000079813 17 1 0.000636786 -0.000500790 -0.000019852 18 1 0.001738607 0.000358802 -0.000201960 19 1 0.003731570 0.002008699 -0.000807754 ------------------------------------------------------------------- Cartesian Forces: Max 0.007775336 RMS 0.001780195 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000004847 Magnitude of corrector gradient = 0.0135536295 Magnitude of analytic gradient = 0.0134401777 Magnitude of difference = 0.0003392366 Angle between gradients (degrees)= 1.3572 Pt 14 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09873 NET REACTION COORDINATE UP TO THIS POINT = 1.38151 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.583198 -0.699973 0.017837 2 8 0 2.506297 1.705883 -0.010325 3 7 0 1.418370 -0.616690 0.000264 4 6 0 0.514004 0.443843 -0.000584 5 6 0 1.265449 1.822630 -0.028722 6 8 0 0.502411 2.783602 -0.074297 7 6 0 4.017253 -0.875603 0.030978 8 1 0 4.353291 0.166125 0.008671 9 1 0 4.382856 -1.359369 0.939600 10 1 0 4.392271 -1.401329 -0.850042 11 6 0 -0.819493 0.217156 0.014453 12 16 0 -2.034076 1.487103 0.004189 13 16 0 -1.452036 -1.424686 0.065270 14 6 0 -3.162764 -0.970775 -0.349330 15 6 0 -3.452956 0.355118 0.323478 16 1 0 -3.796488 -1.775423 0.026758 17 1 0 -3.271408 -0.897118 -1.432494 18 1 0 -3.585549 0.232017 1.400307 19 1 0 -4.360631 0.807491 -0.086009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.407250 0.000000 3 N 1.167933 2.564770 0.000000 4 C 2.364364 2.358405 1.393775 0.000000 5 C 2.846428 1.246464 2.444280 1.570514 0.000000 6 O 4.058750 2.276210 3.522290 2.340948 1.227913 7 C 1.444830 2.991449 2.611929 3.743620 3.854407 8 H 1.970645 2.404704 3.037537 3.849330 3.504308 9 H 2.126787 3.717473 3.197202 4.370760 4.558617 10 H 2.125526 3.730521 3.191044 4.378035 4.565687 11 C 3.524122 3.643872 2.388207 1.352710 2.631804 12 S 5.109080 4.545665 4.042938 2.753384 3.316704 13 S 4.100069 5.047235 2.982669 2.713125 4.235400 14 C 5.764045 6.278350 4.608078 3.954919 5.245471 15 C 6.135290 6.119533 4.977820 3.981163 4.953885 16 H 6.469703 7.200414 5.342107 4.848322 6.210657 17 H 6.034794 6.494618 4.911767 4.263553 5.472721 18 H 6.390091 6.424388 5.264943 4.337476 5.301354 19 H 7.106334 6.925860 5.952528 4.888926 5.717216 6 7 8 9 10 6 O 0.000000 7 C 5.074937 0.000000 8 H 4.656968 1.094813 0.000000 9 H 5.766286 1.092377 1.787354 0.000000 10 H 5.765972 1.092347 1.787686 1.790158 0.000000 11 C 2.888243 4.958680 5.173039 5.514142 5.525335 12 S 2.849708 6.496283 6.522535 7.081978 7.097231 13 S 4.642093 5.496889 6.019610 5.900397 5.915594 14 C 5.253997 7.190712 7.609979 7.664772 7.583840 15 C 4.658399 7.576560 7.814878 8.044813 8.124644 16 H 6.267013 7.865382 8.377877 8.240634 8.244058 17 H 5.443721 7.434164 7.832208 8.026722 7.702302 18 H 5.039489 7.804133 8.060160 8.138811 8.448520 19 H 5.249221 8.546077 8.738006 9.066186 9.059576 11 12 13 14 15 11 C 0.000000 12 S 1.757294 0.000000 13 S 1.760210 2.970019 0.000000 14 C 2.652251 2.727649 1.817834 0.000000 15 C 2.655119 1.842974 2.690363 1.514884 0.000000 16 H 3.582321 3.708191 2.370855 1.091104 2.178362 17 H 3.057311 3.046236 2.414900 1.091088 2.164369 18 H 3.093846 2.435457 3.013116 2.164875 1.091922 19 H 3.591413 2.425462 3.669526 2.160197 1.093707 16 17 18 19 16 H 0.000000 17 H 1.782287 0.000000 18 H 2.441505 3.065680 0.000000 19 H 2.646209 2.430045 1.772303 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3431603 0.4953362 0.3664103 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 876.5894471227 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 876.5808874751 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.43181738 A.U. after 13 cycles Convg = 0.7974D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001115443 0.008228124 -0.000326157 2 8 -0.000567802 -0.003012970 0.000300918 3 7 0.000222313 -0.001763354 -0.000133053 4 6 -0.000423526 -0.001067272 0.000148308 5 6 -0.001896263 -0.001719364 0.000091876 6 8 0.000769781 -0.000384011 -0.000151334 7 6 -0.000575357 0.002092257 -0.000108623 8 1 0.003958565 0.000204610 -0.000011131 9 1 -0.003759531 0.000137297 0.000047834 10 1 -0.003637357 0.000130137 -0.000160867 11 6 -0.000102671 -0.001771819 0.000484458 12 16 0.001562512 -0.001002857 0.000597261 13 16 -0.000145235 -0.001893911 0.000113813 14 6 0.000229000 -0.000406125 0.000042670 15 6 0.001585995 0.000001002 -0.000081869 16 1 -0.001251246 0.000772554 -0.000056523 17 1 0.000638954 -0.000469000 -0.000012492 18 1 0.001475539 0.000227853 -0.000102607 19 1 0.003031772 0.001696852 -0.000682482 ------------------------------------------------------------------- Cartesian Forces: Max 0.008228124 RMS 0.001723756 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.583058 -0.699177 0.017842 2 8 0 2.506659 1.705194 -0.010312 3 7 0 1.418174 -0.618581 0.000384 4 6 0 0.514042 0.443502 -0.000666 5 6 0 1.265442 1.821840 -0.028714 6 8 0 0.502825 2.782998 -0.074196 7 6 0 4.017566 -0.875090 0.030954 8 1 0 4.354951 0.166016 0.008675 9 1 0 4.383105 -1.359066 0.939411 10 1 0 4.392547 -1.401030 -0.849886 11 6 0 -0.819788 0.218255 0.014336 12 16 0 -2.035391 1.487781 0.003920 13 16 0 -1.452023 -1.423634 0.065186 14 6 0 -3.162833 -0.970627 -0.349305 15 6 0 -3.453636 0.355050 0.323548 16 1 0 -3.796287 -1.775412 0.026796 17 1 0 -3.271338 -0.897123 -1.432477 18 1 0 -3.585764 0.231858 1.400439 19 1 0 -4.361311 0.807246 -0.085934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.405749 0.000000 3 N 1.167798 2.566095 0.000000 4 C 2.363659 2.358492 1.394803 0.000000 5 C 2.844962 1.246822 2.445369 1.570097 0.000000 6 O 4.057262 2.276201 3.523374 2.340678 1.227793 7 C 1.445314 2.990385 2.612196 3.743576 3.853722 8 H 1.971865 2.405330 3.039789 3.850931 3.505455 9 H 2.127184 3.716545 3.197014 4.370657 4.557987 10 H 2.125983 3.729622 3.190937 4.377931 4.565085 11 C 3.524351 3.643741 2.389344 1.352799 2.630880 12 S 5.110092 4.547273 4.045230 2.755022 3.317855 13 S 4.099872 5.046428 2.981668 2.712185 4.233975 14 C 5.764004 6.278382 4.607803 3.954835 5.245024 15 C 6.135676 6.120414 4.978647 3.981885 4.954318 16 H 6.469498 7.200217 5.341307 4.848017 6.210025 17 H 6.034614 6.494603 4.911436 4.263387 5.472266 18 H 6.390052 6.424839 5.265245 4.337776 5.301389 19 H 7.106640 6.926835 5.953393 4.889647 5.717782 6 7 8 9 10 6 O 0.000000 7 C 5.074058 0.000000 8 H 4.657718 1.094635 0.000000 9 H 5.765471 1.092312 1.786879 0.000000 10 H 5.765216 1.092293 1.787225 1.789814 0.000000 11 C 2.887049 4.959403 5.175006 5.514871 5.526066 12 S 2.850654 6.497859 6.525608 7.083556 7.098775 13 S 4.640756 5.497133 6.020891 5.900606 5.915815 14 C 5.253802 7.191095 7.611648 7.665040 7.584168 15 C 4.659047 7.577448 7.817219 8.045619 8.125476 16 H 6.266711 7.865551 8.379270 8.240671 8.244134 17 H 5.443577 7.434396 7.833740 8.026814 7.702498 18 H 5.039784 7.804579 8.062029 8.139192 8.448890 19 H 5.250100 8.546900 8.740329 9.066920 9.060361 11 12 13 14 15 11 C 0.000000 12 S 1.757696 0.000000 13 S 1.760144 2.969918 0.000000 14 C 2.652458 2.727575 1.817660 0.000000 15 C 2.655462 1.843003 2.690153 1.514833 0.000000 16 H 3.582514 3.708059 2.370822 1.091052 2.178151 17 H 3.057357 3.046074 2.414564 1.091072 2.164439 18 H 3.093879 2.435419 3.012708 2.164820 1.091938 19 H 3.591566 2.425099 3.669281 2.160220 1.093632 16 17 18 19 16 H 0.000000 17 H 1.782257 0.000000 18 H 2.441382 3.065759 0.000000 19 H 2.646145 2.430246 1.772526 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3436883 0.4952021 0.3663759 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 876.5581828052 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 876.5496241635 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.43183171 A.U. after 11 cycles Convg = 0.4188D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124268 0.008236390 -0.000313815 2 8 -0.000789145 -0.003186396 0.000298518 3 7 -0.000706801 -0.001150960 -0.000161787 4 6 -0.000437302 -0.001152780 0.000158451 5 6 -0.001551356 -0.001879585 0.000100625 6 8 0.000692942 -0.000287525 -0.000158711 7 6 -0.000746141 0.002082897 -0.000108296 8 1 0.003887864 0.000283272 -0.000013726 9 1 -0.003793318 0.000104641 0.000102254 10 1 -0.003679080 0.000097357 -0.000208722 11 6 -0.000054991 -0.001925707 0.000476249 12 16 0.001805378 -0.001083770 0.000607006 13 16 -0.000168785 -0.002007517 0.000153317 14 6 0.000221599 -0.000383526 0.000017158 15 6 0.001675163 0.000034792 -0.000082331 16 1 -0.001260161 0.000734521 -0.000050522 17 1 0.000606173 -0.000450914 -0.000019264 18 1 0.001449790 0.000237693 -0.000122729 19 1 0.002972438 0.001697117 -0.000673676 ------------------------------------------------------------------- Cartesian Forces: Max 0.008236390 RMS 0.001725607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000351 Magnitude of corrector gradient = 0.0129951589 Magnitude of analytic gradient = 0.0130280493 Magnitude of difference = 0.0006601830 Angle between gradients (degrees)= 2.9038 Pt 15 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.583063 -0.698639 0.017862 2 8 0 2.506938 1.704531 -0.010316 3 7 0 1.417979 -0.619619 0.000467 4 6 0 0.514095 0.443248 -0.000731 5 6 0 1.265565 1.821210 -0.028708 6 8 0 0.503184 2.782539 -0.074111 7 6 0 4.017789 -0.874784 0.030942 8 1 0 4.356006 0.165949 0.008676 9 1 0 4.383450 -1.358846 0.939287 10 1 0 4.392899 -1.400813 -0.849779 11 6 0 -0.819989 0.219047 0.014209 12 16 0 -2.036264 1.488286 0.003685 13 16 0 -1.452047 -1.422826 0.065162 14 6 0 -3.162921 -0.970474 -0.349300 15 6 0 -3.454209 0.355045 0.323589 16 1 0 -3.796064 -1.775466 0.026827 17 1 0 -3.271362 -0.897076 -1.432475 18 1 0 -3.586046 0.231739 1.400521 19 1 0 -4.362066 0.806950 -0.085807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.404541 0.000000 3 N 1.167890 2.566636 0.000000 4 C 2.363235 2.358463 1.395240 0.000000 5 C 2.843872 1.246980 2.445757 1.569799 0.000000 6 O 4.056224 2.276225 3.523789 2.340467 1.227778 7 C 1.445558 2.989522 2.612480 3.743539 3.853139 8 H 1.972542 2.405545 3.041248 3.851916 3.506010 9 H 2.127507 3.715820 3.197163 4.370707 4.557518 10 H 2.126348 3.728901 3.191133 4.377963 4.564625 11 C 3.524617 3.643584 2.389990 1.352875 2.630267 12 S 5.110874 4.548367 4.046612 2.756167 3.318730 13 S 4.099854 5.045753 2.981003 2.711511 4.232966 14 C 5.764116 6.278364 4.607611 3.954815 5.244785 15 C 6.136153 6.121101 4.979216 3.982512 4.954798 16 H 6.469382 7.199972 5.340686 4.847776 6.209610 17 H 6.034663 6.494586 4.911235 4.263338 5.472052 18 H 6.390247 6.425265 5.265475 4.338134 5.301627 19 H 7.107206 6.927811 5.954113 4.890447 5.718586 6 7 8 9 10 6 O 0.000000 7 C 5.073411 0.000000 8 H 4.658071 1.094537 0.000000 9 H 5.764937 1.092297 1.786558 0.000000 10 H 5.764718 1.092283 1.786910 1.789583 0.000000 11 C 2.886188 4.959924 5.176270 5.515550 5.526719 12 S 2.851305 6.498955 6.527612 7.084789 7.099960 13 S 4.639766 5.497330 6.021701 5.900950 5.916164 14 C 5.253681 7.191407 7.612743 7.665442 7.584595 15 C 4.659598 7.578184 7.818848 8.046452 8.126311 16 H 6.266509 7.865593 8.380076 8.240789 8.244266 17 H 5.443521 7.434636 7.834774 8.027118 7.702869 18 H 5.040132 7.805027 8.063358 8.139752 8.449417 19 H 5.251072 8.547739 8.742116 9.067830 9.061307 11 12 13 14 15 11 C 0.000000 12 S 1.757955 0.000000 13 S 1.760069 2.969792 0.000000 14 C 2.652626 2.727536 1.817550 0.000000 15 C 2.655810 1.843133 2.690030 1.514803 0.000000 16 H 3.582634 3.708033 2.370704 1.091034 2.178075 17 H 3.057426 3.045976 2.414381 1.091061 2.164486 18 H 3.094042 2.435547 3.012428 2.164769 1.091956 19 H 3.591928 2.425198 3.669183 2.160234 1.093631 16 17 18 19 16 H 0.000000 17 H 1.782258 0.000000 18 H 2.441314 3.065797 0.000000 19 H 2.646114 2.430402 1.772639 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3441488 0.4950961 0.3663520 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 876.5405663675 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 876.5320086083 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.43183326 A.U. after 11 cycles Convg = 0.5298D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103029 0.008297593 -0.000312466 2 8 -0.000848360 -0.003280771 0.000298404 3 7 -0.000896267 -0.000926230 -0.000174397 4 6 -0.000479230 -0.001129924 0.000163099 5 6 -0.001477525 -0.001911183 0.000102343 6 8 0.000699686 -0.000263661 -0.000162188 7 6 -0.000790532 0.002068732 -0.000106581 8 1 0.003842236 0.000329125 -0.000015201 9 1 -0.003830972 0.000088995 0.000128303 10 1 -0.003722177 0.000081640 -0.000231603 11 6 -0.000037171 -0.002029409 0.000477000 12 16 0.001937232 -0.001141184 0.000621232 13 16 -0.000185362 -0.002093289 0.000172433 14 6 0.000219712 -0.000382729 0.000010381 15 6 0.001727377 0.000055564 -0.000089793 16 1 -0.001269890 0.000723320 -0.000051339 17 1 0.000587793 -0.000440869 -0.000023940 18 1 0.001446021 0.000250722 -0.000137587 19 1 0.002974400 0.001703557 -0.000668101 ------------------------------------------------------------------- Cartesian Forces: Max 0.008297593 RMS 0.001742458 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000003309 Magnitude of corrector gradient = 0.0128570065 Magnitude of analytic gradient = 0.0131552679 Magnitude of difference = 0.0005165779 Angle between gradients (degrees)= 1.8582 Pt 15 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.582954 -0.698926 0.017866 2 8 0 2.506815 1.704902 -0.010334 3 7 0 1.418248 -0.618846 0.000422 4 6 0 0.514169 0.443362 -0.000693 5 6 0 1.265442 1.821602 -0.028716 6 8 0 0.503034 2.782856 -0.074155 7 6 0 4.017598 -0.875039 0.030954 8 1 0 4.355095 0.165885 0.008678 9 1 0 4.383371 -1.358968 0.939323 10 1 0 4.392809 -1.400932 -0.849801 11 6 0 -0.819804 0.218576 0.014262 12 16 0 -2.035691 1.487989 0.003802 13 16 0 -1.452022 -1.423263 0.065175 14 6 0 -3.162879 -0.970550 -0.349305 15 6 0 -3.453920 0.355056 0.323564 16 1 0 -3.796139 -1.775477 0.026808 17 1 0 -3.271388 -0.897078 -1.432477 18 1 0 -3.585948 0.231805 1.400473 19 1 0 -4.361745 0.807046 -0.085847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.405199 0.000000 3 N 1.167587 2.566106 0.000000 4 C 2.363269 2.358435 1.394865 0.000000 5 C 2.844481 1.246982 2.445401 1.569949 0.000000 6 O 4.056765 2.276225 3.523458 2.340673 1.227738 7 C 1.445472 2.990027 2.612124 3.743421 3.853543 8 H 1.971919 2.405217 3.039892 3.850947 3.505531 9 H 2.127496 3.716263 3.197072 4.370669 4.557917 10 H 2.126318 3.729327 3.191011 4.377927 4.565011 11 C 3.524286 3.643648 2.389633 1.352863 2.630550 12 S 5.110253 4.547705 4.045796 2.755549 3.318107 13 S 4.099748 5.046138 2.981565 2.711925 4.233506 14 C 5.763956 6.278405 4.607898 3.954916 5.244894 15 C 6.135811 6.120779 4.979048 3.982294 4.954516 16 H 6.469303 7.200115 5.341191 4.847965 6.209803 17 H 6.034574 6.494646 4.911548 4.263476 5.472165 18 H 6.390088 6.425119 5.265523 4.338085 5.301512 19 H 7.106867 6.927408 5.953901 4.890200 5.718201 6 7 8 9 10 6 O 0.000000 7 C 5.073796 0.000000 8 H 4.657657 1.094496 0.000000 9 H 5.765316 1.092297 1.786638 0.000000 10 H 5.765072 1.092280 1.786987 1.789641 0.000000 11 C 2.886738 4.959510 5.175170 5.515199 5.526368 12 S 2.850944 6.498227 6.526111 7.084118 7.099303 13 S 4.640377 5.497133 6.020896 5.900855 5.916057 14 C 5.253826 7.191173 7.611804 7.665332 7.584467 15 C 4.659386 7.577753 7.817649 8.046127 8.125972 16 H 6.266696 7.865450 8.379250 8.240786 8.244246 17 H 5.443640 7.434477 7.833905 8.027087 7.702811 18 H 5.040057 7.804781 8.062357 8.139611 8.449268 19 H 5.250718 8.547307 8.740900 9.067506 9.060960 11 12 13 14 15 11 C 0.000000 12 S 1.757811 0.000000 13 S 1.760093 2.969819 0.000000 14 C 2.652583 2.727572 1.817629 0.000000 15 C 2.655722 1.843138 2.690126 1.514822 0.000000 16 H 3.582593 3.708088 2.370741 1.091048 2.178152 17 H 3.057450 3.046044 2.414524 1.091070 2.164447 18 H 3.094076 2.435567 3.012625 2.164802 1.091951 19 H 3.591889 2.425335 3.669274 2.160217 1.093645 16 17 18 19 16 H 0.000000 17 H 1.782262 0.000000 18 H 2.441376 3.065767 0.000000 19 H 2.646134 2.430293 1.772544 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3438934 0.4951608 0.3663684 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 876.5561957128 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 876.5476374341 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.43182665 A.U. after 10 cycles Convg = 0.4945D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000529551 0.008159092 -0.000307010 2 8 -0.000907936 -0.003201392 0.000297612 3 7 -0.001267385 -0.001056727 -0.000172825 4 6 -0.000561974 -0.001082785 0.000158491 5 6 -0.001356525 -0.001936601 0.000104371 6 8 0.000652104 -0.000251654 -0.000161757 7 6 -0.000800487 0.002060752 -0.000106709 8 1 0.003908405 0.000364626 -0.000015515 9 1 -0.003827928 0.000096119 0.000123581 10 1 -0.003716660 0.000088528 -0.000228526 11 6 -0.000028299 -0.001969882 0.000478539 12 16 0.001838702 -0.001109903 0.000617322 13 16 -0.000177602 -0.002053538 0.000158292 14 6 0.000226092 -0.000386043 0.000015752 15 6 0.001708587 0.000041672 -0.000083952 16 1 -0.001266266 0.000734089 -0.000051248 17 1 0.000601947 -0.000449001 -0.000020162 18 1 0.001455917 0.000245666 -0.000130976 19 1 0.002989756 0.001706981 -0.000675282 ------------------------------------------------------------------- Cartesian Forces: Max 0.008159092 RMS 0.001732403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002439 Magnitude of corrector gradient = 0.0131547995 Magnitude of analytic gradient = 0.0130793554 Magnitude of difference = 0.0002871629 Angle between gradients (degrees)= 1.2103 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0032618895 Current lowest Hessian eigenvalue = 0.0000870546 Pt 15 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09885 NET REACTION COORDINATE UP TO THIS POINT = 1.48037 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.584201 -0.665915 0.016612 2 8 0 2.503357 1.691876 -0.009126 3 7 0 1.413856 -0.623139 -0.000269 4 6 0 0.511963 0.438959 -0.000059 5 6 0 1.259780 1.813855 -0.028301 6 8 0 0.505769 2.781751 -0.074802 7 6 0 4.014539 -0.866634 0.030526 8 1 0 4.370959 0.167410 0.008614 9 1 0 4.367946 -1.358589 0.939866 10 1 0 4.377824 -1.400585 -0.850763 11 6 0 -0.820035 0.210603 0.016187 12 16 0 -2.028257 1.483509 0.006289 13 16 0 -1.452777 -1.431577 0.065836 14 6 0 -3.161988 -0.972103 -0.349246 15 6 0 -3.447055 0.355245 0.323211 16 1 0 -3.801245 -1.772522 0.026600 17 1 0 -3.268991 -0.898865 -1.432565 18 1 0 -3.580106 0.232811 1.399934 19 1 0 -4.349741 0.813910 -0.088545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.359317 0.000000 3 N 1.171248 2.558591 0.000000 4 C 2.348446 2.352772 1.393365 0.000000 5 C 2.811648 1.249691 2.442021 1.565365 0.000000 6 O 4.026741 2.276510 3.524693 2.343992 1.227811 7 C 1.444420 2.971737 2.612238 3.738121 3.844109 8 H 1.971547 2.410862 3.060965 3.868549 3.520167 9 H 2.124604 3.699003 3.186124 4.356977 4.545596 10 H 2.123478 3.712855 3.180073 4.364917 4.553159 11 C 3.515268 3.638646 2.384464 1.351528 2.626410 12 S 5.088704 4.536428 4.035611 2.746606 3.304772 13 S 4.109240 5.041089 2.979182 2.713568 4.230798 14 C 5.765961 6.269657 4.602381 3.951069 5.236087 15 C 6.124771 6.107735 4.968937 3.973076 4.940182 16 H 6.480633 7.193841 5.340327 4.847177 6.203152 17 H 6.034421 6.485223 4.904748 4.258809 5.462652 18 H 6.381220 6.412710 5.256699 4.329839 5.288105 19 H 7.090874 6.909564 5.940703 4.876944 5.698267 6 7 8 9 10 6 O 0.000000 7 C 5.062932 0.000000 8 H 4.667059 1.093967 0.000000 9 H 5.752250 1.092619 1.787712 0.000000 10 H 5.752118 1.092588 1.788067 1.791149 0.000000 11 C 2.894277 4.953156 5.191180 5.498245 5.510469 12 S 2.848385 6.483761 6.533154 7.061198 7.077458 13 S 4.648421 5.496540 6.039531 5.886431 5.902289 14 C 5.255396 7.187343 7.627048 7.649255 7.568612 15 C 4.655230 7.566640 7.826596 8.024446 8.104929 16 H 6.269136 7.868109 8.399321 8.230497 8.234396 17 H 5.444195 7.429097 7.847469 8.010155 7.685310 18 H 5.036498 7.795043 8.072143 8.118852 8.429844 19 H 5.239137 8.532267 8.745171 9.042978 9.036335 11 12 13 14 15 11 C 0.000000 12 S 1.755047 0.000000 13 S 1.760563 2.971944 0.000000 14 C 2.648977 2.727963 1.817915 0.000000 15 C 2.648852 1.840219 2.690004 1.515029 0.000000 16 H 3.580574 3.707512 2.373413 1.091137 2.177343 17 H 3.054044 3.047200 2.414047 1.091052 2.165005 18 H 3.087594 2.432021 3.012563 2.164779 1.091798 19 H 3.582425 2.417983 3.668576 2.160686 1.093050 16 17 18 19 16 H 0.000000 17 H 1.782059 0.000000 18 H 2.440555 3.066028 0.000000 19 H 2.646458 2.430639 1.773579 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3490477 0.4962987 0.3673751 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 877.5401886419 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 877.5316372544 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.43316224 A.U. after 14 cycles Convg = 0.5953D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 1.92D-10 1.67D-07 XBig12= 1.95D-01 1.31D-01. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 1.92D-10 1.67D-07 XBig12= 4.56D-02 6.73D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 1.92D-10 1.67D-07 XBig12= 1.69D-03 6.29D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 1.92D-10 1.67D-07 XBig12= 4.09D-05 9.70D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 1.92D-10 1.67D-07 XBig12= 5.28D-07 8.73D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 5 Test12= 1.92D-10 1.67D-07 XBig12= 4.37D-09 7.10D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 7 vectors produced by pass 6 Test12= 1.92D-10 1.67D-07 XBig12= 2.83D-11 4.96D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 316 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001807411 0.009692766 -0.000316592 2 8 -0.000122614 -0.004337977 0.000293493 3 7 0.000762080 -0.002079958 -0.000083035 4 6 -0.000145382 -0.001349730 0.000101176 5 6 -0.002198335 -0.002436615 0.000097103 6 8 0.001410542 -0.000758856 -0.000074787 7 6 -0.000441763 0.002405364 -0.000114223 8 1 0.004619398 0.000009683 -0.000008077 9 1 -0.003562955 0.000344364 -0.000074491 10 1 -0.003452602 0.000335494 -0.000048351 11 6 -0.000241628 -0.001364331 0.000358587 12 16 0.001153803 -0.000748186 0.000420381 13 16 -0.000233735 -0.001408991 0.000159528 14 6 0.000132509 -0.000244515 0.000033601 15 6 0.001140933 0.000062913 -0.000077669 16 1 -0.001046889 0.000692099 -0.000036431 17 1 0.000544493 -0.000380631 -0.000020967 18 1 0.001182109 0.000162471 -0.000086054 19 1 0.002307447 0.001404635 -0.000523191 ------------------------------------------------------------------- Cartesian Forces: Max 0.009692766 RMS 0.001906279 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.583895 -0.664989 0.016661 2 8 0 2.503877 1.690780 -0.009166 3 7 0 1.414115 -0.624058 -0.000169 4 6 0 0.512223 0.438720 -0.000143 5 6 0 1.259720 1.813103 -0.028303 6 8 0 0.506454 2.781320 -0.074687 7 6 0 4.014738 -0.866421 0.030524 8 1 0 4.371588 0.167103 0.008622 9 1 0 4.368593 -1.358306 0.939646 10 1 0 4.378459 -1.400302 -0.850554 11 6 0 -0.820162 0.211535 0.015990 12 16 0 -2.029275 1.484063 0.005981 13 16 0 -1.452815 -1.430572 0.065821 14 6 0 -3.162113 -0.971885 -0.349238 15 6 0 -3.447865 0.355251 0.323247 16 1 0 -3.800858 -1.772659 0.026631 17 1 0 -3.269104 -0.898745 -1.432560 18 1 0 -3.580577 0.232671 1.400009 19 1 0 -4.350892 0.813391 -0.088313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.357269 0.000000 3 N 1.170617 2.558541 0.000000 4 C 2.347399 2.352535 1.393881 0.000000 5 C 2.810054 1.250302 2.442209 1.564761 0.000000 6 O 4.025065 2.276679 3.525053 2.343793 1.227601 7 C 1.445018 2.970446 2.612072 3.737906 3.843622 8 H 1.971874 2.410447 3.061480 3.868921 3.520568 9 H 2.125496 3.697882 3.186112 4.357074 4.545310 10 H 2.124431 3.711709 3.180102 4.364972 4.552868 11 C 3.515096 3.638410 2.385471 1.351711 2.625432 12 S 5.089192 4.537887 4.037468 2.748089 3.305591 13 S 4.108962 5.040225 2.978944 2.712928 4.229437 14 C 5.765820 6.269679 4.602684 3.951256 5.235626 15 C 6.125113 6.108794 4.970160 3.974147 4.940676 16 H 6.480131 7.193494 5.340032 4.847017 6.202431 17 H 6.034276 6.485290 4.905073 4.258998 5.462262 18 H 6.381235 6.413457 5.257512 4.330576 5.288319 19 H 7.091396 6.911145 5.942165 4.878323 5.699297 6 7 8 9 10 6 O 0.000000 7 C 5.062128 0.000000 8 H 4.666940 1.093615 0.000000 9 H 5.751651 1.092551 1.787089 0.000000 10 H 5.751553 1.092530 1.787453 1.790720 0.000000 11 C 2.893427 4.953631 5.191946 5.499156 5.511315 12 S 2.849438 6.485018 6.534940 7.062825 7.079002 13 S 4.647420 5.496695 6.039827 5.887069 5.902917 14 C 5.255503 7.187665 7.627714 7.649972 7.569353 15 C 4.656264 7.567603 7.828042 8.025785 8.106240 16 H 6.269124 7.867961 8.399516 8.230747 8.234642 17 H 5.444403 7.429402 7.848134 8.010803 7.686060 18 H 5.037276 7.795659 8.073239 8.119879 8.430771 19 H 5.240871 8.533443 8.746927 9.044466 9.037866 11 12 13 14 15 11 C 0.000000 12 S 1.755386 0.000000 13 S 1.760469 2.971698 0.000000 14 C 2.649266 2.727854 1.817792 0.000000 15 C 2.649506 1.840455 2.689918 1.514986 0.000000 16 H 3.580738 3.707448 2.373154 1.091105 2.177289 17 H 3.054232 3.047023 2.413895 1.091046 2.165022 18 H 3.088016 2.432249 3.012276 2.164702 1.091812 19 H 3.583177 2.418388 3.668511 2.160668 1.093038 16 17 18 19 16 H 0.000000 17 H 1.782057 0.000000 18 H 2.440500 3.066034 0.000000 19 H 2.646394 2.430776 1.773619 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3496880 0.4961623 0.3673474 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 877.5305707398 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 877.5220205309 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.43317624 A.U. after 11 cycles Convg = 0.6423D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000200760 0.009553104 -0.000293879 2 8 -0.000587489 -0.004361107 0.000288229 3 7 -0.001060197 -0.001743075 -0.000115273 4 6 -0.000413731 -0.001333453 0.000104473 5 6 -0.001533189 -0.002659875 0.000110155 6 8 0.001285116 -0.000614667 -0.000082432 7 6 -0.000680503 0.002389685 -0.000113476 8 1 0.004678315 0.000204952 -0.000012219 9 1 -0.003648572 0.000315471 -0.000011361 10 1 -0.003547083 0.000306338 -0.000105631 11 6 -0.000133694 -0.001492414 0.000365107 12 16 0.001317608 -0.000775432 0.000434847 13 16 -0.000223314 -0.001526745 0.000176717 14 6 0.000135511 -0.000251847 0.000016044 15 6 0.001254415 0.000072864 -0.000072924 16 1 -0.001067910 0.000678664 -0.000036172 17 1 0.000524806 -0.000376973 -0.000026827 18 1 0.001180082 0.000179497 -0.000091915 19 1 0.002319070 0.001435012 -0.000533464 ------------------------------------------------------------------- Cartesian Forces: Max 0.009553104 RMS 0.001886324 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000002639 Magnitude of corrector gradient = 0.0142218454 Magnitude of analytic gradient = 0.0142414357 Magnitude of difference = 0.0001075755 Angle between gradients (degrees)= 0.4259 Pt 16 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.583990 -0.664456 0.016718 2 8 0 2.504157 1.689931 -0.009217 3 7 0 1.414041 -0.624601 -0.000096 4 6 0 0.512365 0.438613 -0.000217 5 6 0 1.259843 1.812486 -0.028305 6 8 0 0.507008 2.781035 -0.074585 7 6 0 4.014865 -0.866347 0.030531 8 1 0 4.371921 0.166921 0.008627 9 1 0 4.369149 -1.358085 0.939493 10 1 0 4.378991 -1.400082 -0.850402 11 6 0 -0.820223 0.212222 0.015825 12 16 0 -2.029966 1.484518 0.005735 13 16 0 -1.452816 -1.429827 0.065809 14 6 0 -3.162208 -0.971707 -0.349240 15 6 0 -3.448478 0.355280 0.323272 16 1 0 -3.800511 -1.772792 0.026652 17 1 0 -3.269248 -0.898630 -1.432562 18 1 0 -3.581011 0.232585 1.400063 19 1 0 -4.351868 0.812936 -0.088102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.355883 0.000000 3 N 1.170748 2.558416 0.000000 4 C 2.347057 2.352257 1.394075 0.000000 5 C 2.809027 1.250480 2.442124 1.564302 0.000000 6 O 4.024127 2.276705 3.525141 2.343608 1.227595 7 C 1.445114 2.969575 2.612214 3.737830 3.843144 8 H 1.971789 2.410066 3.061966 3.869117 3.520551 9 H 2.125894 3.697113 3.186454 4.357288 4.544990 10 H 2.124870 3.710899 3.180459 4.365135 4.552529 11 C 3.515285 3.638097 2.385888 1.351777 2.624779 12 S 5.089872 4.538798 4.038515 2.749073 3.306292 13 S 4.109015 5.039459 2.978523 2.712446 4.228472 14 C 5.766031 6.269579 4.602656 3.951368 5.235386 15 C 6.125725 6.109477 4.970797 3.974905 4.941189 16 H 6.479997 7.193092 5.339533 4.846848 6.201969 17 H 6.034538 6.485272 4.905125 4.259158 5.462120 18 H 6.381658 6.413984 5.257923 4.331162 5.288685 19 H 7.092235 6.912338 5.943060 4.879406 5.700349 6 7 8 9 10 6 O 0.000000 7 C 5.061572 0.000000 8 H 4.666698 1.093440 0.000000 9 H 5.751244 1.092490 1.786662 0.000000 10 H 5.751164 1.092476 1.787031 1.790415 0.000000 11 C 2.892839 4.953948 5.192346 5.499873 5.511959 12 S 2.850201 6.485920 6.536071 7.064062 7.080157 13 S 4.646717 5.496752 6.039903 5.887592 5.903414 14 C 5.255631 7.187886 7.628082 7.650585 7.569963 15 C 4.657086 7.568326 7.828992 8.026870 8.107285 16 H 6.269155 7.867768 8.399492 8.230955 8.234828 17 H 5.444643 7.429669 7.848559 8.011420 7.686737 18 H 5.037964 7.796191 8.074003 8.120800 8.431597 19 H 5.242354 8.534418 8.748210 9.045741 9.039162 11 12 13 14 15 11 C 0.000000 12 S 1.755654 0.000000 13 S 1.760397 2.971552 0.000000 14 C 2.649501 2.727823 1.817735 0.000000 15 C 2.650041 1.840702 2.689901 1.514965 0.000000 16 H 3.580854 3.707470 2.372938 1.091083 2.177292 17 H 3.054430 3.046951 2.413859 1.091047 2.165032 18 H 3.088443 2.432535 3.012152 2.164665 1.091832 19 H 3.583878 2.418896 3.668539 2.160656 1.093065 16 17 18 19 16 H 0.000000 17 H 1.782051 0.000000 18 H 2.440486 3.066040 0.000000 19 H 2.646347 2.430863 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3501431 0.4960631 0.3673265 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 877.5201729316 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 877.5116237392 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.43317840 A.U. after 10 cycles Convg = 0.8883D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212516 0.009599006 -0.000297993 2 8 -0.000624912 -0.004403931 0.000289987 3 7 -0.001121464 -0.001689803 -0.000121078 4 6 -0.000491948 -0.001319104 0.000106612 5 6 -0.001434434 -0.002632344 0.000108878 6 8 0.001293100 -0.000605352 -0.000085231 7 6 -0.000680688 0.002391746 -0.000112003 8 1 0.004712832 0.000311150 -0.000014493 9 1 -0.003696533 0.000287554 0.000042920 10 1 -0.003600507 0.000277682 -0.000155629 11 6 -0.000179724 -0.001558361 0.000372350 12 16 0.001396781 -0.000837653 0.000454252 13 16 -0.000234428 -0.001593788 0.000180342 14 6 0.000149154 -0.000256578 0.000010241 15 6 0.001314048 0.000078586 -0.000073794 16 1 -0.001089923 0.000673146 -0.000034112 17 1 0.000521175 -0.000374091 -0.000025949 18 1 0.001196985 0.000193750 -0.000102942 19 1 0.002357969 0.001458385 -0.000542357 ------------------------------------------------------------------- Cartesian Forces: Max 0.009599006 RMS 0.001901324 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000002092 Magnitude of corrector gradient = 0.0140938975 Magnitude of analytic gradient = 0.0143546800 Magnitude of difference = 0.0005112408 Angle between gradients (degrees)= 1.7714 Pt 16 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.583858 -0.664750 0.016698 2 8 0 2.504032 1.690397 -0.009202 3 7 0 1.414145 -0.624305 -0.000126 4 6 0 0.512349 0.438667 -0.000180 5 6 0 1.259726 1.812846 -0.028307 6 8 0 0.506723 2.781195 -0.074631 7 6 0 4.014775 -0.866443 0.030530 8 1 0 4.371594 0.166961 0.008626 9 1 0 4.368958 -1.358209 0.939565 10 1 0 4.378807 -1.400205 -0.850470 11 6 0 -0.820161 0.211898 0.015897 12 16 0 -2.029589 1.484317 0.005849 13 16 0 -1.452783 -1.430181 0.065804 14 6 0 -3.162151 -0.971790 -0.349242 15 6 0 -3.448172 0.355278 0.323261 16 1 0 -3.800650 -1.772749 0.026645 17 1 0 -3.269199 -0.898680 -1.432563 18 1 0 -3.580828 0.232627 1.400039 19 1 0 -4.351435 0.813127 -0.088192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.356642 0.000000 3 N 1.170533 2.558473 0.000000 4 C 2.347118 2.352385 1.393967 0.000000 5 C 2.809597 1.250462 2.442200 1.564523 0.000000 6 O 4.024596 2.276701 3.525110 2.343718 1.227543 7 C 1.445128 2.970077 2.612058 3.737813 3.843481 8 H 1.971753 2.410178 3.061484 3.868808 3.520514 9 H 2.125829 3.697581 3.186307 4.357214 4.545293 10 H 2.124786 3.711378 3.180303 4.365082 4.552835 11 C 3.515091 3.638249 2.385711 1.351764 2.625057 12 S 5.089450 4.538328 4.038023 2.748612 3.305858 13 S 4.108864 5.039843 2.978767 2.712690 4.228922 14 C 5.765831 6.269649 4.602729 3.951352 5.235474 15 C 6.125343 6.109158 4.970542 3.974581 4.940892 16 H 6.479946 7.193308 5.339824 4.846962 6.202170 17 H 6.034348 6.485328 4.905188 4.259146 5.462185 18 H 6.381401 6.413781 5.257809 4.330954 5.288500 19 H 7.091785 6.911821 5.942717 4.878971 5.699838 6 7 8 9 10 6 O 0.000000 7 C 5.061893 0.000000 8 H 4.666731 1.093492 0.000000 9 H 5.751532 1.092531 1.786841 0.000000 10 H 5.751440 1.092511 1.787207 1.790555 0.000000 11 C 2.893114 4.953751 5.191955 5.499578 5.511691 12 S 2.849780 6.485447 6.535333 7.063510 7.079639 13 S 4.647050 5.496657 6.039660 5.887385 5.903210 14 C 5.255563 7.187739 7.627721 7.650355 7.569730 15 C 4.656671 7.567951 7.828359 8.026418 8.106847 16 H 6.269141 7.867800 8.399308 8.230902 8.234782 17 H 5.444543 7.429533 7.848205 8.011216 7.686504 18 H 5.037651 7.795942 8.073497 8.120461 8.431294 19 H 5.241677 8.533963 8.747465 9.045233 9.038641 11 12 13 14 15 11 C 0.000000 12 S 1.755525 0.000000 13 S 1.760432 2.971632 0.000000 14 C 2.649407 2.727865 1.817780 0.000000 15 C 2.649806 1.840613 2.689931 1.514985 0.000000 16 H 3.580817 3.707502 2.373050 1.091104 2.177320 17 H 3.054374 3.047021 2.413910 1.091050 2.165031 18 H 3.088294 2.432455 3.012257 2.164692 1.091830 19 H 3.583602 2.418741 3.668560 2.160665 1.093071 16 17 18 19 16 H 0.000000 17 H 1.782056 0.000000 18 H 2.440505 3.066040 0.000000 19 H 2.646377 2.430813 1.773597 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3498899 0.4961188 0.3673384 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 877.5257322757 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 877.5171825156 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.43317248 A.U. after 10 cycles Convg = 0.5620D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000558374 0.009519711 -0.000291908 2 8 -0.000678510 -0.004369092 0.000288152 3 7 -0.001385572 -0.001687029 -0.000122248 4 6 -0.000512248 -0.001312523 0.000104935 5 6 -0.001348279 -0.002710674 0.000113158 6 8 0.001245974 -0.000565794 -0.000086221 7 6 -0.000707823 0.002388895 -0.000110956 8 1 0.004711855 0.000280971 -0.000013778 9 1 -0.003687107 0.000304644 0.000012417 10 1 -0.003588303 0.000294596 -0.000128830 11 6 -0.000136465 -0.001530121 0.000369523 12 16 0.001346017 -0.000813379 0.000447515 13 16 -0.000235728 -0.001559183 0.000175890 14 6 0.000143652 -0.000256894 0.000015938 15 6 0.001276869 0.000074205 -0.000074877 16 1 -0.001076722 0.000681850 -0.000035900 17 1 0.000526014 -0.000376130 -0.000024582 18 1 0.001194883 0.000188805 -0.000100982 19 1 0.002353119 0.001447143 -0.000537244 ------------------------------------------------------------------- Cartesian Forces: Max 0.009519711 RMS 0.001894181 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000437 Magnitude of corrector gradient = 0.0143586998 Magnitude of analytic gradient = 0.0143007497 Magnitude of difference = 0.0002039732 Angle between gradients (degrees)= 0.7820 Pt 16 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09903 NET REACTION COORDINATE UP TO THIS POINT = 1.57940 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.584952 -0.629554 0.015606 2 8 0 2.501764 1.674244 -0.008136 3 7 0 1.409789 -0.630528 -0.000576 4 6 0 0.510537 0.433819 0.000210 5 6 0 1.254453 1.803060 -0.027903 6 8 0 0.511465 2.779049 -0.074950 7 6 0 4.012273 -0.857570 0.030121 8 1 0 4.388938 0.168072 0.008574 9 1 0 4.355315 -1.357115 0.939681 10 1 0 4.365516 -1.399148 -0.851005 11 6 0 -0.820779 0.206154 0.017273 12 16 0 -2.024514 1.481245 0.007527 13 16 0 -1.453665 -1.436063 0.066458 14 6 0 -3.161616 -0.972756 -0.349189 15 6 0 -3.443384 0.355562 0.322981 16 1 0 -3.804661 -1.770250 0.026510 17 1 0 -3.267276 -0.900058 -1.432656 18 1 0 -3.576406 0.233346 1.399659 19 1 0 -4.342702 0.818492 -0.090185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.305422 0.000000 3 N 1.175275 2.550381 0.000000 4 C 2.331136 2.345999 1.393373 0.000000 5 C 2.773036 1.254101 2.438693 1.558532 0.000000 6 O 3.990754 2.277355 3.526716 2.346434 1.227517 7 C 1.445493 2.948421 2.612550 3.732391 3.832479 8 H 1.972466 2.414592 3.084343 3.887504 3.535464 9 H 2.125428 3.677383 3.176183 4.344234 4.531917 10 H 2.124547 3.691848 3.170226 4.352609 4.539862 11 C 3.506766 3.632523 2.382390 1.350749 2.618919 12 S 5.069784 4.530418 4.031635 2.742925 3.294911 13 S 4.118673 5.032395 2.975357 2.712736 4.223118 14 C 5.768353 6.260735 4.597433 3.947814 5.225901 15 C 6.116025 6.098635 4.962896 3.967845 4.928289 16 H 6.490644 7.185871 5.337620 4.845570 6.194041 17 H 6.034833 6.475965 4.898820 4.254903 5.452175 18 H 6.373581 6.403298 5.250626 4.324552 5.276280 19 H 7.078164 6.898243 5.932860 4.869298 5.683431 6 7 8 9 10 6 O 0.000000 7 C 5.048930 0.000000 8 H 4.675357 1.092832 0.000000 9 H 5.736942 1.092942 1.787257 0.000000 10 H 5.737011 1.092918 1.787625 1.791207 0.000000 11 C 2.898822 4.948744 5.209863 5.485124 5.498050 12 S 2.849962 6.474053 6.546509 7.044673 7.061602 13 S 4.652838 5.496586 6.059093 5.874776 5.891178 14 C 5.257639 7.184833 7.644628 7.636305 7.555882 15 C 4.655370 7.559383 7.840871 8.008326 8.089262 16 H 6.271791 7.870036 8.419767 8.221300 8.225543 17 H 5.445923 7.425184 7.863565 7.996297 7.671175 18 H 5.036444 7.788055 8.086166 8.102675 8.414551 19 H 5.235165 8.522280 8.756387 9.024931 9.018305 11 12 13 14 15 11 C 0.000000 12 S 1.753549 0.000000 13 S 1.760636 2.973219 0.000000 14 C 2.646439 2.728071 1.817831 0.000000 15 C 2.644586 1.838441 2.689740 1.515135 0.000000 16 H 3.579080 3.706954 2.374965 1.091171 2.176578 17 H 3.051450 3.047818 2.413261 1.091031 2.165608 18 H 3.083053 2.429744 3.011707 2.164533 1.091727 19 H 3.576373 2.413045 3.667981 2.161161 1.092604 16 17 18 19 16 H 0.000000 17 H 1.781904 0.000000 18 H 2.439679 3.066296 0.000000 19 H 2.646637 2.431498 1.774610 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3566248 0.4968979 0.3682636 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 878.4566094451 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 878.4480683296 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.43469786 A.U. after 14 cycles Convg = 0.6010D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001831564 0.011687533 -0.000305592 2 8 0.000185904 -0.005922028 0.000279288 3 7 0.000718069 -0.002550980 -0.000045581 4 6 -0.000145499 -0.001565389 0.000050545 5 6 -0.002505748 -0.003298675 0.000101589 6 8 0.002341843 -0.001051488 0.000004396 7 6 -0.000511001 0.002856247 -0.000119733 8 1 0.005419653 -0.000047522 -0.000005801 9 1 -0.003659082 0.000559999 -0.000160812 10 1 -0.003576887 0.000549811 0.000030658 11 6 -0.000302759 -0.001159052 0.000273110 12 16 0.000907106 -0.000587242 0.000302467 13 16 -0.000285897 -0.001158288 0.000189324 14 6 0.000072815 -0.000142392 0.000027307 15 6 0.000870908 0.000115547 -0.000079937 16 1 -0.000914190 0.000649596 -0.000029242 17 1 0.000445007 -0.000305058 -0.000028963 18 1 0.000962505 0.000153595 -0.000077511 19 1 0.001808818 0.001215786 -0.000405514 ------------------------------------------------------------------- Cartesian Forces: Max 0.011687533 RMS 0.002238329 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.584635 -0.628982 0.015675 2 8 0 2.502271 1.673284 -0.008206 3 7 0 1.410193 -0.631011 -0.000491 4 6 0 0.510792 0.433731 0.000127 5 6 0 1.254337 1.802490 -0.027914 6 8 0 0.512225 2.778810 -0.074839 7 6 0 4.012372 -0.857510 0.030131 8 1 0 4.389007 0.167768 0.008583 9 1 0 4.355998 -1.356878 0.939485 10 1 0 4.366166 -1.398909 -0.850807 11 6 0 -0.820817 0.206879 0.017088 12 16 0 -2.025291 1.481679 0.007264 13 16 0 -1.453674 -1.435266 0.066444 14 6 0 -3.161719 -0.972564 -0.349188 15 6 0 -3.444082 0.355584 0.323003 16 1 0 -3.804263 -1.770413 0.026530 17 1 0 -3.267454 -0.899912 -1.432653 18 1 0 -3.576899 0.233260 1.399707 19 1 0 -4.343798 0.817960 -0.089939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.303862 0.000000 3 N 1.174556 2.549994 0.000000 4 C 2.330327 2.345751 1.393771 0.000000 5 C 2.771940 1.254760 2.438641 1.557931 0.000000 6 O 3.989501 2.277480 3.526861 2.346277 1.227246 7 C 1.445983 2.947336 2.612198 3.732193 3.832197 8 H 1.972465 2.413841 3.084066 3.887333 3.535506 9 H 2.126260 3.676452 3.176194 4.344454 4.531862 10 H 2.125425 3.690861 3.170250 4.352766 4.539779 11 C 3.506533 3.632341 2.383227 1.350901 2.618065 12 S 5.070146 4.531641 4.033121 2.744078 3.295469 13 S 4.118326 5.031715 2.975406 2.712319 4.222001 14 C 5.768168 6.260796 4.597893 3.948041 5.225485 15 C 6.116311 6.099603 4.964071 3.968802 4.928674 16 H 6.490070 7.185585 5.337558 4.845478 6.193387 17 H 6.034734 6.476119 4.899365 4.255186 5.451868 18 H 6.373657 6.404076 5.251533 4.325301 5.276497 19 H 7.078699 6.899777 5.934301 4.870605 5.684388 6 7 8 9 10 6 O 0.000000 7 C 5.048254 0.000000 8 H 4.674819 1.092481 0.000000 9 H 5.736493 1.092873 1.786677 0.000000 10 H 5.736578 1.092856 1.787051 1.790814 0.000000 11 C 2.898323 4.949021 5.209978 5.485943 5.498781 12 S 2.851012 6.475006 6.547486 7.046083 7.062917 13 S 4.652220 5.496615 6.058876 5.875426 5.891792 14 C 5.257940 7.185033 7.644725 7.637044 7.556616 15 C 4.656465 7.560164 7.841646 8.009609 8.090492 16 H 6.271983 7.869765 8.419415 8.221579 8.225792 17 H 5.446341 7.425457 7.863746 7.997055 7.672008 18 H 5.037364 7.788617 8.086728 8.103776 8.415525 19 H 5.236995 8.523333 8.757530 9.026410 9.019807 11 12 13 14 15 11 C 0.000000 12 S 1.753844 0.000000 13 S 1.760564 2.973015 0.000000 14 C 2.646709 2.727973 1.817763 0.000000 15 C 2.645225 1.838682 2.689738 1.515106 0.000000 16 H 3.579207 3.706915 2.374698 1.091142 2.176577 17 H 3.051683 3.047673 2.413234 1.091034 2.165593 18 H 3.083556 2.430007 3.011586 2.164490 1.091739 19 H 3.577187 2.413596 3.668011 2.161134 1.092612 16 17 18 19 16 H 0.000000 17 H 1.781896 0.000000 18 H 2.439675 3.066284 0.000000 19 H 2.646571 2.431559 1.774557 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3571158 0.4967856 0.3682376 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 878.4483282617 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 878.4397880453 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.43470970 A.U. after 11 cycles Convg = 0.4641D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144337 0.011603052 -0.000285998 2 8 -0.000307305 -0.005910056 0.000274746 3 7 -0.001126025 -0.002366147 -0.000074082 4 6 -0.000398611 -0.001596521 0.000053710 5 6 -0.001684535 -0.003536292 0.000116782 6 8 0.002156452 -0.000843647 -0.000007543 7 6 -0.000716738 0.002843813 -0.000118330 8 1 0.005502601 0.000156694 -0.000009868 9 1 -0.003739430 0.000532056 -0.000100561 10 1 -0.003663171 0.000520756 -0.000025397 11 6 -0.000233344 -0.001246853 0.000281219 12 16 0.000995312 -0.000633876 0.000317366 13 16 -0.000290230 -0.001234191 0.000194576 14 6 0.000082887 -0.000150566 0.000014419 15 6 0.000953176 0.000109673 -0.000070030 16 1 -0.000941584 0.000641613 -0.000026329 17 1 0.000443097 -0.000304432 -0.000027312 18 1 0.000979322 0.000165920 -0.000083742 19 1 0.001843789 0.001249003 -0.000423625 ------------------------------------------------------------------- Cartesian Forces: Max 0.011603052 RMS 0.002218433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000005400 Magnitude of corrector gradient = 0.0167002062 Magnitude of analytic gradient = 0.0167487992 Magnitude of difference = 0.0002281796 Angle between gradients (degrees)= 0.7638 Pt 17 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.584656 -0.628685 0.015731 2 8 0 2.502566 1.672633 -0.008264 3 7 0 1.410210 -0.631328 -0.000433 4 6 0 0.510904 0.433697 0.000065 5 6 0 1.254472 1.802113 -0.027923 6 8 0 0.512765 2.778696 -0.074758 7 6 0 4.012442 -0.857513 0.030143 8 1 0 4.388992 0.167651 0.008588 9 1 0 4.356523 -1.356724 0.939381 10 1 0 4.366657 -1.398756 -0.850695 11 6 0 -0.820858 0.207376 0.016952 12 16 0 -2.025820 1.481971 0.007076 13 16 0 -1.453682 -1.434720 0.066431 14 6 0 -3.161794 -0.972431 -0.349191 15 6 0 -3.444572 0.355599 0.323020 16 1 0 -3.803972 -1.770552 0.026545 17 1 0 -3.267605 -0.899792 -1.432651 18 1 0 -3.577273 0.233206 1.399739 19 1 0 -4.344613 0.817559 -0.089757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.302907 0.000000 3 N 1.174560 2.549812 0.000000 4 C 2.330096 2.345581 1.393926 0.000000 5 C 2.771294 1.254946 2.438575 1.557639 0.000000 6 O 3.988880 2.277521 3.526925 2.346193 1.227207 7 C 1.446079 2.946666 2.612223 3.732144 3.831890 8 H 1.972266 2.413267 3.084087 3.887213 3.535253 9 H 2.126660 3.675893 3.176509 4.344733 4.531738 10 H 2.125849 3.690252 3.170563 4.352989 4.539627 11 C 3.506640 3.632185 2.383568 1.350962 2.617670 12 S 5.070644 4.532424 4.033906 2.744794 3.296063 13 S 4.118305 5.031215 2.975196 2.712007 4.221385 14 C 5.768277 6.260796 4.597956 3.948150 5.225391 15 C 6.116766 6.100228 4.964630 3.969407 4.929156 16 H 6.489880 7.185343 5.337251 4.845365 6.193121 17 H 6.034920 6.476196 4.899517 4.255349 5.451855 18 H 6.373986 6.404597 5.251942 4.325792 5.276879 19 H 7.079373 6.900845 5.935086 4.871496 5.685326 6 7 8 9 10 6 O 0.000000 7 C 5.047847 0.000000 8 H 4.674360 1.092344 0.000000 9 H 5.736257 1.092848 1.786379 0.000000 10 H 5.736346 1.092835 1.786756 1.790599 0.000000 11 C 2.898042 4.949238 5.210009 5.486580 5.499345 12 S 2.851772 6.475672 6.548073 7.047104 7.063860 13 S 4.651852 5.496636 6.058695 5.875935 5.892263 14 C 5.258198 7.185177 7.644747 7.637617 7.557171 15 C 4.657268 7.560719 7.842125 8.010557 8.091395 16 H 6.272171 7.869560 8.419122 8.221812 8.225993 17 H 5.446682 7.425674 7.863846 7.997665 7.672652 18 H 5.038062 7.789046 8.087087 8.104624 8.416281 19 H 5.238360 8.524120 8.758306 9.027536 9.020938 11 12 13 14 15 11 C 0.000000 12 S 1.754030 0.000000 13 S 1.760509 2.972869 0.000000 14 C 2.646882 2.727903 1.817718 0.000000 15 C 2.645661 1.838857 2.689743 1.515089 0.000000 16 H 3.579281 3.706900 2.374497 1.091131 2.176599 17 H 3.051841 3.047563 2.413236 1.091035 2.165572 18 H 3.083924 2.430212 3.011532 2.164473 1.091748 19 H 3.577787 2.414047 3.668057 2.161118 1.092643 16 17 18 19 16 H 0.000000 17 H 1.781899 0.000000 18 H 2.439693 3.066270 0.000000 19 H 2.646533 2.431585 1.774508 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3574253 0.4967039 0.3682153 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 878.4357821672 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 878.4272426273 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.43471142 A.U. after 10 cycles Convg = 0.7653D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000336735 0.011616679 -0.000287293 2 8 -0.000389558 -0.005928813 0.000275834 3 7 -0.001360462 -0.002324572 -0.000080202 4 6 -0.000460653 -0.001590448 0.000055360 5 6 -0.001541197 -0.003549399 0.000117690 6 8 0.002143508 -0.000820421 -0.000010462 7 6 -0.000719594 0.002842102 -0.000116577 8 1 0.005546084 0.000241703 -0.000011531 9 1 -0.003787931 0.000519226 -0.000069911 10 1 -0.003714935 0.000507393 -0.000054094 11 6 -0.000251521 -0.001294286 0.000288279 12 16 0.001046976 -0.000663306 0.000329167 13 16 -0.000293470 -0.001284381 0.000194856 14 6 0.000088513 -0.000160626 0.000012664 15 6 0.000994006 0.000109723 -0.000070056 16 1 -0.000959468 0.000642064 -0.000026705 17 1 0.000443864 -0.000305658 -0.000027248 18 1 0.000995254 0.000173615 -0.000086534 19 1 0.001883849 0.001269405 -0.000433235 ------------------------------------------------------------------- Cartesian Forces: Max 0.011616679 RMS 0.002228888 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000003073 Magnitude of corrector gradient = 0.0166424015 Magnitude of analytic gradient = 0.0168277361 Magnitude of difference = 0.0002407741 Angle between gradients (degrees)= 0.5262 Pt 17 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09955 NET REACTION COORDINATE UP TO THIS POINT = 1.67895 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.585433 -0.592311 0.014810 2 8 0 2.501361 1.654223 -0.007381 3 7 0 1.406187 -0.638554 -0.000697 4 6 0 0.509469 0.428719 0.000258 5 6 0 1.249440 1.791111 -0.027554 6 8 0 0.519360 2.776146 -0.074815 7 6 0 4.010191 -0.848557 0.029774 8 1 0 4.406376 0.168403 0.008551 9 1 0 4.344482 -1.355136 0.939181 10 1 0 4.354856 -1.397204 -0.850886 11 6 0 -0.821643 0.203170 0.017898 12 16 0 -2.022390 1.479807 0.008166 13 16 0 -1.454602 -1.438916 0.067040 14 6 0 -3.161495 -0.972982 -0.349146 15 6 0 -3.441319 0.355937 0.322793 16 1 0 -3.807066 -1.768492 0.026455 17 1 0 -3.266166 -0.900788 -1.432736 18 1 0 -3.574033 0.233766 1.399459 19 1 0 -4.338441 0.821658 -0.091169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.248215 0.000000 3 N 1.180255 2.540920 0.000000 4 C 2.313513 2.338707 1.393978 0.000000 5 C 2.732649 1.259544 2.434863 1.550627 0.000000 6 O 3.952618 2.278505 3.528757 2.348648 1.227007 7 C 1.447695 2.922645 2.612636 3.726575 3.820062 8 H 1.973463 2.415988 3.106831 3.905601 3.549750 9 H 2.128524 3.653671 3.167086 4.332556 4.518044 10 H 2.127942 3.668535 3.161174 4.341134 4.526238 11 C 3.498709 3.626093 2.381611 1.350201 2.610174 12 S 5.052302 4.527139 4.030220 2.741379 3.286801 13 S 4.128118 5.022220 2.971411 2.711106 4.213534 14 C 5.771011 6.251956 4.593145 3.944975 5.215360 15 C 6.108664 6.091798 4.959030 3.964600 4.917895 16 H 6.499814 7.177212 5.334370 4.843645 6.184007 17 H 6.035873 6.467154 4.893913 4.251644 5.441650 18 H 6.366999 6.395882 5.246329 4.320967 5.265699 19 H 7.067572 6.890796 5.927997 4.864667 5.671710 6 7 8 9 10 6 O 0.000000 7 C 5.033419 0.000000 8 H 4.681471 1.091614 0.000000 9 H 5.720772 1.093340 1.786357 0.000000 10 H 5.721028 1.093330 1.786733 1.790591 0.000000 11 C 2.902945 4.944986 5.228143 5.474114 5.487451 12 S 2.854448 6.466357 6.561160 7.031411 7.048718 13 S 4.656544 5.496715 6.077661 5.864898 5.881678 14 C 5.261170 7.182767 7.661813 7.625321 7.545014 15 C 4.658592 7.553917 7.856223 7.995399 8.076594 16 H 6.275504 7.871200 8.438751 8.212896 8.217332 17 H 5.449220 7.422063 7.879618 7.984634 7.659305 18 H 5.039151 7.782539 8.100977 8.089459 8.401869 19 H 5.236269 8.514922 8.769750 9.010727 9.004106 11 12 13 14 15 11 C 0.000000 12 S 1.752624 0.000000 13 S 1.760540 2.974020 0.000000 14 C 2.644421 2.727895 1.817633 0.000000 15 C 2.641780 1.837235 2.689601 1.515200 0.000000 16 H 3.577747 3.706326 2.375785 1.091180 2.175957 17 H 3.049386 3.048017 2.412607 1.091025 2.166083 18 H 3.079821 2.428149 3.010846 2.164266 1.091673 19 H 3.572435 2.409796 3.667663 2.161594 1.092285 16 17 18 19 16 H 0.000000 17 H 1.781774 0.000000 18 H 2.438952 3.066484 0.000000 19 H 2.646710 2.432364 1.775361 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3651293 0.4972229 0.3690654 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 879.3125499025 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 879.3040193429 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.43655482 A.U. after 14 cycles Convg = 0.6039D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002063862 0.014582827 -0.000306326 2 8 0.000488461 -0.008104499 0.000265959 3 7 0.000771206 -0.003072351 -0.000009102 4 6 -0.000079466 -0.001901017 0.000003363 5 6 -0.002952924 -0.004226083 0.000101269 6 8 0.003549369 -0.001295597 0.000083395 7 6 -0.000661042 0.003424773 -0.000128553 8 1 0.006278732 -0.000070375 -0.000002521 9 1 -0.003954485 0.000792552 -0.000238494 10 1 -0.003907283 0.000782918 0.000102803 11 6 -0.000397732 -0.001069192 0.000210953 12 16 0.000726134 -0.000540307 0.000221152 13 16 -0.000330990 -0.001035292 0.000202957 14 6 0.000042365 -0.000068509 0.000023583 15 6 0.000689163 0.000149725 -0.000075126 16 1 -0.000849504 0.000621676 -0.000022882 17 1 0.000365363 -0.000240187 -0.000028774 18 1 0.000816584 0.000166018 -0.000073137 19 1 0.001469913 0.001102920 -0.000330521 ------------------------------------------------------------------- Cartesian Forces: Max 0.014582827 RMS 0.002749127 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.585048 -0.592011 0.014868 2 8 0 2.501755 1.653487 -0.007447 3 7 0 1.406695 -0.638625 -0.000642 4 6 0 0.509698 0.428715 0.000203 5 6 0 1.249226 1.790884 -0.027572 6 8 0 0.519978 2.776104 -0.074741 7 6 0 4.010194 -0.848601 0.029786 8 1 0 4.406024 0.168180 0.008559 9 1 0 4.345013 -1.355000 0.939058 10 1 0 4.355351 -1.397065 -0.850752 11 6 0 -0.821624 0.203582 0.017777 12 16 0 -2.022847 1.480033 0.008010 13 16 0 -1.454579 -1.438464 0.067014 14 6 0 -3.161548 -0.972872 -0.349145 15 6 0 -3.441748 0.355946 0.322808 16 1 0 -3.806793 -1.768630 0.026464 17 1 0 -3.266314 -0.900675 -1.432731 18 1 0 -3.574373 0.233727 1.399486 19 1 0 -4.339155 0.821285 -0.091004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.247153 0.000000 3 N 1.179376 2.540271 0.000000 4 C 2.312828 2.338464 1.394209 0.000000 5 C 2.732107 1.260203 2.434756 1.550219 0.000000 6 O 3.951803 2.278648 3.528759 2.348608 1.226657 7 C 1.448138 2.921852 2.612130 3.726376 3.820094 8 H 1.973293 2.415085 3.105961 3.905035 3.549626 9 H 2.129261 3.653007 3.167008 4.332750 4.518280 10 H 2.128704 3.667812 3.161090 4.341272 4.526440 11 C 3.498341 3.625976 2.382238 1.350338 2.609599 12 S 5.052337 4.527951 4.031196 2.742100 3.286998 13 S 4.127686 5.021781 2.971735 2.710942 4.212861 14 C 5.770696 6.252001 4.593694 3.945192 5.215045 15 C 6.108659 6.092446 4.959959 3.965262 4.918034 16 H 6.499246 7.177033 5.334614 4.843667 6.183558 17 H 6.035665 6.467286 4.894544 4.251923 5.441421 18 H 6.366904 6.396444 5.247132 4.321533 5.265770 19 H 7.067758 6.891849 5.929106 4.865574 5.672226 6 7 8 9 10 6 O 0.000000 7 C 5.032994 0.000000 8 H 4.680765 1.091319 0.000000 9 H 5.720551 1.093306 1.785953 0.000000 10 H 5.720806 1.093295 1.786330 1.790334 0.000000 11 C 2.902814 4.945068 5.227776 5.474676 5.487940 12 S 2.855277 6.466884 6.561352 7.032346 7.049579 13 S 4.656346 5.496642 6.077121 5.865381 5.882117 14 C 5.261536 7.182821 7.661469 7.625873 7.545550 15 C 4.659451 7.554352 7.856306 7.996296 8.077441 16 H 6.275811 7.870944 8.438123 8.213151 8.217552 17 H 5.449665 7.422212 7.879374 7.985242 7.659953 18 H 5.039914 7.782876 8.100969 8.090285 8.402593 19 H 5.237629 8.515559 8.770098 9.011771 9.005150 11 12 13 14 15 11 C 0.000000 12 S 1.752814 0.000000 13 S 1.760504 2.973892 0.000000 14 C 2.644602 2.727810 1.817611 0.000000 15 C 2.642217 1.837376 2.689643 1.515187 0.000000 16 H 3.577839 3.706294 2.375619 1.091171 2.175983 17 H 3.049568 3.047903 2.412641 1.091030 2.166054 18 H 3.080203 2.428315 3.010852 2.164259 1.091679 19 H 3.573012 2.410195 3.667726 2.161573 1.092301 16 17 18 19 16 H 0.000000 17 H 1.781773 0.000000 18 H 2.438984 3.066467 0.000000 19 H 2.646671 2.432358 1.775297 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3654134 0.4971574 0.3690497 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 879.3120350100 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 879.3035048923 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.43656299 A.U. after 11 cycles Convg = 0.2972D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031226 0.014537269 -0.000285583 2 8 -0.000026770 -0.008018882 0.000260014 3 7 -0.001180033 -0.003036987 -0.000035027 4 6 -0.000360812 -0.001923442 0.000005764 5 6 -0.002039031 -0.004576155 0.000122220 6 8 0.003309255 -0.001020552 0.000069218 7 6 -0.000862983 0.003415043 -0.000125452 8 1 0.006373456 0.000102013 -0.000005848 9 1 -0.004023233 0.000779853 -0.000204976 10 1 -0.003978593 0.000768335 0.000069202 11 6 -0.000300578 -0.001126456 0.000216266 12 16 0.000773591 -0.000562347 0.000228065 13 16 -0.000335350 -0.001073649 0.000202860 14 6 0.000046801 -0.000080056 0.000017212 15 6 0.000735232 0.000139300 -0.000066981 16 1 -0.000864509 0.000622824 -0.000022133 17 1 0.000369242 -0.000242767 -0.000026020 18 1 0.000831191 0.000171373 -0.000074711 19 1 0.001501897 0.001125283 -0.000344091 ------------------------------------------------------------------- Cartesian Forces: Max 0.014537269 RMS 0.002726122 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000004383 Magnitude of corrector gradient = 0.0205295491 Magnitude of analytic gradient = 0.0205817693 Magnitude of difference = 0.0002925146 Angle between gradients (degrees)= 0.8022 Pt 18 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.585034 -0.591833 0.014916 2 8 0 2.501971 1.653006 -0.007502 3 7 0 1.406766 -0.638751 -0.000602 4 6 0 0.509792 0.428734 0.000162 5 6 0 1.249286 1.790704 -0.027585 6 8 0 0.520407 2.776128 -0.074687 7 6 0 4.010198 -0.848668 0.029800 8 1 0 4.405742 0.168098 0.008564 9 1 0 4.345428 -1.354909 0.938991 10 1 0 4.355734 -1.396973 -0.850673 11 6 0 -0.821621 0.203884 0.017685 12 16 0 -2.023176 1.480195 0.007893 13 16 0 -1.454561 -1.438134 0.066989 14 6 0 -3.161587 -0.972796 -0.349145 15 6 0 -3.442063 0.355947 0.322823 16 1 0 -3.806583 -1.768744 0.026472 17 1 0 -3.266433 -0.900585 -1.432725 18 1 0 -3.574635 0.233700 1.399507 19 1 0 -4.339698 0.820996 -0.090881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.246487 0.000000 3 N 1.179304 2.540013 0.000000 4 C 2.312662 2.338306 1.394305 0.000000 5 C 2.731760 1.260391 2.434703 1.550026 0.000000 6 O 3.951440 2.278709 3.528813 2.348611 1.226598 7 C 1.448198 2.921388 2.612058 3.726322 3.819976 8 H 1.972945 2.414446 3.105631 3.904667 3.549278 9 H 2.129598 3.652634 3.167247 4.333000 4.518324 10 H 2.129055 3.667389 3.161319 4.341474 4.526454 11 C 3.498353 3.625859 2.382452 1.350380 2.609349 12 S 5.052619 4.528472 4.031688 2.742546 3.287352 13 S 4.127622 5.021438 2.971662 2.710784 4.212496 14 C 5.770730 6.251995 4.593791 3.945292 5.214991 15 C 6.108927 6.092866 4.960359 3.965674 4.918339 16 H 6.499079 7.176865 5.334476 4.843625 6.183398 17 H 6.035782 6.467347 4.894724 4.252074 5.441431 18 H 6.367113 6.396815 5.247460 4.321893 5.266029 19 H 7.068182 6.892578 5.929660 4.866181 5.672837 6 7 8 9 10 6 O 0.000000 7 C 5.032763 0.000000 8 H 4.680233 1.091201 0.000000 9 H 5.720472 1.093292 1.785744 0.000000 10 H 5.720723 1.093282 1.786123 1.790188 0.000000 11 C 2.902760 4.945148 5.227493 5.475129 5.488333 12 S 2.855885 6.467278 6.561447 7.033057 7.050230 13 S 4.656240 5.496584 6.076721 5.865764 5.882460 14 C 5.261828 7.182862 7.661205 7.626309 7.545964 15 C 4.660092 7.554677 7.856340 7.996981 8.078085 16 H 6.276061 7.870745 8.437652 8.213358 8.217727 17 H 5.450013 7.422333 7.879192 7.985729 7.660458 18 H 5.040492 7.783143 8.100953 8.090931 8.403164 19 H 5.238648 8.516050 8.770341 9.012581 9.005955 11 12 13 14 15 11 C 0.000000 12 S 1.752941 0.000000 13 S 1.760473 2.973795 0.000000 14 C 2.644727 2.727750 1.817593 0.000000 15 C 2.642526 1.837485 2.689673 1.515178 0.000000 16 H 3.577896 3.706278 2.375490 1.091166 2.176008 17 H 3.049696 3.047816 2.412671 1.091033 2.166026 18 H 3.080488 2.428449 3.010872 2.164261 1.091682 19 H 3.573441 2.410513 3.667779 2.161558 1.092324 16 17 18 19 16 H 0.000000 17 H 1.781774 0.000000 18 H 2.439018 3.066453 0.000000 19 H 2.646646 2.432342 1.775245 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3655845 0.4971072 0.3690344 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 879.3034672922 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 879.2949375808 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.43656398 A.U. after 9 cycles Convg = 0.9103D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000292919 0.014539432 -0.000285819 2 8 -0.000130060 -0.008009351 0.000260457 3 7 -0.001488249 -0.003023979 -0.000040009 4 6 -0.000418535 -0.001926094 0.000006737 5 6 -0.001856193 -0.004625713 0.000124999 6 8 0.003283452 -0.000990573 0.000066512 7 6 -0.000866879 0.003415207 -0.000123595 8 1 0.006432215 0.000175633 -0.000007182 9 1 -0.004063689 0.000773986 -0.000184994 10 1 -0.004020888 0.000761884 0.000049774 11 6 -0.000314291 -0.001152573 0.000221005 12 16 0.000805234 -0.000577760 0.000234732 13 16 -0.000338283 -0.001101624 0.000201037 14 6 0.000050526 -0.000088177 0.000016559 15 6 0.000760078 0.000135892 -0.000065907 16 1 -0.000875614 0.000624920 -0.000022264 17 1 0.000372693 -0.000245493 -0.000025064 18 1 0.000843778 0.000174660 -0.000075002 19 1 0.001531787 0.001139722 -0.000351975 ------------------------------------------------------------------- Cartesian Forces: Max 0.014539432 RMS 0.002733059 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000002138 Magnitude of corrector gradient = 0.0205173418 Magnitude of analytic gradient = 0.0206341411 Magnitude of difference = 0.0001924299 Angle between gradients (degrees)= 0.4259 Pt 18 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09976 NET REACTION COORDINATE UP TO THIS POINT = 1.77871 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.585470 -0.554618 0.014167 2 8 0 2.501682 1.632619 -0.006819 3 7 0 1.403208 -0.646486 -0.000710 4 6 0 0.508748 0.423782 0.000190 5 6 0 1.244357 1.778949 -0.027266 6 8 0 0.528737 2.773553 -0.074531 7 6 0 4.008011 -0.839869 0.029480 8 1 0 4.422270 0.168541 0.008546 9 1 0 4.334921 -1.352950 0.938529 10 1 0 4.345345 -1.395045 -0.850560 11 6 0 -0.822442 0.200856 0.018275 12 16 0 -2.021033 1.478675 0.008526 13 16 0 -1.455434 -1.441046 0.067506 14 6 0 -3.161447 -0.973045 -0.349101 15 6 0 -3.440038 0.356297 0.322648 16 1 0 -3.808877 -1.767115 0.026413 17 1 0 -3.265449 -0.901237 -1.432790 18 1 0 -3.572404 0.234155 1.399311 19 1 0 -4.335626 0.823986 -0.091813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.188941 0.000000 3 N 1.185918 2.530020 0.000000 4 C 2.295699 2.330905 1.394824 0.000000 5 C 2.691808 1.265976 2.430776 1.542190 0.000000 6 O 3.913405 2.280094 3.530838 2.351043 1.226207 7 C 1.450940 2.895435 2.612146 3.720553 3.807783 8 H 1.974038 2.415040 3.127153 3.921845 3.562840 9 H 2.133626 3.628784 3.158513 4.321673 4.504791 10 H 2.133362 3.643863 3.152579 4.330287 4.513112 11 C 3.490648 3.619444 2.381569 1.349848 2.600790 12 S 5.035294 4.525361 4.030115 2.740924 3.279363 13 S 4.137330 5.011157 2.967796 2.709266 4.203120 14 C 5.773569 6.243210 4.589564 3.942520 5.204629 15 C 6.101776 6.086180 4.956528 3.962505 4.908151 16 H 6.508300 7.168155 5.331265 4.841757 6.173543 17 H 6.037141 6.458608 4.890001 4.248961 5.431136 18 H 6.360833 6.389635 5.243311 4.318484 5.255731 19 H 7.057857 6.885485 5.924932 4.861748 5.661479 6 7 8 9 10 6 O 0.000000 7 C 5.017269 0.000000 8 H 4.685359 1.090385 0.000000 9 H 5.704503 1.093844 1.785339 0.000000 10 H 5.704904 1.093839 1.785715 1.789614 0.000000 11 C 2.907415 4.941307 5.244821 5.464392 5.477938 12 S 2.860933 6.459525 6.575151 7.020055 7.037547 13 S 4.660466 5.496553 6.094394 5.856164 5.873159 14 C 5.265913 7.180682 7.677493 7.615632 7.535348 15 C 4.663910 7.549186 7.870820 7.984412 8.065719 16 H 6.280347 7.871692 8.455700 8.205178 8.209681 17 H 5.453878 7.419247 7.894485 7.974511 7.648988 18 H 5.043820 7.777703 8.115008 8.078182 8.390886 19 H 5.240529 8.508785 8.782963 8.998836 8.992167 11 12 13 14 15 11 C 0.000000 12 S 1.752009 0.000000 13 S 1.760382 2.974584 0.000000 14 C 2.642717 2.727521 1.817434 0.000000 15 C 2.639813 1.836295 2.689646 1.515259 0.000000 16 H 3.576559 3.705652 2.376280 1.091203 2.175472 17 H 3.047701 3.047940 2.412144 1.091035 2.166434 18 H 3.077444 2.426904 3.010243 2.164061 1.091623 19 H 3.569716 2.407494 3.667596 2.161993 1.092057 16 17 18 19 16 H 0.000000 17 H 1.781666 0.000000 18 H 2.438411 3.066616 0.000000 19 H 2.646743 2.433083 1.775911 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3739482 0.4974256 0.3698173 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 880.1326316326 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 880.1241105608 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.43884496 A.U. after 14 cycles Convg = 0.6324D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002295711 0.017989095 -0.000318752 2 8 0.000811429 -0.010734289 0.000255331 3 7 0.000816089 -0.003519702 0.000033057 4 6 -0.000120489 -0.002315289 -0.000042375 5 6 -0.003463312 -0.005328657 0.000102893 6 8 0.004987912 -0.001519646 0.000165019 7 6 -0.000944438 0.004127392 -0.000137837 8 1 0.007243924 -0.000086409 0.000002286 9 1 -0.004400692 0.001067423 -0.000349471 10 1 -0.004389897 0.001059561 0.000202994 11 6 -0.000462506 -0.001033867 0.000158654 12 16 0.000572032 -0.000537780 0.000154869 13 16 -0.000361379 -0.000959834 0.000197501 14 6 0.000023555 -0.000018230 0.000030022 15 6 0.000537153 0.000168566 -0.000069712 16 1 -0.000807379 0.000617924 -0.000019572 17 1 0.000305410 -0.000190136 -0.000022597 18 1 0.000715531 0.000183435 -0.000064437 19 1 0.001232770 0.001030442 -0.000277874 ------------------------------------------------------------------- Cartesian Forces: Max 0.017989095 RMS 0.003377433 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.585040 -0.554524 0.014205 2 8 0 2.502005 1.632008 -0.006868 3 7 0 1.403764 -0.646285 -0.000670 4 6 0 0.508895 0.423799 0.000156 5 6 0 1.244111 1.778896 -0.027284 6 8 0 0.529238 2.773550 -0.074483 7 6 0 4.007952 -0.839915 0.029489 8 1 0 4.421866 0.168386 0.008552 9 1 0 4.335287 -1.352865 0.938443 10 1 0 4.345683 -1.394955 -0.850463 11 6 0 -0.822420 0.201092 0.018198 12 16 0 -2.021313 1.478790 0.008433 13 16 0 -1.455399 -1.440783 0.067476 14 6 0 -3.161472 -0.972985 -0.349098 15 6 0 -3.440299 0.356294 0.322660 16 1 0 -3.808697 -1.767214 0.026419 17 1 0 -3.265550 -0.901162 -1.432784 18 1 0 -3.572621 0.234133 1.399329 19 1 0 -4.336068 0.823741 -0.091711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.188209 0.000000 3 N 1.184929 2.529188 0.000000 4 C 2.295146 2.330731 1.394945 0.000000 5 C 2.691591 1.266606 2.430576 1.541941 0.000000 6 O 3.912833 2.280241 3.530654 2.351025 1.225809 7 C 1.451331 2.894754 2.611551 3.720382 3.807915 8 H 1.973970 2.414186 3.126134 3.921307 3.562746 9 H 2.134227 3.628223 3.158325 4.321827 4.505100 10 H 2.133973 3.643255 3.152387 4.330400 4.513392 11 C 3.490238 3.619385 2.382079 1.349935 2.600401 12 S 5.035165 4.525938 4.030779 2.741354 3.279379 13 S 4.136840 5.010849 2.968279 2.709178 4.202697 14 C 5.773171 6.243243 4.590154 3.942661 5.204380 15 C 6.101594 6.086626 4.957283 3.962916 4.908152 16 H 6.507738 7.168039 5.331695 4.841780 6.173221 17 H 6.036832 6.458705 4.890644 4.249149 5.430947 18 H 6.360608 6.390033 5.244000 4.318846 5.255703 19 H 7.057803 6.886199 5.925786 4.862310 5.661702 6 7 8 9 10 6 O 0.000000 7 C 5.016911 0.000000 8 H 4.684691 1.090153 0.000000 9 H 5.704325 1.093829 1.785048 0.000000 10 H 5.704721 1.093822 1.785426 1.789431 0.000000 11 C 2.907424 4.941288 5.244397 5.464758 5.478251 12 S 2.861571 6.459789 6.575083 7.020651 7.038093 13 S 4.660423 5.496426 6.093861 5.856480 5.873437 14 C 5.266240 7.180646 7.677087 7.616000 7.535702 15 C 4.664556 7.549392 7.870681 7.984995 8.066264 16 H 6.280638 7.871462 8.455119 8.205361 8.209837 17 H 5.454256 7.419288 7.894159 7.974927 7.649431 18 H 5.044404 7.777862 8.114826 8.078737 8.391367 19 H 5.241495 8.509120 8.782993 8.999513 8.992838 11 12 13 14 15 11 C 0.000000 12 S 1.752127 0.000000 13 S 1.760353 2.974500 0.000000 14 C 2.642825 2.727452 1.817430 0.000000 15 C 2.640090 1.836371 2.689690 1.515252 0.000000 16 H 3.576611 3.705619 2.376185 1.091198 2.175492 17 H 3.047818 3.047853 2.412180 1.091039 2.166407 18 H 3.077697 2.426998 3.010283 2.164064 1.091626 19 H 3.570083 2.407740 3.667651 2.161978 1.092068 16 17 18 19 16 H 0.000000 17 H 1.781664 0.000000 18 H 2.438443 3.066602 0.000000 19 H 2.646719 2.433059 1.775863 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3741456 0.4973882 0.3698107 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 880.1413396923 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 880.1328187851 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.43885134 A.U. after 10 cycles Convg = 0.9959D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000177380 0.018021276 -0.000296404 2 8 0.000303257 -0.010592297 0.000248154 3 7 -0.001166064 -0.003638789 0.000007974 4 6 -0.000352234 -0.002306572 -0.000040155 5 6 -0.002530837 -0.005751212 0.000127782 6 8 0.004711849 -0.001183704 0.000148564 7 6 -0.001119933 0.004111285 -0.000135416 8 1 0.007315047 0.000049037 -0.000000371 9 1 -0.004455809 0.001062202 -0.000332050 10 1 -0.004445491 0.001052594 0.000184270 11 6 -0.000373231 -0.001081879 0.000161833 12 16 0.000596332 -0.000545304 0.000157218 13 16 -0.000369176 -0.000985177 0.000197450 14 6 0.000025631 -0.000028287 0.000024390 15 6 0.000565758 0.000160076 -0.000062131 16 1 -0.000816251 0.000619447 -0.000018892 17 1 0.000309274 -0.000192798 -0.000020131 18 1 0.000725136 0.000185577 -0.000064925 19 1 0.001254124 0.001044524 -0.000287161 ------------------------------------------------------------------- Cartesian Forces: Max 0.018021276 RMS 0.003356312 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000002939 Magnitude of corrector gradient = 0.0252928219 Magnitude of analytic gradient = 0.0253395993 Magnitude of difference = 0.0003434866 Angle between gradients (degrees)= 0.7701 Pt 19 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.584993 -0.554446 0.014238 2 8 0 2.502175 1.631638 -0.006909 3 7 0 1.403873 -0.646273 -0.000642 4 6 0 0.508952 0.423837 0.000130 5 6 0 1.244123 1.778821 -0.027295 6 8 0 0.529570 2.773612 -0.074448 7 6 0 4.007913 -0.839983 0.029499 8 1 0 4.421543 0.168328 0.008556 9 1 0 4.335579 -1.352809 0.938393 10 1 0 4.345952 -1.394897 -0.850403 11 6 0 -0.822410 0.201270 0.018139 12 16 0 -2.021520 1.478877 0.008362 13 16 0 -1.455373 -1.440585 0.067448 14 6 0 -3.161490 -0.972943 -0.349096 15 6 0 -3.440494 0.356288 0.322672 16 1 0 -3.808556 -1.767297 0.026424 17 1 0 -3.265631 -0.901103 -1.432778 18 1 0 -3.572791 0.234117 1.399344 19 1 0 -4.336409 0.823547 -0.091633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.187754 0.000000 3 N 1.184778 2.528870 0.000000 4 C 2.295034 2.330616 1.394998 0.000000 5 C 2.691430 1.266797 2.430496 1.541821 0.000000 6 O 3.912620 2.280315 3.530646 2.351049 1.225731 7 C 1.451366 2.894388 2.611409 3.720326 3.807873 8 H 1.973664 2.413605 3.125699 3.920935 3.562439 9 H 2.134478 3.627932 3.158462 4.322023 4.505193 10 H 2.134230 3.642926 3.152517 4.330562 4.513462 11 C 3.490203 3.619316 2.382229 1.349957 2.600248 12 S 5.035316 4.526300 4.031087 2.741618 3.279583 13 S 4.136742 5.010616 2.968308 2.709091 4.202479 14 C 5.773147 6.243240 4.590280 3.942728 5.204344 15 C 6.101727 6.086909 4.957575 3.963171 4.908332 16 H 6.507582 7.167928 5.331683 4.841759 6.173120 17 H 6.036872 6.458751 4.890830 4.249254 5.430953 18 H 6.360712 6.390291 5.244256 4.319076 5.255860 19 H 7.058037 6.886685 5.926170 4.862686 5.662069 6 7 8 9 10 6 O 0.000000 7 C 5.016746 0.000000 8 H 4.684213 1.090055 0.000000 9 H 5.704288 1.093820 1.784893 0.000000 10 H 5.704677 1.093814 1.785272 1.789321 0.000000 11 C 2.907467 4.941291 5.244066 5.465060 5.478511 12 S 2.862037 6.460002 6.574999 7.021120 7.038520 13 S 4.660428 5.496331 6.093457 5.856738 5.873663 14 C 5.266501 7.180624 7.676771 7.616297 7.535984 15 C 4.665037 7.549555 7.870555 7.985452 8.066691 16 H 6.280873 7.871284 8.454673 8.205512 8.209964 17 H 5.454552 7.419328 7.893907 7.975267 7.649784 18 H 5.044845 7.777996 8.114678 8.079179 8.391754 19 H 5.242214 8.509390 8.783000 9.000048 8.993366 11 12 13 14 15 11 C 0.000000 12 S 1.752210 0.000000 13 S 1.760330 2.974437 0.000000 14 C 2.642903 2.727404 1.817425 0.000000 15 C 2.640291 1.836433 2.689721 1.515246 0.000000 16 H 3.576645 3.705600 2.376109 1.091195 2.175510 17 H 3.047903 3.047786 2.412209 1.091041 2.166383 18 H 3.077889 2.427076 3.010321 2.164072 1.091627 19 H 3.570360 2.407938 3.667693 2.161967 1.092082 16 17 18 19 16 H 0.000000 17 H 1.781664 0.000000 18 H 2.438474 3.066592 0.000000 19 H 2.646704 2.433034 1.775825 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3742487 0.4973582 0.3698014 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 880.1377995338 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 880.1292788582 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.43885184 A.U. after 10 cycles Convg = 0.3840D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160489 0.018036208 -0.000294616 2 8 0.000179064 -0.010556457 0.000247561 3 7 -0.001551078 -0.003667659 0.000002711 4 6 -0.000394389 -0.002307089 -0.000039390 5 6 -0.002314111 -0.005829636 0.000132404 6 8 0.004671356 -0.001134119 0.000145407 7 6 -0.001120560 0.004104363 -0.000133693 8 1 0.007366237 0.000110478 -0.000001525 9 1 -0.004486856 0.001059105 -0.000318307 10 1 -0.004477112 0.001048817 0.000170301 11 6 -0.000381082 -0.001096409 0.000164834 12 16 0.000615208 -0.000553214 0.000160546 13 16 -0.000372662 -0.001003097 0.000195992 14 6 0.000028081 -0.000034202 0.000023673 15 6 0.000581045 0.000156686 -0.000060694 16 1 -0.000823149 0.000620865 -0.000018740 17 1 0.000312379 -0.000195222 -0.000019328 18 1 0.000733459 0.000186785 -0.000064595 19 1 0.001273682 0.001053797 -0.000292541 ------------------------------------------------------------------- Cartesian Forces: Max 0.018036208 RMS 0.003361093 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000001394 Magnitude of corrector gradient = 0.0252944554 Magnitude of analytic gradient = 0.0253756968 Magnitude of difference = 0.0001628776 Angle between gradients (degrees)= 0.3193 Pt 19 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09986 NET REACTION COORDINATE UP TO THIS POINT = 1.87856 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.585000 -0.516847 0.013611 2 8 0 2.502596 1.609749 -0.006382 3 7 0 1.400891 -0.653965 -0.000637 4 6 0 0.508165 0.418993 0.000054 5 6 0 1.239153 1.766757 -0.027021 6 8 0 0.539254 2.771185 -0.074153 7 6 0 4.005626 -0.831393 0.029219 8 1 0 4.436948 0.168555 0.008552 9 1 0 4.326182 -1.350620 0.937743 10 1 0 4.336580 -1.392730 -0.850062 11 6 0 -0.823218 0.198955 0.018496 12 16 0 -2.020193 1.477706 0.008714 13 16 0 -1.456155 -1.442720 0.067859 14 6 0 -3.161426 -0.973026 -0.349046 15 6 0 -3.439242 0.356617 0.322542 16 1 0 -3.810299 -1.765987 0.026383 17 1 0 -3.264963 -0.901522 -1.432819 18 1 0 -3.571225 0.234510 1.399207 19 1 0 -4.333676 0.825783 -0.092259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.128286 0.000000 3 N 1.192106 2.517575 0.000000 4 C 2.277987 2.322864 1.395779 0.000000 5 C 2.651001 1.273329 2.426262 1.533475 0.000000 6 O 3.873491 2.282157 3.532630 2.353568 1.225134 7 C 1.455116 2.866974 2.610941 3.714371 3.795645 8 H 1.974719 2.412256 3.145515 3.936766 3.575110 9 H 2.140306 3.602863 3.150113 4.311385 4.492055 10 H 2.140359 3.618034 3.144132 4.319931 4.500424 11 C 3.482577 3.612755 2.382121 1.349569 2.591032 12 S 5.018572 4.524742 4.030872 2.741084 3.272333 13 S 4.146217 4.999479 2.964716 2.707235 4.192186 14 C 5.775901 6.234524 4.586712 3.940239 5.193766 15 C 6.095069 6.081445 4.955059 3.961050 4.898782 16 H 6.516162 7.158863 5.328586 4.839831 6.162799 17 H 6.038394 6.450267 4.886986 4.246573 5.420612 18 H 6.354802 6.384220 5.241267 4.316605 5.246107 19 H 7.048541 6.881613 5.923116 4.859776 5.652088 6 7 8 9 10 6 O 0.000000 7 C 5.000499 0.000000 8 H 4.687487 1.089202 0.000000 9 H 5.688060 1.094426 1.784253 0.000000 10 H 5.688577 1.094424 1.784630 1.788331 0.000000 11 C 2.912264 4.937557 5.260263 5.455503 5.469129 12 S 2.868924 6.453128 6.588516 7.009921 7.027480 13 S 4.664635 5.496022 6.109696 5.848128 5.865225 14 C 5.271595 7.178425 7.691968 7.606752 7.526438 15 C 4.670754 7.544764 7.884689 7.974644 8.055969 16 H 6.286068 7.871605 8.471119 8.197892 8.202385 17 H 5.459562 7.416464 7.908353 7.965346 7.639657 18 H 5.049906 7.773138 8.128290 8.068123 8.380961 19 H 5.246939 8.503231 8.795791 8.988368 8.981615 11 12 13 14 15 11 C 0.000000 12 S 1.751585 0.000000 13 S 1.760153 2.974983 0.000000 14 C 2.641182 2.726993 1.817243 0.000000 15 C 2.638349 1.835492 2.689816 1.515309 0.000000 16 H 3.575432 3.704907 2.376598 1.091224 2.175049 17 H 3.046224 3.047654 2.411787 1.091053 2.166698 18 H 3.075576 2.425841 3.009835 2.163900 1.091575 19 H 3.567702 2.405702 3.667679 2.162365 1.091874 16 17 18 19 16 H 0.000000 17 H 1.781562 0.000000 18 H 2.437989 3.066714 0.000000 19 H 2.646747 2.433687 1.776346 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3829767 0.4975545 0.3705376 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 880.9392040449 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 880.9306908743 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.44167257 A.U. after 14 cycles Convg = 0.4604D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 1.92D-10 1.67D-07 XBig12= 1.88D-01 1.57D-01. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 1.92D-10 1.67D-07 XBig12= 4.13D-02 7.17D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 1.92D-10 1.67D-07 XBig12= 1.53D-03 6.19D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 1.92D-10 1.67D-07 XBig12= 3.46D-05 9.37D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 1.92D-10 1.67D-07 XBig12= 3.69D-07 6.46D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 40 vectors produced by pass 5 Test12= 1.92D-10 1.67D-07 XBig12= 2.91D-09 4.84D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 7 vectors produced by pass 6 Test12= 1.92D-10 1.67D-07 XBig12= 1.93D-11 3.89D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 317 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002469504 0.022322113 -0.000338548 2 8 0.001186590 -0.014293521 0.000245730 3 7 0.000870004 -0.003972793 0.000080395 4 6 -0.000125577 -0.002754024 -0.000085976 5 6 -0.004055307 -0.006488927 0.000105683 6 8 0.006629479 -0.001717850 0.000246372 7 6 -0.001364674 0.004963086 -0.000150407 8 1 0.008225999 -0.000110697 0.000008165 9 1 -0.004946236 0.001377416 -0.000489893 10 1 -0.004970575 0.001373768 0.000329434 11 6 -0.000575230 -0.001053998 0.000111448 12 16 0.000413685 -0.000587925 0.000098764 13 16 -0.000400348 -0.000915158 0.000180739 14 6 0.000018147 0.000023356 0.000041966 15 6 0.000385350 0.000173376 -0.000061730 16 1 -0.000783989 0.000623503 -0.000014747 17 1 0.000262285 -0.000146338 -0.000009887 18 1 0.000647883 0.000202740 -0.000057749 19 1 0.001052017 0.000981874 -0.000239760 ------------------------------------------------------------------- Cartesian Forces: Max 0.022322113 RMS 0.004176639 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.584593 -0.516777 0.013636 2 8 0 2.502890 1.609185 -0.006419 3 7 0 1.401431 -0.653769 -0.000606 4 6 0 0.508266 0.419046 0.000034 5 6 0 1.238939 1.766891 -0.027039 6 8 0 0.539582 2.771210 -0.074126 7 6 0 4.005553 -0.831468 0.029227 8 1 0 4.436487 0.168467 0.008557 9 1 0 4.326499 -1.350585 0.937692 10 1 0 4.336879 -1.392690 -0.850000 11 6 0 -0.823214 0.199105 0.018445 12 16 0 -2.020391 1.477757 0.008658 13 16 0 -1.456128 -1.442546 0.067828 14 6 0 -3.161436 -0.972993 -0.349042 15 6 0 -3.439421 0.356601 0.322552 16 1 0 -3.810173 -1.766066 0.026388 17 1 0 -3.265028 -0.901470 -1.432810 18 1 0 -3.571365 0.234493 1.399218 19 1 0 -4.333963 0.825610 -0.092195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.127627 0.000000 3 N 1.191152 2.516785 0.000000 4 C 2.277517 2.322713 1.395949 0.000000 5 C 2.650958 1.273918 2.426251 1.533395 0.000000 6 O 3.873066 2.282425 3.532516 2.353541 1.224735 7 C 1.455472 2.866366 2.610349 3.714250 3.795891 8 H 1.974613 2.411367 3.144475 3.936214 3.574988 9 H 2.140876 3.602379 3.149918 4.311577 4.492481 10 H 2.140933 3.617513 3.143935 4.320095 4.500827 11 C 3.482192 3.612742 2.382603 1.349649 2.590848 12 S 5.018373 4.525215 4.031420 2.741359 3.272324 13 S 4.145771 4.999240 2.965214 2.707206 4.192001 14 C 5.775511 6.234551 4.587272 3.940348 5.193645 15 C 6.094831 6.081796 4.955716 3.961332 4.898794 16 H 6.515667 7.158782 5.329047 4.839868 6.162643 17 H 6.038068 6.450338 4.887576 4.246712 5.420522 18 H 6.354531 6.384525 5.241871 4.316847 5.246091 19 H 7.048378 6.882144 5.923824 4.860143 5.652212 6 7 8 9 10 6 O 0.000000 7 C 5.000293 0.000000 8 H 4.686894 1.089037 0.000000 9 H 5.688033 1.094439 1.784071 0.000000 10 H 5.688542 1.094435 1.784448 1.788218 0.000000 11 C 2.912302 4.937528 5.259799 5.455831 5.469421 12 S 2.869379 6.453289 6.588286 7.010394 7.027918 13 S 4.664628 5.495896 6.109157 5.848410 5.865477 14 C 5.271828 7.178360 7.691505 7.607064 7.526741 15 C 4.671205 7.544878 7.884409 7.975111 8.056409 16 H 6.286282 7.871407 8.470545 8.198081 8.202555 17 H 5.459823 7.416455 7.907948 7.965693 7.640023 18 H 5.050303 7.773212 8.127976 8.068564 8.381349 19 H 5.247583 8.503422 8.795612 8.988888 8.982128 11 12 13 14 15 11 C 0.000000 12 S 1.751650 0.000000 13 S 1.760124 2.974905 0.000000 14 C 2.641240 2.726923 1.817233 0.000000 15 C 2.638527 1.835529 2.689844 1.515300 0.000000 16 H 3.575456 3.704864 2.376533 1.091224 2.175059 17 H 3.046288 3.047569 2.411804 1.091055 2.166669 18 H 3.075731 2.425877 3.009864 2.163903 1.091572 19 H 3.567929 2.405844 3.667707 2.162351 1.091875 16 17 18 19 16 H 0.000000 17 H 1.781563 0.000000 18 H 2.438017 3.066699 0.000000 19 H 2.646734 2.433655 1.776314 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3831086 0.4975290 0.3705328 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 880.9473321438 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 880.9388190365 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.44167850 A.U. after 10 cycles Convg = 0.6023D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000541896 0.022407919 -0.000317200 2 8 0.000694937 -0.014101806 0.000237480 3 7 -0.000991257 -0.004115953 0.000058821 4 6 -0.000307327 -0.002754581 -0.000084121 5 6 -0.003246515 -0.007010088 0.000131351 6 8 0.006390878 -0.001379576 0.000232540 7 6 -0.001496807 0.004951412 -0.000148875 8 1 0.008297442 -0.000016213 0.000006471 9 1 -0.005000671 0.001384431 -0.000489846 10 1 -0.005025811 0.001380088 0.000327808 11 6 -0.000451634 -0.001096203 0.000113365 12 16 0.000450415 -0.000556004 0.000095734 13 16 -0.000386256 -0.000945936 0.000182681 14 6 0.000010533 0.000011517 0.000035812 15 6 0.000424580 0.000171639 -0.000056299 16 1 -0.000785180 0.000626127 -0.000016323 17 1 0.000258402 -0.000151921 -0.000012918 18 1 0.000644835 0.000202980 -0.000050963 19 1 0.001061331 0.000992170 -0.000245520 ------------------------------------------------------------------- Cartesian Forces: Max 0.022407919 RMS 0.004161323 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000001861 Magnitude of corrector gradient = 0.0314083262 Magnitude of analytic gradient = 0.0314173028 Magnitude of difference = 0.0001528833 Angle between gradients (degrees)= 0.2784 Pt 20 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.584502 -0.516769 0.013662 2 8 0 2.503016 1.608674 -0.006453 3 7 0 1.401658 -0.653495 -0.000583 4 6 0 0.508325 0.419106 0.000020 5 6 0 1.238865 1.766926 -0.027051 6 8 0 0.539831 2.771273 -0.074103 7 6 0 4.005466 -0.831545 0.029235 8 1 0 4.436072 0.168400 0.008560 9 1 0 4.326753 -1.350547 0.937640 10 1 0 4.337115 -1.392648 -0.849938 11 6 0 -0.823184 0.199212 0.018404 12 16 0 -2.020515 1.477821 0.008611 13 16 0 -1.456081 -1.442416 0.067798 14 6 0 -3.161444 -0.972969 -0.349040 15 6 0 -3.439545 0.356593 0.322562 16 1 0 -3.810064 -1.766131 0.026391 17 1 0 -3.265089 -0.901432 -1.432807 18 1 0 -3.571487 0.234481 1.399232 19 1 0 -4.334195 0.825468 -0.092142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.127100 0.000000 3 N 1.190805 2.516035 0.000000 4 C 2.277402 2.322479 1.395892 0.000000 5 C 2.650974 1.274185 2.426034 1.533311 0.000000 6 O 3.872932 2.282610 3.532306 2.353546 1.224571 7 C 1.455495 2.865886 2.610059 3.714159 3.795959 8 H 1.974283 2.410668 3.143765 3.935749 3.574729 9 H 2.141111 3.601988 3.149971 4.311750 4.492696 10 H 2.141173 3.617088 3.143988 4.320245 4.501023 11 C 3.482094 3.612590 2.382728 1.349669 2.590722 12 S 5.018426 4.525449 4.031608 2.741530 3.272371 13 S 4.145608 4.998911 2.965425 2.707166 4.191850 14 C 5.775428 6.234449 4.587525 3.940421 5.193594 15 C 6.094860 6.081940 4.956001 3.961517 4.898856 16 H 6.515485 7.158587 5.329234 4.839880 6.162551 17 H 6.038042 6.450283 4.887869 4.246818 5.420506 18 H 6.354556 6.384665 5.242152 4.317030 5.246156 19 H 7.048487 6.882457 5.924165 4.860414 5.652396 6 7 8 9 10 6 O 0.000000 7 C 5.000161 0.000000 8 H 4.686414 1.088917 0.000000 9 H 5.688040 1.094434 1.783911 0.000000 10 H 5.688544 1.094428 1.784288 1.788104 0.000000 11 C 2.912365 4.937453 5.259355 5.456060 5.469618 12 S 2.869710 6.453375 6.588027 7.010747 7.028241 13 S 4.664652 5.495739 6.108658 5.848609 5.865649 14 C 5.272038 7.178279 7.691089 7.607312 7.526979 15 C 4.671558 7.544926 7.884121 7.975464 8.056739 16 H 6.286472 7.871212 8.470035 8.198224 8.202681 17 H 5.460060 7.416429 7.907589 7.965976 7.640323 18 H 5.050640 7.773256 8.127689 8.068926 8.381665 19 H 5.248106 8.503551 8.795423 8.989300 8.982534 11 12 13 14 15 11 C 0.000000 12 S 1.751725 0.000000 13 S 1.760097 2.974874 0.000000 14 C 2.641303 2.726904 1.817250 0.000000 15 C 2.638679 1.835582 2.689883 1.515297 0.000000 16 H 3.575485 3.704865 2.376498 1.091221 2.175077 17 H 3.046363 3.047539 2.411844 1.091059 2.166652 18 H 3.075890 2.425950 3.009924 2.163914 1.091576 19 H 3.568139 2.405999 3.667755 2.162341 1.091889 16 17 18 19 16 H 0.000000 17 H 1.781561 0.000000 18 H 2.438044 3.066696 0.000000 19 H 2.646725 2.433630 1.776285 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3832137 0.4975144 0.3705321 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 880.9553081845 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 880.9467952730 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.44167889 A.U. after 9 cycles Convg = 0.4264D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073425 0.022474410 -0.000312040 2 8 0.000517359 -0.013953426 0.000234311 3 7 -0.001667406 -0.004286318 0.000051197 4 6 -0.000391402 -0.002725148 -0.000083295 5 6 -0.002885925 -0.007239847 0.000141956 6 8 0.006313060 -0.001233495 0.000226124 7 6 -0.001498517 0.004923088 -0.000146518 8 1 0.008355035 0.000059731 0.000005041 9 1 -0.005031195 0.001383382 -0.000478535 10 1 -0.005056418 0.001378037 0.000315492 11 6 -0.000445609 -0.001104872 0.000115063 12 16 0.000458561 -0.000570153 0.000098556 13 16 -0.000395187 -0.000959152 0.000180315 14 6 0.000018364 0.000007359 0.000034083 15 6 0.000434089 0.000171110 -0.000053811 16 1 -0.000790095 0.000626897 -0.000015094 17 1 0.000261765 -0.000153967 -0.000010839 18 1 0.000652427 0.000204087 -0.000052943 19 1 0.001077668 0.000998279 -0.000249064 ------------------------------------------------------------------- Cartesian Forces: Max 0.022474410 RMS 0.004166701 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000001160 Magnitude of corrector gradient = 0.0313432023 Magnitude of analytic gradient = 0.0314579058 Magnitude of difference = 0.0002155831 Angle between gradients (degrees)= 0.3331 Pt 20 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09988 NET REACTION COORDINATE UP TO THIS POINT = 1.97844 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.584067 -0.478948 0.013123 2 8 0 2.504009 1.585346 -0.006048 3 7 0 1.399298 -0.660819 -0.000492 4 6 0 0.507729 0.414474 -0.000118 5 6 0 1.233755 1.754919 -0.026819 6 8 0 0.550455 2.769054 -0.073724 7 6 0 4.002993 -0.823235 0.028987 8 1 0 4.450188 0.168488 0.008569 9 1 0 4.318276 -1.348247 0.936859 10 1 0 4.328599 -1.390358 -0.849431 11 6 0 -0.823963 0.197356 0.018606 12 16 0 -2.019714 1.476858 0.008789 13 16 0 -1.456744 -1.444047 0.068103 14 6 0 -3.161407 -0.972960 -0.348981 15 6 0 -3.438789 0.356886 0.322468 16 1 0 -3.811409 -1.765066 0.026366 17 1 0 -3.264640 -0.901699 -1.432826 18 1 0 -3.570368 0.234827 1.399141 19 1 0 -4.332335 0.827171 -0.092570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.065935 0.000000 3 N 1.198724 2.503133 0.000000 4 C 2.260433 2.314327 1.396837 0.000000 5 C 2.610575 1.281691 2.421547 1.524670 0.000000 6 O 3.833097 2.285196 3.534109 2.356117 1.223751 7 C 1.460184 2.837154 2.608922 3.708051 3.784002 8 H 1.975247 2.407345 3.161607 3.950135 3.586566 9 H 2.148592 3.575836 3.141913 4.301788 4.480244 10 H 2.148967 3.590993 3.135877 4.310197 4.488599 11 C 3.474491 3.605902 2.383216 1.349406 2.581138 12 S 5.001999 4.525049 4.032294 2.741661 3.265524 13 S 4.154827 4.987012 2.962284 2.705164 4.181050 14 C 5.778031 6.225711 4.584638 3.938177 5.182911 15 C 6.088440 6.077326 4.954504 3.960098 4.889700 16 H 6.523525 7.149183 5.326495 4.837980 6.151976 17 H 6.039608 6.441925 4.884867 4.244494 5.410179 18 H 6.348825 6.379382 5.240108 4.315213 5.236758 19 H 7.039442 6.878803 5.922349 4.858507 5.643262 6 7 8 9 10 6 O 0.000000 7 C 4.983483 0.000000 8 H 4.688031 1.088079 0.000000 9 H 5.671853 1.095113 1.783146 0.000000 10 H 5.672460 1.095110 1.783521 1.786816 0.000000 11 C 2.917393 4.933682 5.274240 5.447449 5.461064 12 S 2.877907 6.447002 6.600869 7.000903 7.018443 13 S 4.668960 5.495058 6.123370 5.840785 5.857896 14 C 5.277912 7.175925 7.705006 7.598676 7.518302 15 C 4.678631 7.540486 7.897467 7.965991 8.047268 16 H 6.292386 7.870955 8.484865 8.191124 8.195557 17 H 5.465943 7.413605 7.920953 7.957099 7.631279 18 H 5.056957 7.768694 8.140479 8.059189 8.372035 19 H 5.254798 8.498018 8.807770 8.979156 8.972294 11 12 13 14 15 11 C 0.000000 12 S 1.751297 0.000000 13 S 1.759848 2.975254 0.000000 14 C 2.639773 2.726365 1.817074 0.000000 15 C 2.637251 1.834803 2.690086 1.515346 0.000000 16 H 3.574352 3.704126 2.376813 1.091247 2.174674 17 H 3.044910 3.047232 2.411518 1.091080 2.166893 18 H 3.074088 2.424921 3.009599 2.163776 1.091529 19 H 3.566189 2.404284 3.667871 2.162705 1.091719 16 17 18 19 16 H 0.000000 17 H 1.781461 0.000000 18 H 2.437660 3.066790 0.000000 19 H 2.646735 2.434185 1.776701 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3921570 0.4976378 0.3712373 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 881.7459977939 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 881.7374909355 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.44513362 A.U. after 14 cycles Convg = 0.5808D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002477825 0.026708218 -0.000359328 2 8 0.001383188 -0.017831559 0.000227760 3 7 0.000820120 -0.004311503 0.000134388 4 6 -0.000209752 -0.003260967 -0.000124911 5 6 -0.004677498 -0.007942471 0.000113852 6 8 0.008490043 -0.001897349 0.000332857 7 6 -0.001866155 0.005906466 -0.000164602 8 1 0.009270529 -0.000145949 0.000015251 9 1 -0.005595468 0.001737937 -0.000675090 10 1 -0.005656489 0.001742018 0.000497426 11 6 -0.000647138 -0.001108678 0.000066694 12 16 0.000317711 -0.000615882 0.000044412 13 16 -0.000388933 -0.000916161 0.000154548 14 6 0.000011991 0.000052431 0.000053856 15 6 0.000282039 0.000185164 -0.000053256 16 1 -0.000762756 0.000638177 -0.000011419 17 1 0.000216207 -0.000116558 -0.000002434 18 1 0.000584727 0.000224325 -0.000040818 19 1 0.000905460 0.000952340 -0.000209187 ------------------------------------------------------------------- Cartesian Forces: Max 0.026708218 RMS 0.005010823 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.583722 -0.479024 0.013140 2 8 0 2.504180 1.584904 -0.006075 3 7 0 1.399826 -0.660498 -0.000469 4 6 0 0.507775 0.414492 -0.000128 5 6 0 1.233540 1.755034 -0.026832 6 8 0 0.550746 2.769038 -0.073703 7 6 0 4.002906 -0.823246 0.028992 8 1 0 4.449865 0.168420 0.008572 9 1 0 4.318452 -1.348204 0.936808 10 1 0 4.328762 -1.390310 -0.849374 11 6 0 -0.823968 0.197430 0.018574 12 16 0 -2.019818 1.476888 0.008755 13 16 0 -1.456711 -1.443951 0.068078 14 6 0 -3.161413 -0.972943 -0.348978 15 6 0 -3.438891 0.356876 0.322475 16 1 0 -3.811329 -1.765116 0.026369 17 1 0 -3.264682 -0.901670 -1.432822 18 1 0 -3.570455 0.234817 1.399150 19 1 0 -4.332507 0.827064 -0.092531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.065549 0.000000 3 N 1.197801 2.502291 0.000000 4 C 2.260111 2.314202 1.396911 0.000000 5 C 2.610671 1.282148 2.421392 1.524630 0.000000 6 O 3.832810 2.285312 3.533839 2.356087 1.223359 7 C 1.460419 2.836652 2.608328 3.707935 3.784182 8 H 1.975271 2.406726 3.160684 3.949772 3.586551 9 H 2.148936 3.575435 3.141624 4.301884 4.480554 10 H 2.149311 3.590564 3.135590 4.310275 4.488893 11 C 3.474186 3.605865 2.383625 1.349447 2.580994 12 S 5.001819 4.525312 4.032676 2.741804 3.265420 13 S 4.154420 4.986795 2.962820 2.705120 4.180904 14 C 5.777686 6.225681 4.585191 3.938224 5.182783 15 C 6.088208 6.077507 4.955050 3.960248 4.889628 16 H 6.523103 7.149080 5.327010 4.837980 6.151828 17 H 6.039310 6.441928 4.885431 4.244565 5.410072 18 H 6.348581 6.379544 5.240632 4.315348 5.236683 19 H 7.039265 6.879105 5.922918 4.858712 5.643254 6 7 8 9 10 6 O 0.000000 7 C 4.983217 0.000000 8 H 4.687549 1.087930 0.000000 9 H 5.671721 1.095117 1.782986 0.000000 10 H 5.672322 1.095112 1.783361 1.786708 0.000000 11 C 2.917451 4.933619 5.273923 5.447625 5.461216 12 S 2.878237 6.447033 6.600674 7.001149 7.018666 13 S 4.668968 5.494927 6.122984 5.840922 5.858011 14 C 5.278098 7.175843 7.704681 7.598844 7.518464 15 C 4.678962 7.540501 7.897248 7.966245 8.047503 16 H 6.292557 7.870793 8.484469 8.191217 8.195638 17 H 5.466150 7.413561 7.920666 7.957290 7.631486 18 H 5.057259 7.768695 8.140249 8.059439 8.372247 19 H 5.255262 8.498082 8.807616 8.979444 8.972577 11 12 13 14 15 11 C 0.000000 12 S 1.751333 0.000000 13 S 1.759814 2.975216 0.000000 14 C 2.639794 2.726332 1.817083 0.000000 15 C 2.637347 1.834834 2.690117 1.515342 0.000000 16 H 3.574349 3.704108 2.376786 1.091245 2.174682 17 H 3.044939 3.047190 2.411541 1.091083 2.166876 18 H 3.074179 2.424957 3.009640 2.163782 1.091529 19 H 3.566318 2.404383 3.667902 2.162696 1.091722 16 17 18 19 16 H 0.000000 17 H 1.781460 0.000000 18 H 2.437680 3.066784 0.000000 19 H 2.646727 2.434163 1.776680 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3922697 0.4976264 0.3712388 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 881.7614933299 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 881.7529864277 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.44513790 A.U. after 10 cycles Convg = 0.9667D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000790552 0.026866750 -0.000341588 2 8 0.001040366 -0.017640030 0.000221764 3 7 -0.000831513 -0.004578261 0.000115491 4 6 -0.000343464 -0.003237512 -0.000123239 5 6 -0.003948774 -0.008426710 0.000138264 6 8 0.008225132 -0.001519905 0.000315676 7 6 -0.001964982 0.005872443 -0.000163459 8 1 0.009311072 -0.000057854 0.000013549 9 1 -0.005628334 0.001739991 -0.000671447 10 1 -0.005688828 0.001743126 0.000492712 11 6 -0.000555688 -0.001145635 0.000067697 12 16 0.000315251 -0.000613157 0.000044003 13 16 -0.000401841 -0.000933696 0.000155333 14 6 0.000013552 0.000045181 0.000049228 15 6 0.000294783 0.000182032 -0.000047847 16 1 -0.000766643 0.000638784 -0.000010799 17 1 0.000218045 -0.000118106 -0.000000756 18 1 0.000588398 0.000224549 -0.000041257 19 1 0.000914018 0.000958008 -0.000213326 ------------------------------------------------------------------- Cartesian Forces: Max 0.026866750 RMS 0.005002185 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000001561 Magnitude of corrector gradient = 0.0377338076 Magnitude of analytic gradient = 0.0377656649 Magnitude of difference = 0.0001646022 Angle between gradients (degrees)= 0.2451 Pt 21 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 2.07839 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.582906 -0.441342 0.012676 2 8 0 2.505584 1.560122 -0.005787 3 7 0 1.398269 -0.666996 -0.000299 4 6 0 0.507271 0.410018 -0.000307 5 6 0 1.228275 1.743103 -0.026638 6 8 0 0.562374 2.767043 -0.073254 7 6 0 4.000168 -0.815093 0.028770 8 1 0 4.462747 0.168403 0.008592 9 1 0 4.310667 -1.345749 0.935864 10 1 0 4.320883 -1.387849 -0.848674 11 6 0 -0.824750 0.195875 0.018649 12 16 0 -2.019437 1.476047 0.008795 13 16 0 -1.457263 -1.445215 0.068273 14 6 0 -3.161393 -0.972876 -0.348908 15 6 0 -3.438531 0.357121 0.322416 16 1 0 -3.812351 -1.764258 0.026357 17 1 0 -3.264404 -0.901817 -1.432817 18 1 0 -3.569686 0.235126 1.399101 19 1 0 -4.331328 0.828338 -0.092808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.003041 0.000000 3 N 1.206007 2.487213 0.000000 4 C 2.243489 2.305650 1.397797 0.000000 5 C 2.570675 1.290518 2.416230 1.515802 0.000000 6 O 3.792581 2.288510 3.535063 2.358798 1.222314 7 C 1.465803 2.806531 2.606272 3.701630 3.772377 8 H 1.976261 2.401577 3.176318 3.962859 3.597601 9 H 2.157634 3.548114 3.133555 4.292430 4.468619 10 H 2.158324 3.563187 3.127466 4.300661 4.476921 11 C 3.466727 3.599012 2.384684 1.349257 2.571162 12 S 4.985775 4.525825 4.034034 2.742399 3.258866 13 S 4.163390 4.974102 2.960471 2.702958 4.169711 14 C 5.780160 6.216787 4.583188 3.936117 5.172000 15 C 6.082038 6.073503 4.954553 3.959331 4.880765 16 H 6.530667 7.139246 5.324966 4.836044 6.141034 17 H 6.040905 6.433531 4.883418 4.242468 5.399732 18 H 6.343041 6.374812 5.239534 4.313989 5.227538 19 H 7.030637 6.876514 5.922235 4.857529 5.634746 6 7 8 9 10 6 O 0.000000 7 C 4.965937 0.000000 8 H 4.687488 1.087038 0.000000 9 H 5.655358 1.095821 1.782026 0.000000 10 H 5.656041 1.095818 1.782401 1.785064 0.000000 11 C 2.922920 4.929704 5.287578 5.439705 5.453253 12 S 2.887759 6.440913 6.612764 6.992296 7.009765 13 S 4.673551 5.493829 6.136273 5.833663 5.850731 14 C 5.284830 7.173248 7.717373 7.590874 7.510421 15 C 4.687379 7.536216 7.909760 7.957774 8.038960 16 H 6.299272 7.869966 8.497809 8.184484 8.188825 17 H 5.472950 7.410652 7.932963 7.949178 7.623256 18 H 5.064814 7.764241 8.152174 8.050696 8.363469 19 H 5.263771 8.492907 8.819385 8.970446 8.963458 11 12 13 14 15 11 C 0.000000 12 S 1.751061 0.000000 13 S 1.759463 2.975457 0.000000 14 C 2.638367 2.725663 1.816922 0.000000 15 C 2.636310 1.834171 2.690432 1.515379 0.000000 16 H 3.573226 3.703299 2.376970 1.091263 2.174313 17 H 3.043616 3.046707 2.411289 1.091110 2.167046 18 H 3.072761 2.424068 3.009481 2.163679 1.091482 19 H 3.564902 2.403059 3.668138 2.163032 1.091578 16 17 18 19 16 H 0.000000 17 H 1.781359 0.000000 18 H 2.437386 3.066855 0.000000 19 H 2.646713 2.434623 1.777018 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4014244 0.4976931 0.3719211 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 882.5645791590 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 882.5560766657 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.44925814 A.U. after 14 cycles Convg = 0.5310D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003066235 0.031601330 -0.000396470 2 8 0.001983156 -0.022369454 0.000221068 3 7 0.001458460 -0.004442994 0.000198566 4 6 -0.000307189 -0.003774618 -0.000159023 5 6 -0.005692661 -0.008949073 0.000108319 6 8 0.010476469 -0.002242065 0.000422204 7 6 -0.002442089 0.006920558 -0.000180759 8 1 0.010258988 -0.000186996 0.000022582 9 1 -0.006258738 0.002115800 -0.000868367 10 1 -0.006355378 0.002130282 0.000673880 11 6 -0.000812900 -0.001203352 0.000024516 12 16 0.000222360 -0.000685745 -0.000004031 13 16 -0.000387128 -0.000920515 0.000121828 14 6 0.000005605 0.000078210 0.000070451 15 6 0.000169976 0.000186752 -0.000045863 16 1 -0.000753063 0.000653489 -0.000006474 17 1 0.000181717 -0.000088436 0.000009535 18 1 0.000538645 0.000246509 -0.000027074 19 1 0.000780003 0.000930318 -0.000184887 ------------------------------------------------------------------- Cartesian Forces: Max 0.031601330 RMS 0.005970525 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.582543 -0.441471 0.012688 2 8 0 2.505792 1.559533 -0.005808 3 7 0 1.398875 -0.666546 -0.000278 4 6 0 0.507287 0.410048 -0.000312 5 6 0 1.228036 1.743367 -0.026653 6 8 0 0.562590 2.766999 -0.073239 7 6 0 4.000054 -0.815111 0.028775 8 1 0 4.462387 0.168341 0.008595 9 1 0 4.310847 -1.345719 0.935817 10 1 0 4.321053 -1.387814 -0.848621 11 6 0 -0.824770 0.195927 0.018624 12 16 0 -2.019514 1.476069 0.008769 13 16 0 -1.457226 -1.445132 0.068249 14 6 0 -3.161398 -0.972865 -0.348905 15 6 0 -3.438612 0.357109 0.322422 16 1 0 -3.812282 -1.764303 0.026359 17 1 0 -3.264438 -0.901794 -1.432813 18 1 0 -3.569757 0.235117 1.399109 19 1 0 -4.331466 0.828247 -0.092777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.002561 0.000000 3 N 1.204947 2.486106 0.000000 4 C 2.243199 2.305509 1.397850 0.000000 5 C 2.570944 1.291080 2.416105 1.515888 0.000000 6 O 3.792343 2.288788 3.534674 2.358727 1.221806 7 C 1.466016 2.805878 2.605580 3.701524 3.772660 8 H 1.976284 2.400809 3.175251 3.962489 3.597634 9 H 2.157978 3.547587 3.133231 4.292567 4.469063 10 H 2.158665 3.562634 3.127145 4.300785 4.477352 11 C 3.466424 3.598981 2.385124 1.349289 2.571116 12 S 4.985569 4.526099 4.034385 2.742481 3.258724 13 S 4.162950 4.973832 2.961116 2.702906 4.169673 14 C 5.779791 6.216735 4.583826 3.936142 5.171934 15 C 6.081774 6.073673 4.955128 3.959429 4.880694 16 H 6.530227 7.139116 5.325593 4.836030 6.140958 17 H 6.040576 6.433509 4.884055 4.242511 5.399675 18 H 6.342769 6.374964 5.240094 4.314077 5.227470 19 H 7.030421 6.876804 5.922818 4.857671 5.634704 6 7 8 9 10 6 O 0.000000 7 C 4.965689 0.000000 8 H 4.687017 1.086893 0.000000 9 H 5.655270 1.095839 1.781877 0.000000 10 H 5.655946 1.095834 1.782250 1.784964 0.000000 11 C 2.922947 4.929628 5.287238 5.439897 5.453425 12 S 2.887990 6.440893 6.612502 6.992523 7.009973 13 S 4.673513 5.493668 6.135851 5.833801 5.850850 14 C 5.284947 7.173139 7.717011 7.591046 7.510591 15 C 4.687616 7.536185 7.909482 7.958015 8.039185 16 H 6.299375 7.869788 8.497386 8.184593 8.188924 17 H 5.473083 7.410574 7.932633 7.949367 7.623462 18 H 5.065030 7.764202 8.151890 8.050938 8.363676 19 H 5.264117 8.492916 8.819161 8.970714 8.963722 11 12 13 14 15 11 C 0.000000 12 S 1.751078 0.000000 13 S 1.759414 2.975419 0.000000 14 C 2.638368 2.725639 1.816936 0.000000 15 C 2.636369 1.834200 2.690459 1.515374 0.000000 16 H 3.573204 3.703287 2.376955 1.091259 2.174321 17 H 3.043623 3.046675 2.411311 1.091112 2.167031 18 H 3.072821 2.424100 3.009520 2.163685 1.091484 19 H 3.564990 2.403146 3.668165 2.163022 1.091581 16 17 18 19 16 H 0.000000 17 H 1.781358 0.000000 18 H 2.437404 3.066850 0.000000 19 H 2.646707 2.434602 1.777000 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4015510 0.4976848 0.3719252 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 882.5852145098 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 882.5767119820 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.44926446 A.U. after 10 cycles Convg = 0.9570D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001274156 0.031873818 -0.000377788 2 8 0.001585204 -0.022074963 0.000212350 3 7 -0.000355512 -0.004849739 0.000179167 4 6 -0.000414074 -0.003712932 -0.000157603 5 6 -0.004859369 -0.009680466 0.000140734 6 8 0.010181800 -0.001719582 0.000400118 7 6 -0.002519788 0.006869519 -0.000179833 8 1 0.010297656 -0.000099071 0.000020923 9 1 -0.006294406 0.002122594 -0.000871638 10 1 -0.006390160 0.002136381 0.000675881 11 6 -0.000703092 -0.001244170 0.000024998 12 16 0.000206793 -0.000681171 -0.000004883 13 16 -0.000405444 -0.000943131 0.000123004 14 6 0.000009558 0.000071035 0.000065174 15 6 0.000179888 0.000186283 -0.000040100 16 1 -0.000756904 0.000653870 -0.000005557 17 1 0.000182841 -0.000089822 0.000011232 18 1 0.000541840 0.000246490 -0.000027929 19 1 0.000787324 0.000935056 -0.000188249 ------------------------------------------------------------------- Cartesian Forces: Max 0.031873818 RMS 0.005962378 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000001826 Magnitude of corrector gradient = 0.0449759538 Magnitude of analytic gradient = 0.0450149667 Magnitude of difference = 0.0002496695 Angle between gradients (degrees)= 0.3140 Pt 22 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 2.17832 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.581400 -0.403942 0.012258 2 8 0 2.507558 1.533536 -0.005580 3 7 0 1.398011 -0.672322 -0.000061 4 6 0 0.506788 0.405760 -0.000500 5 6 0 1.222604 1.731806 -0.026485 6 8 0 0.574647 2.765149 -0.072766 7 6 0 3.997098 -0.807124 0.028570 8 1 0 4.474291 0.168277 0.008620 9 1 0 4.303554 -1.343212 0.934781 10 1 0 4.313640 -1.385288 -0.847810 11 6 0 -0.825584 0.194507 0.018638 12 16 0 -2.019327 1.475282 0.008746 13 16 0 -1.457690 -1.446206 0.068373 14 6 0 -3.161384 -0.972780 -0.348827 15 6 0 -3.438445 0.357319 0.322382 16 1 0 -3.813127 -1.763566 0.026356 17 1 0 -3.264246 -0.901885 -1.432795 18 1 0 -3.569165 0.235401 1.399083 19 1 0 -4.330624 0.829288 -0.092981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.938967 0.000000 3 N 1.213502 2.469198 0.000000 4 C 2.227060 2.296735 1.398763 0.000000 5 C 2.531649 1.300329 2.410663 1.507139 0.000000 6 O 3.751989 2.292930 3.535452 2.361471 1.220569 7 C 1.472081 2.774632 2.602738 3.695159 3.761251 8 H 1.977495 2.394196 3.189072 3.974615 3.608230 9 H 2.167739 3.519312 3.125092 4.283583 4.457804 10 H 2.168736 3.534236 3.118957 4.291610 4.466022 11 C 3.459150 3.592133 2.386653 1.349150 2.561327 12 S 4.969726 4.527283 4.036146 2.743213 3.252255 13 S 4.171775 4.960597 2.959494 2.700683 4.158453 14 C 5.782173 6.207765 4.582576 3.934106 5.161206 15 C 6.075708 6.070091 4.955344 3.958720 4.871992 16 H 6.537488 7.129023 5.324235 4.834083 6.130172 17 H 6.042160 6.425103 4.882834 4.240530 5.389421 18 H 6.337309 6.370620 5.239695 4.312916 5.218479 19 H 7.021966 6.874907 5.922898 4.856797 5.626482 6 7 8 9 10 6 O 0.000000 7 C 4.948188 0.000000 8 H 4.685893 1.086056 0.000000 9 H 5.639018 1.096596 1.780877 0.000000 10 H 5.639760 1.096592 1.781248 1.783116 0.000000 11 C 2.928686 4.925608 5.299949 5.432490 5.445926 12 S 2.898120 6.434837 6.623846 6.984287 7.001644 13 S 4.678228 5.492242 6.148050 5.826937 5.843916 14 C 5.292093 7.170337 7.728733 7.583546 7.503009 15 C 4.696668 7.531902 7.921211 7.950182 8.031243 16 H 6.306477 7.868571 8.509620 8.178169 8.182396 17 H 5.480321 7.407542 7.944047 7.941774 7.615789 18 H 5.073179 7.759736 8.163031 8.042841 8.355464 19 H 5.273486 8.487848 8.830277 8.962426 8.955301 11 12 13 14 15 11 C 0.000000 12 S 1.750858 0.000000 13 S 1.758968 2.975581 0.000000 14 C 2.636959 2.724914 1.816800 0.000000 15 C 2.635491 1.833604 2.690839 1.515404 0.000000 16 H 3.572048 3.702454 2.377093 1.091272 2.173976 17 H 3.042336 3.046110 2.411107 1.091143 2.167161 18 H 3.071570 2.423291 3.009471 2.163603 1.091438 19 H 3.563806 2.402031 3.668468 2.163337 1.091450 16 17 18 19 16 H 0.000000 17 H 1.781260 0.000000 18 H 2.437164 3.066909 0.000000 19 H 2.646684 2.435000 1.777295 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4107842 0.4977236 0.3725910 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 883.4031383014 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 883.3946384161 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.45412963 A.U. after 14 cycles Convg = 0.4407D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003389323 0.036287407 -0.000434366 2 8 0.002379696 -0.026965242 0.000207557 3 7 0.001991907 -0.004331292 0.000264005 4 6 -0.000443432 -0.004306038 -0.000186729 5 6 -0.006472187 -0.010134575 0.000112939 6 8 0.012509956 -0.002487140 0.000505528 7 6 -0.003116764 0.008040675 -0.000197828 8 1 0.011242139 -0.000212830 0.000030127 9 1 -0.006973453 0.002529948 -0.001086274 10 1 -0.007105342 0.002557684 0.000872941 11 6 -0.001006208 -0.001330638 -0.000015457 12 16 0.000128841 -0.000774477 -0.000048553 13 16 -0.000384959 -0.000944881 0.000083007 14 6 -0.000001309 0.000096255 0.000087913 15 6 0.000063010 0.000184442 -0.000037890 16 1 -0.000750398 0.000670251 -0.000000864 17 1 0.000152333 -0.000065534 0.000022590 18 1 0.000502206 0.000269801 -0.000012841 19 1 0.000673289 0.000916183 -0.000165806 ------------------------------------------------------------------- Cartesian Forces: Max 0.036287407 RMS 0.006923687 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.581075 -0.404166 0.012264 2 8 0 2.507717 1.532966 -0.005595 3 7 0 1.398621 -0.671796 -0.000045 4 6 0 0.506774 0.405762 -0.000502 5 6 0 1.222407 1.732094 -0.026497 6 8 0 0.574827 2.765072 -0.072755 7 6 0 3.996970 -0.807086 0.028572 8 1 0 4.474027 0.168230 0.008622 9 1 0 4.303666 -1.343176 0.934738 10 1 0 4.313744 -1.385248 -0.847763 11 6 0 -0.825624 0.194528 0.018621 12 16 0 -2.019374 1.475290 0.008730 13 16 0 -1.457661 -1.446151 0.068353 14 6 0 -3.161390 -0.972775 -0.348824 15 6 0 -3.438501 0.357308 0.322386 16 1 0 -3.813080 -1.763598 0.026358 17 1 0 -3.264268 -0.901871 -1.432792 18 1 0 -3.569212 0.235394 1.399090 19 1 0 -4.330716 0.829225 -0.092961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.938602 0.000000 3 N 1.212425 2.468016 0.000000 4 C 2.226852 2.296603 1.398758 0.000000 5 C 2.532013 1.300812 2.410486 1.507303 0.000000 6 O 3.751843 2.293176 3.534966 2.361396 1.220058 7 C 1.472200 2.773966 2.602027 3.695039 3.761472 8 H 1.977604 2.393550 3.188078 3.974368 3.608315 9 H 2.167953 3.518785 3.124717 4.283672 4.458186 10 H 2.168943 3.533688 3.118587 4.291689 4.466393 11 C 3.458912 3.592097 2.387076 1.349174 2.561362 12 S 4.969557 4.527481 4.036427 2.743246 3.252127 13 S 4.171362 4.960325 2.960177 2.700616 4.158485 14 C 5.781834 6.207682 4.583223 3.934098 5.161190 15 C 6.075468 6.070194 4.955882 3.958763 4.871942 16 H 6.537085 7.128873 5.324900 4.834045 6.130154 17 H 6.041848 6.425040 4.883465 4.240533 5.389405 18 H 6.337062 6.370706 5.240223 4.312951 5.218431 19 H 7.021764 6.875103 5.923428 4.856869 5.626434 6 7 8 9 10 6 O 0.000000 7 C 4.947893 0.000000 8 H 4.685506 1.085920 0.000000 9 H 5.638881 1.096627 1.780748 0.000000 10 H 5.639618 1.096622 1.781118 1.783027 0.000000 11 C 2.928704 4.925520 5.299726 5.432626 5.446046 12 S 2.898285 6.434752 6.623644 6.984417 7.001760 13 S 4.678174 5.492084 6.147741 5.827016 5.843980 14 C 5.292167 7.170217 7.728470 7.583653 7.503113 15 C 4.696836 7.531824 7.921004 7.950331 8.031380 16 H 6.306537 7.868406 8.509314 8.178232 8.182452 17 H 5.480403 7.407439 7.943803 7.941887 7.615917 18 H 5.073328 7.759652 8.162819 8.042992 8.355587 19 H 5.273733 8.487794 8.830104 8.962591 8.955462 11 12 13 14 15 11 C 0.000000 12 S 1.750853 0.000000 13 S 1.758912 2.975549 0.000000 14 C 2.636933 2.724898 1.816815 0.000000 15 C 2.635507 1.833626 2.690859 1.515399 0.000000 16 H 3.572004 3.702444 2.377086 1.091267 2.173979 17 H 3.042314 3.046086 2.411121 1.091145 2.167150 18 H 3.071586 2.423312 3.009502 2.163607 1.091439 19 H 3.563840 2.402091 3.668488 2.163329 1.091451 16 17 18 19 16 H 0.000000 17 H 1.781260 0.000000 18 H 2.437178 3.066907 0.000000 19 H 2.646680 2.434985 1.777284 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4109166 0.4977189 0.3725975 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 883.4279800263 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 883.4194800656 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.45413603 A.U. after 10 cycles Convg = 0.7811D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001738377 0.036638395 -0.000417298 2 8 0.002063442 -0.026633997 0.000199546 3 7 0.000264972 -0.004847342 0.000246238 4 6 -0.000518831 -0.004199709 -0.000185396 5 6 -0.005728616 -0.010907441 0.000145348 6 8 0.012212260 -0.001930916 0.000482431 7 6 -0.003150152 0.007944508 -0.000196935 8 1 0.011262466 -0.000128291 0.000028460 9 1 -0.007001435 0.002540277 -0.001096004 10 1 -0.007132211 0.002567898 0.000881866 11 6 -0.000888387 -0.001375436 -0.000015265 12 16 0.000107911 -0.000766351 -0.000049814 13 16 -0.000406313 -0.000968181 0.000084806 14 6 0.000002488 0.000089530 0.000082344 15 6 0.000070804 0.000185024 -0.000032325 16 1 -0.000754376 0.000669606 0.000000145 17 1 0.000152553 -0.000066572 0.000024047 18 1 0.000504027 0.000269531 -0.000013828 19 1 0.000677774 0.000919469 -0.000168364 ------------------------------------------------------------------- Cartesian Forces: Max 0.036638395 RMS 0.006917713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000618 Magnitude of corrector gradient = 0.0521989108 Magnitude of analytic gradient = 0.0522275859 Magnitude of difference = 0.0002865880 Angle between gradients (degrees)= 0.3129 Pt 23 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 2.27826 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.579665 -0.366994 0.011851 2 8 0 2.509730 1.505940 -0.005409 3 7 0 1.398475 -0.676775 0.000209 4 6 0 0.506237 0.401581 -0.000689 5 6 0 1.216846 1.720870 -0.026345 6 8 0 0.587248 2.763286 -0.072268 7 6 0 3.993787 -0.799116 0.028377 8 1 0 4.485271 0.168145 0.008651 9 1 0 4.296645 -1.340585 0.933613 10 1 0 4.306587 -1.382627 -0.846851 11 6 0 -0.826503 0.193154 0.018594 12 16 0 -2.019306 1.474521 0.008668 13 16 0 -1.458066 -1.447114 0.068424 14 6 0 -3.161387 -0.972684 -0.348741 15 6 0 -3.438460 0.357489 0.322359 16 1 0 -3.813815 -1.762943 0.026360 17 1 0 -3.264130 -0.901928 -1.432764 18 1 0 -3.568733 0.235664 1.399081 19 1 0 -4.330087 0.830116 -0.093120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.874319 0.000000 3 N 1.221192 2.449319 0.000000 4 C 2.211327 2.287709 1.399622 0.000000 5 C 2.493574 1.310794 2.404662 1.498715 0.000000 6 O 3.711529 2.298113 3.535161 2.364177 1.218660 7 C 1.478765 2.741688 2.598347 3.688567 3.750297 8 H 1.979322 2.385929 3.200354 3.985886 3.618671 9 H 2.178427 3.489633 3.116292 4.274957 4.447380 10 H 2.179711 3.504360 3.110121 4.282761 4.455493 11 C 3.451926 3.585308 2.389068 1.349078 2.551708 12 S 4.953960 4.529167 4.038487 2.744022 3.245704 13 S 4.180088 4.946654 2.959376 2.698321 4.147319 14 C 5.784165 6.198630 4.582758 3.932075 5.150544 15 C 6.069524 6.066905 4.956756 3.958149 4.863361 16 H 6.544117 7.118555 5.324323 4.832054 6.119419 17 H 6.043426 6.416590 4.883031 4.238589 5.379241 18 H 6.331698 6.366624 5.240472 4.311875 5.209553 19 H 7.013470 6.873683 5.924175 4.856153 5.618396 6 7 8 9 10 6 O 0.000000 7 C 4.930045 0.000000 8 H 4.683577 1.085145 0.000000 9 H 5.622560 1.097435 1.779719 0.000000 10 H 5.623349 1.097430 1.780085 1.780988 0.000000 11 C 2.934710 4.921371 5.311842 5.425520 5.438814 12 S 2.908881 6.428616 6.634466 6.976502 6.993720 13 S 4.683008 5.490374 6.159212 5.820361 5.837218 14 C 5.299639 7.167207 7.739547 7.576412 7.495785 15 C 4.706369 7.527447 7.932199 7.942855 8.023765 16 H 6.313939 7.866868 8.520812 8.171968 8.176067 17 H 5.487973 7.404246 7.954617 7.934574 7.608555 18 H 5.081920 7.755083 8.173422 8.035259 8.347679 19 H 5.283726 8.482691 8.840763 8.954699 8.947428 11 12 13 14 15 11 C 0.000000 12 S 1.750651 0.000000 13 S 1.758361 2.975653 0.000000 14 C 2.635488 2.724133 1.816703 0.000000 15 C 2.634691 1.833074 2.691289 1.515422 0.000000 16 H 3.570772 3.701588 2.377198 1.091271 2.173647 17 H 3.040998 3.045459 2.410945 1.091178 2.167252 18 H 3.070403 2.422548 3.009535 2.163542 1.091395 19 H 3.562766 2.401110 3.668838 2.163629 1.091328 16 17 18 19 16 H 0.000000 17 H 1.781164 0.000000 18 H 2.436977 3.066960 0.000000 19 H 2.646652 2.435342 1.777553 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4202162 0.4977384 0.3732505 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 884.2727547034 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 884.2642555108 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.45970278 A.U. after 14 cycles Convg = 0.3364D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 1.92D-10 1.67D-07 XBig12= 1.65D-01 1.56D-01. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 1.92D-10 1.67D-07 XBig12= 3.24D-02 5.65D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 1.92D-10 1.67D-07 XBig12= 1.34D-03 5.93D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 1.92D-10 1.67D-07 XBig12= 3.09D-05 7.11D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 1.92D-10 1.67D-07 XBig12= 2.80D-07 5.45D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 38 vectors produced by pass 5 Test12= 1.92D-10 1.67D-07 XBig12= 2.10D-09 4.53D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 7 vectors produced by pass 6 Test12= 1.92D-10 1.67D-07 XBig12= 1.45D-11 3.75D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 315 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003614888 0.040668846 -0.000476339 2 8 0.002799964 -0.031742268 0.000196496 3 7 0.002638660 -0.003928245 0.000327462 4 6 -0.000665005 -0.004839420 -0.000206184 5 6 -0.007149819 -0.011164314 0.000118510 6 8 0.014495717 -0.002714175 0.000581314 7 6 -0.003829236 0.009175289 -0.000214703 8 1 0.012153670 -0.000222517 0.000037405 9 1 -0.007703153 0.002975829 -0.001325260 10 1 -0.007868077 0.003018866 0.001091870 11 6 -0.001240489 -0.001480471 -0.000053036 12 16 0.000018952 -0.000897629 -0.000086964 13 16 -0.000404013 -0.000971039 0.000040561 14 6 -0.000007264 0.000108208 0.000107024 15 6 -0.000055249 0.000174963 -0.000029861 16 1 -0.000758046 0.000684329 0.000005823 17 1 0.000133214 -0.000043389 0.000040156 18 1 0.000478516 0.000292925 -0.000002875 19 1 0.000576546 0.000904211 -0.000151400 ------------------------------------------------------------------- Cartesian Forces: Max 0.040668846 RMS 0.007858169 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.579391 -0.367233 0.011853 2 8 0 2.509876 1.505451 -0.005419 3 7 0 1.399020 -0.676306 0.000223 4 6 0 0.506208 0.401576 -0.000689 5 6 0 1.216698 1.721147 -0.026355 6 8 0 0.587394 2.763215 -0.072261 7 6 0 3.993667 -0.799070 0.028380 8 1 0 4.485055 0.168116 0.008653 9 1 0 4.296727 -1.340552 0.933578 10 1 0 4.306663 -1.382589 -0.846813 11 6 0 -0.826556 0.193168 0.018581 12 16 0 -2.019350 1.474514 0.008657 13 16 0 -1.458050 -1.447070 0.068407 14 6 0 -3.161390 -0.972683 -0.348737 15 6 0 -3.438509 0.357476 0.322362 16 1 0 -3.813781 -1.762970 0.026362 17 1 0 -3.264143 -0.901918 -1.432759 18 1 0 -3.568765 0.235658 1.399085 19 1 0 -4.330155 0.830067 -0.093106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.874054 0.000000 3 N 1.220220 2.448285 0.000000 4 C 2.211179 2.287629 1.399623 0.000000 5 C 2.493937 1.311210 2.404522 1.498906 0.000000 6 O 3.711446 2.298341 3.534727 2.364117 1.218211 7 C 1.478828 2.741094 2.597702 3.688464 3.750473 8 H 1.979435 2.385371 3.199489 3.985701 3.618741 9 H 2.178571 3.489167 3.115940 4.275032 4.447702 10 H 2.179846 3.503879 3.109774 4.282830 4.455807 11 C 3.451748 3.585309 2.389458 1.349098 2.551788 12 S 4.953832 4.529353 4.038731 2.744034 3.245621 13 S 4.179733 4.946440 2.959996 2.698254 4.147391 14 C 5.783871 6.198570 4.583335 3.932048 5.150563 15 C 6.069327 6.067006 4.957233 3.958168 4.863347 16 H 6.543771 7.118442 5.324924 4.832008 6.119441 17 H 6.043151 6.416542 4.883587 4.238569 5.379254 18 H 6.331485 6.366701 5.240933 4.311879 5.209531 19 H 7.013299 6.873853 5.924636 4.856187 5.618367 6 7 8 9 10 6 O 0.000000 7 C 4.929777 0.000000 8 H 4.683252 1.085034 0.000000 9 H 5.622434 1.097466 1.779616 0.000000 10 H 5.623219 1.097462 1.779981 1.780915 0.000000 11 C 2.934731 4.921298 5.311679 5.425637 5.438921 12 S 2.909022 6.428525 6.634301 6.976596 6.993805 13 S 4.682961 5.490239 6.158968 5.820423 5.837269 14 C 5.299694 7.167092 7.739333 7.576488 7.495861 15 C 4.706506 7.527367 7.932032 7.942969 8.023870 16 H 6.313986 7.866724 8.520568 8.172015 8.176108 17 H 5.488032 7.404141 7.954414 7.934652 7.608645 18 H 5.082033 7.754990 8.173241 8.035365 8.347763 19 H 5.283917 8.482621 8.840614 8.954818 8.947544 11 12 13 14 15 11 C 0.000000 12 S 1.750629 0.000000 13 S 1.758308 2.975614 0.000000 14 C 2.635448 2.724107 1.816706 0.000000 15 C 2.634687 1.833084 2.691300 1.515418 0.000000 16 H 3.570721 3.701567 2.377190 1.091268 2.173646 17 H 3.040959 3.045426 2.410946 1.091179 2.167240 18 H 3.070392 2.422548 3.009550 2.163544 1.091393 19 H 3.562769 2.401143 3.668845 2.163623 1.091325 16 17 18 19 16 H 0.000000 17 H 1.781165 0.000000 18 H 2.436988 3.066955 0.000000 19 H 2.646650 2.435329 1.777546 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4203317 0.4977331 0.3732554 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 884.2947656554 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 884.2862663817 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.45970892 A.U. after 10 cycles Convg = 0.6024D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002244333 0.041047705 -0.000461143 2 8 0.002520194 -0.031423392 0.000189308 3 7 0.001138023 -0.004442610 0.000312970 4 6 -0.000703004 -0.004718842 -0.000204985 5 6 -0.006558340 -0.011875041 0.000147256 6 8 0.014238364 -0.002230567 0.000562528 7 6 -0.003825555 0.009059016 -0.000214228 8 1 0.012170320 -0.000153224 0.000036057 9 1 -0.007725539 0.002986352 -0.001336326 10 1 -0.007889686 0.003029615 0.001102732 11 6 -0.001114409 -0.001530335 -0.000052650 12 16 0.000028386 -0.000857424 -0.000091712 13 16 -0.000403617 -0.001003864 0.000043824 14 6 -0.000017719 0.000099026 0.000100372 15 6 -0.000027738 0.000177095 -0.000025573 16 1 -0.000757493 0.000684368 0.000005005 17 1 0.000126266 -0.000047560 0.000036674 18 1 0.000469987 0.000292327 0.000002721 19 1 0.000575892 0.000907357 -0.000152831 ------------------------------------------------------------------- Cartesian Forces: Max 0.041047705 RMS 0.007853938 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000001433 Magnitude of corrector gradient = 0.0592986547 Magnitude of analytic gradient = 0.0592959334 Magnitude of difference = 0.0001506839 Angle between gradients (degrees)= 0.1456 Pt 24 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 2.37820 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.577827 -0.330609 0.011452 2 8 0 2.512045 1.477303 -0.005263 3 7 0 1.399583 -0.680226 0.000502 4 6 0 0.505555 0.397466 -0.000869 5 6 0 1.211098 1.710329 -0.026215 6 8 0 0.600102 2.761415 -0.071762 7 6 0 3.990254 -0.791046 0.028191 8 1 0 4.495804 0.168027 0.008685 9 1 0 4.289859 -1.337853 0.932362 10 1 0 4.299646 -1.379849 -0.845804 11 6 0 -0.827539 0.191787 0.018527 12 16 0 -2.019342 1.473760 0.008566 13 16 0 -1.458407 -1.447970 0.068434 14 6 0 -3.161408 -0.972597 -0.348649 15 6 0 -3.438548 0.357634 0.322343 16 1 0 -3.814441 -1.762377 0.026369 17 1 0 -3.264044 -0.901958 -1.432726 18 1 0 -3.568370 0.235917 1.399091 19 1 0 -4.329676 0.830848 -0.093234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.809185 0.000000 3 N 1.229070 2.427454 0.000000 4 C 2.196488 2.278612 1.400253 0.000000 5 C 2.456582 1.321818 2.398123 1.490652 0.000000 6 O 3.671367 2.304103 3.534018 2.366901 1.216623 7 C 1.485676 2.707698 2.593189 3.681920 3.739459 8 H 1.981737 2.376910 3.210325 3.996852 3.628941 9 H 2.189445 3.459026 3.107174 4.266522 4.437235 10 H 2.190993 3.473520 3.100979 4.274095 4.445228 11 C 3.445209 3.578538 2.391820 1.349006 2.542442 12 S 4.938595 4.531409 4.040887 2.744740 3.239277 13 S 4.188428 4.932255 2.960093 2.695845 4.136432 14 C 5.786246 6.189345 4.583669 3.929967 5.140123 15 C 6.063588 6.063871 4.958653 3.957524 4.854944 16 H 6.550670 7.107809 5.325201 4.829909 6.108887 17 H 6.044796 6.407943 4.883925 4.236578 5.369285 18 H 6.326313 6.362758 5.241748 4.310782 5.200836 19 H 7.005251 6.872757 5.925921 4.855492 5.610540 6 7 8 9 10 6 O 0.000000 7 C 4.911528 0.000000 8 H 4.680665 1.084335 0.000000 9 H 5.605940 1.098310 1.778557 0.000000 10 H 5.606766 1.098307 1.778917 1.778688 0.000000 11 C 2.940969 4.917030 5.323405 5.418732 5.431862 12 S 2.919930 6.422225 6.644702 6.968829 6.985888 13 S 4.687860 5.488267 6.169898 5.813867 5.830578 14 C 5.307398 7.163885 7.749943 7.569398 7.488681 15 C 4.716373 7.522838 7.942813 7.935683 8.016424 16 H 6.321591 7.864906 8.531527 8.165826 8.169786 17 H 5.495830 7.400772 7.964784 7.927490 7.601464 18 H 5.090944 7.750279 8.183443 8.027848 8.340019 19 H 5.294361 8.477413 8.850922 8.947150 8.939728 11 12 13 14 15 11 C 0.000000 12 S 1.750414 0.000000 13 S 1.757637 2.975692 0.000000 14 C 2.633924 2.723341 1.816632 0.000000 15 C 2.633852 1.832577 2.691771 1.515438 0.000000 16 H 3.569370 3.700714 2.377292 1.091258 2.173325 17 H 3.039568 3.044774 2.410796 1.091214 2.167324 18 H 3.069211 2.421839 3.009662 2.163497 1.091355 19 H 3.561721 2.400280 3.669242 2.163909 1.091213 16 17 18 19 16 H 0.000000 17 H 1.781072 0.000000 18 H 2.436821 3.067012 0.000000 19 H 2.646619 2.435658 1.777798 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4297251 0.4977382 0.3739002 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 885.1829358727 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 885.1744355419 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.46595183 A.U. after 13 cycles Convg = 0.9917D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003843803 0.044123169 -0.000511888 2 8 0.003080417 -0.035995085 0.000181015 3 7 0.003495364 -0.003316967 0.000388475 4 6 -0.000926314 -0.005294547 -0.000216382 5 6 -0.007751910 -0.012034441 0.000125117 6 8 0.016353731 -0.002954014 0.000652287 7 6 -0.004498485 0.010266547 -0.000229873 8 1 0.012989652 -0.000230751 0.000044537 9 1 -0.008432448 0.003444752 -0.001570195 10 1 -0.008629725 0.003505327 0.001316593 11 6 -0.001507183 -0.001665869 -0.000086681 12 16 -0.000024761 -0.000970328 -0.000126469 13 16 -0.000395278 -0.001023489 -0.000003925 14 6 -0.000042213 0.000106356 0.000121931 15 6 -0.000132252 0.000167920 -0.000023608 16 1 -0.000767084 0.000694650 0.000010688 17 1 0.000104798 -0.000032250 0.000049532 18 1 0.000441789 0.000316362 0.000015896 19 1 0.000485707 0.000892656 -0.000137050 ------------------------------------------------------------------- Cartesian Forces: Max 0.044123169 RMS 0.008664335 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.577576 -0.330933 0.011452 2 8 0 2.512132 1.476838 -0.005270 3 7 0 1.400184 -0.679720 0.000514 4 6 0 0.505496 0.397423 -0.000866 5 6 0 1.210971 1.710618 -0.026224 6 8 0 0.600251 2.761315 -0.071756 7 6 0 3.990128 -0.790948 0.028192 8 1 0 4.495668 0.167997 0.008686 9 1 0 4.289883 -1.337804 0.932324 10 1 0 4.299664 -1.379795 -0.845765 11 6 0 -0.827611 0.191781 0.018518 12 16 0 -2.019364 1.473754 0.008559 13 16 0 -1.458394 -1.447940 0.068420 14 6 0 -3.161417 -0.972598 -0.348646 15 6 0 -3.438580 0.357623 0.322345 16 1 0 -3.814420 -1.762394 0.026370 17 1 0 -3.264053 -0.901951 -1.432723 18 1 0 -3.568391 0.235915 1.399095 19 1 0 -4.329723 0.830817 -0.093225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.809033 0.000000 3 N 1.228017 2.426357 0.000000 4 C 2.196400 2.278540 1.400252 0.000000 5 C 2.457023 1.322162 2.397965 1.490912 0.000000 6 O 3.671340 2.304255 3.533531 2.366852 1.216148 7 C 1.485663 2.707111 2.592479 3.681811 3.739587 8 H 1.981922 2.376484 3.209473 3.996774 3.629068 9 H 2.189472 3.458568 3.106719 4.266549 4.437498 10 H 2.191009 3.473048 3.100529 4.274117 4.445484 11 C 3.445080 3.578522 2.392259 1.349014 2.542574 12 S 4.938498 4.531518 4.041141 2.744721 3.239194 13 S 4.188079 4.932021 2.960783 2.695743 4.136539 14 C 5.785970 6.189249 4.584309 3.929906 5.140173 15 C 6.063407 6.063905 4.959163 3.957498 4.854938 16 H 6.550338 7.107664 5.325875 4.829827 6.108939 17 H 6.044529 6.407852 4.884532 4.236518 5.369320 18 H 6.326120 6.362774 5.242247 4.310746 5.200826 19 H 7.005098 6.872849 5.926410 4.855481 5.610510 6 7 8 9 10 6 O 0.000000 7 C 4.911194 0.000000 8 H 4.680390 1.084218 0.000000 9 H 5.605741 1.098344 1.778452 0.000000 10 H 5.606563 1.098342 1.778811 1.778612 0.000000 11 C 2.940994 4.916955 5.323341 5.418801 5.431923 12 S 2.920042 6.422091 6.644595 6.968844 6.985895 13 S 4.687803 5.488137 6.169739 5.813875 5.830576 14 C 5.307440 7.163769 7.749813 7.569420 7.488703 15 C 4.716482 7.522729 7.942710 7.935722 8.016454 16 H 6.321621 7.864774 8.531371 8.165828 8.169784 17 H 5.495870 7.400657 7.964654 7.927506 7.601491 18 H 5.091034 7.750163 8.183331 8.027885 8.340037 19 H 5.294518 8.477309 8.850833 8.947193 8.939768 11 12 13 14 15 11 C 0.000000 12 S 1.750380 0.000000 13 S 1.757573 2.975663 0.000000 14 C 2.633864 2.723329 1.816640 0.000000 15 C 2.633814 1.832590 2.691780 1.515433 0.000000 16 H 3.569298 3.700702 2.377290 1.091250 2.173322 17 H 3.039507 3.044752 2.410796 1.091214 2.167314 18 H 3.069172 2.421843 3.009677 2.163500 1.091354 19 H 3.561691 2.400309 3.669250 2.163905 1.091213 16 17 18 19 16 H 0.000000 17 H 1.781072 0.000000 18 H 2.436830 3.067010 0.000000 19 H 2.646617 2.435650 1.777794 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4298443 0.4977350 0.3739065 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 885.2082620729 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 885.1997616071 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.46595821 A.U. after 9 cycles Convg = 0.8326D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002480824 0.044584426 -0.000498379 2 8 0.002902658 -0.035657773 0.000174783 3 7 0.001957189 -0.003927327 0.000374182 4 6 -0.000916254 -0.005146791 -0.000215865 5 6 -0.007197090 -0.012816322 0.000155412 6 8 0.016075749 -0.002394948 0.000629649 7 6 -0.004481683 0.010124820 -0.000229672 8 1 0.012990147 -0.000154175 0.000042993 9 1 -0.008447453 0.003455305 -0.001582191 10 1 -0.008643437 0.003516303 0.001328917 11 6 -0.001381112 -0.001717208 -0.000086744 12 16 -0.000050380 -0.000954825 -0.000128593 13 16 -0.000420562 -0.001051365 -0.000000661 14 6 -0.000039862 0.000101050 0.000116158 15 6 -0.000128092 0.000169536 -0.000018796 16 1 -0.000771489 0.000692554 0.000011694 17 1 0.000103512 -0.000032948 0.000050143 18 1 0.000441615 0.000315543 0.000015406 19 1 0.000487367 0.000894145 -0.000138438 ------------------------------------------------------------------- Cartesian Forces: Max 0.044584426 RMS 0.008662450 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000001133 Magnitude of corrector gradient = 0.0653704137 Magnitude of analytic gradient = 0.0654000618 Magnitude of difference = 0.0001362942 Angle between gradients (degrees)= 0.1166 Pt 25 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 2.47815 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.575897 -0.294817 0.011054 2 8 0 2.514456 1.447975 -0.005138 3 7 0 1.401404 -0.682980 0.000818 4 6 0 0.504758 0.393333 -0.001038 5 6 0 1.205326 1.700080 -0.026091 6 8 0 0.613263 2.759540 -0.071250 7 6 0 3.986509 -0.782816 0.028009 8 1 0 4.506078 0.167914 0.008721 9 1 0 4.283072 -1.334980 0.931028 10 1 0 4.292693 -1.376920 -0.844673 11 6 0 -0.828708 0.190381 0.018442 12 16 0 -2.019432 1.472982 0.008448 13 16 0 -1.458739 -1.448792 0.068410 14 6 0 -3.161452 -0.972520 -0.348552 15 6 0 -3.438703 0.357755 0.322333 16 1 0 -3.815033 -1.761849 0.026381 17 1 0 -3.263977 -0.901973 -1.432680 18 1 0 -3.568051 0.236168 1.399110 19 1 0 -4.329360 0.831518 -0.093332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.743950 0.000000 3 N 1.237017 2.404140 0.000000 4 C 2.182502 2.269619 1.400867 0.000000 5 C 2.420632 1.333348 2.391264 1.482906 0.000000 6 O 3.631502 2.310651 3.532323 2.369734 1.214510 7 C 1.492734 2.672914 2.587175 3.675155 3.728629 8 H 1.984874 2.367553 3.219175 4.007677 3.639190 9 H 2.200622 3.427717 3.097484 4.258107 4.427209 10 H 2.202408 3.441944 3.091272 4.265439 4.435069 11 C 3.439013 3.571952 2.395093 1.348962 2.533470 12 S 4.923634 4.533977 4.043557 2.745408 3.232929 13 S 4.196813 4.917616 2.961664 2.693245 4.125721 14 C 5.788418 6.180021 4.585362 3.927775 5.129866 15 C 6.057901 6.061016 4.961163 3.956857 4.846673 16 H 6.557164 7.096928 5.326896 4.827644 6.098500 17 H 6.046250 6.399251 4.885556 4.234475 5.359463 18 H 6.321134 6.359031 5.243618 4.309627 5.192241 19 H 6.997293 6.872089 5.928256 4.854814 5.602827 6 7 8 9 10 6 O 0.000000 7 C 4.892538 0.000000 8 H 4.677278 1.083610 0.000000 9 H 5.589021 1.099217 1.777378 0.000000 10 H 5.589874 1.099218 1.777730 1.776222 0.000000 11 C 2.947525 4.912588 5.334842 5.412008 5.424956 12 S 2.931325 6.415632 6.654734 6.961132 6.978014 13 S 4.692841 5.485972 6.180319 5.807362 5.823904 14 C 5.315416 7.160387 7.760107 7.562384 7.481575 15 C 4.726723 7.518065 7.953234 7.928535 8.009088 16 H 6.329478 7.862733 8.541966 8.159651 8.163463 17 H 5.503922 7.397118 7.974713 7.920389 7.594379 18 H 5.100270 7.745297 8.193253 8.020457 8.332341 19 H 5.305401 8.471982 8.860911 8.939631 8.932049 11 12 13 14 15 11 C 0.000000 12 S 1.750140 0.000000 13 S 1.756794 2.975691 0.000000 14 C 2.632246 2.722525 1.816570 0.000000 15 C 2.632952 1.832099 2.692275 1.515449 0.000000 16 H 3.567828 3.699815 2.377370 1.091230 2.173000 17 H 3.038014 3.044036 2.410636 1.091248 2.167375 18 H 3.067953 2.421130 3.009825 2.163463 1.091313 19 H 3.560634 2.399500 3.669664 2.164185 1.091099 16 17 18 19 16 H 0.000000 17 H 1.780985 0.000000 18 H 2.436689 3.067061 0.000000 19 H 2.646586 2.435957 1.778037 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4392495 0.4977205 0.3745344 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 886.1304677249 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 886.1219643414 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.47273312 A.U. after 13 cycles Convg = 0.9996D-08 -V/T = 2.0023 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003773803 0.046081106 -0.000538246 2 8 0.003237759 -0.039402663 0.000161818 3 7 0.004377214 -0.002323750 0.000440378 4 6 -0.001226189 -0.005765682 -0.000216198 5 6 -0.008174904 -0.012581383 0.000131012 6 8 0.017989299 -0.003187611 0.000713384 7 6 -0.005131255 0.011318204 -0.000242684 8 1 0.013722324 -0.000225291 0.000051063 9 1 -0.009153276 0.003934053 -0.001813576 10 1 -0.009380526 0.004013333 0.001539394 11 6 -0.001803440 -0.001871548 -0.000116467 12 16 -0.000070572 -0.001055393 -0.000162828 13 16 -0.000419310 -0.001077612 -0.000048158 14 6 -0.000086266 0.000096167 0.000136308 15 6 -0.000216493 0.000153332 -0.000018191 16 1 -0.000787095 0.000698757 0.000015599 17 1 0.000084728 -0.000021619 0.000061963 18 1 0.000412612 0.000338099 0.000031620 19 1 0.000399196 0.000879499 -0.000126193 ------------------------------------------------------------------- Cartesian Forces: Max 0.046081106 RMS 0.009256223 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.575715 -0.295237 0.011053 2 8 0 2.514489 1.447556 -0.005145 3 7 0 1.401980 -0.682431 0.000829 4 6 0 0.504674 0.393258 -0.001035 5 6 0 1.205225 1.700339 -0.026098 6 8 0 0.613451 2.759419 -0.071241 7 6 0 3.986381 -0.782664 0.028009 8 1 0 4.506036 0.167891 0.008723 9 1 0 4.283030 -1.334906 0.930986 10 1 0 4.292645 -1.376842 -0.844631 11 6 0 -0.828797 0.190358 0.018436 12 16 0 -2.019439 1.472975 0.008441 13 16 0 -1.458732 -1.448778 0.068398 14 6 0 -3.161465 -0.972523 -0.348550 15 6 0 -3.438726 0.357747 0.322334 16 1 0 -3.815022 -1.761859 0.026382 17 1 0 -3.263984 -0.901969 -1.432678 18 1 0 -3.568067 0.236168 1.399114 19 1 0 -4.329393 0.831498 -0.093325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.743944 0.000000 3 N 1.235993 2.403031 0.000000 4 C 2.182518 2.269564 1.400810 0.000000 5 C 2.421146 1.333608 2.391031 1.483193 0.000000 6 O 3.631553 2.310692 3.531756 2.369700 1.214036 7 C 1.492598 2.672349 2.586487 3.675040 3.728680 8 H 1.985102 2.367276 3.218427 4.007716 3.639362 9 H 2.200479 3.427270 3.096993 4.258073 4.427370 10 H 2.202252 3.441483 3.090786 4.265400 4.435223 11 C 3.438976 3.571927 2.395503 1.348959 2.533628 12 S 4.923618 4.534019 4.043753 2.745363 3.232854 13 S 4.196511 4.917382 2.962351 2.693117 4.125837 14 C 5.788200 6.179900 4.585983 3.927683 5.129927 15 C 6.057787 6.060997 4.961629 3.956795 4.846673 16 H 6.556885 7.096763 5.327563 4.827531 6.098562 17 H 6.046037 6.399130 4.886139 4.234383 5.359506 18 H 6.321009 6.359000 5.244081 4.309560 5.192239 19 H 6.997210 6.872119 5.928700 4.854768 5.602804 6 7 8 9 10 6 O 0.000000 7 C 4.892122 0.000000 8 H 4.677032 1.083498 0.000000 9 H 5.588718 1.099245 1.777274 0.000000 10 H 5.589567 1.099248 1.777624 1.776138 0.000000 11 C 2.947574 4.912514 5.334888 5.412019 5.424958 12 S 2.931449 6.415462 6.654702 6.961063 6.977936 13 S 4.692798 5.485854 6.180262 5.807310 5.823842 14 C 5.315475 7.160275 7.760074 7.562343 7.481533 15 C 4.726845 7.517937 7.953215 7.928495 8.009039 16 H 6.329523 7.862615 8.541912 8.159598 8.163405 17 H 5.503978 7.397001 7.974675 7.920338 7.594337 18 H 5.100375 7.745168 8.193228 8.020420 8.332286 19 H 5.305570 8.471856 8.860903 8.939594 8.932009 11 12 13 14 15 11 C 0.000000 12 S 1.750096 0.000000 13 S 1.756724 2.975672 0.000000 14 C 2.632169 2.722522 1.816580 0.000000 15 C 2.632889 1.832113 2.692284 1.515446 0.000000 16 H 3.567739 3.699810 2.377370 1.091220 2.172997 17 H 3.037935 3.044023 2.410635 1.091248 2.167368 18 H 3.067894 2.421138 3.009841 2.163467 1.091314 19 H 3.560580 2.399529 3.669674 2.164183 1.091101 16 17 18 19 16 H 0.000000 17 H 1.780985 0.000000 18 H 2.436697 3.067062 0.000000 19 H 2.646584 2.435953 1.778036 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4393757 0.4977180 0.3745414 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 886.1579177097 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 886.1494141801 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.47273965 A.U. after 9 cycles Convg = 0.7011D-08 -V/T = 2.0023 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002615001 0.046619111 -0.000527349 2 8 0.003135303 -0.039062220 0.000156738 3 7 0.002972583 -0.003017785 0.000428211 4 6 -0.001179829 -0.005577904 -0.000216035 5 6 -0.007681180 -0.013368167 0.000160941 6 8 0.017696994 -0.002606803 0.000689894 7 6 -0.005077171 0.011134554 -0.000242360 8 1 0.013707164 -0.000148665 0.000049457 9 1 -0.009157136 0.003941289 -0.001822892 10 1 -0.009382964 0.004021162 0.001549770 11 6 -0.001677997 -0.001926595 -0.000116581 12 16 -0.000099133 -0.001040361 -0.000164636 13 16 -0.000449026 -0.001106580 -0.000044842 14 6 -0.000082575 0.000091973 0.000130584 15 6 -0.000214592 0.000155579 -0.000013738 16 1 -0.000792528 0.000695896 0.000016961 17 1 0.000083041 -0.000022164 0.000062597 18 1 0.000412644 0.000337496 0.000030262 19 1 0.000401405 0.000880185 -0.000126979 ------------------------------------------------------------------- Cartesian Forces: Max 0.046619111 RMS 0.009256232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000209 Magnitude of corrector gradient = 0.0698602073 Magnitude of analytic gradient = 0.0698830194 Magnitude of difference = 0.0001521733 Angle between gradients (degrees)= 0.1234 Pt 26 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 2.57810 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.574008 -0.259920 0.010658 2 8 0 2.516852 1.417979 -0.005034 3 7 0 1.403930 -0.684804 0.001155 4 6 0 0.503783 0.389103 -0.001195 5 6 0 1.199566 1.690060 -0.025969 6 8 0 0.626865 2.757594 -0.070722 7 6 0 3.982555 -0.774276 0.027827 8 1 0 4.516361 0.167819 0.008760 9 1 0 4.276085 -1.331883 0.929590 10 1 0 4.285528 -1.373755 -0.843442 11 6 0 -0.830053 0.188875 0.018343 12 16 0 -2.019533 1.472185 0.008311 13 16 0 -1.459085 -1.449627 0.068356 14 6 0 -3.161534 -0.972457 -0.348451 15 6 0 -3.438903 0.357862 0.322326 16 1 0 -3.815619 -1.761343 0.026396 17 1 0 -3.263928 -0.901984 -1.432629 18 1 0 -3.567766 0.236424 1.399139 19 1 0 -4.329112 0.832149 -0.093418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.678945 0.000000 3 N 1.244869 2.379145 0.000000 4 C 2.169609 2.260763 1.401266 0.000000 5 C 2.385970 1.345253 2.383795 1.475540 0.000000 6 O 3.592127 2.317527 3.529746 2.372706 1.212278 7 C 1.499621 2.637300 2.580315 3.668263 3.717644 8 H 1.988894 2.358204 3.227112 4.018688 3.649596 9 H 2.211472 3.395610 3.087066 4.249519 4.417035 10 H 2.213463 3.409535 3.080845 4.256600 4.424747 11 C 3.433526 3.565531 2.398810 1.348922 2.524851 12 S 4.909257 4.536728 4.046326 2.745957 3.226646 13 S 4.205302 4.902716 2.964173 2.690467 4.115211 14 C 5.790778 6.170590 4.587857 3.925427 5.119784 15 C 6.052593 6.058220 4.964205 3.956060 4.838539 16 H 6.563677 7.085850 5.329472 4.825185 6.088269 17 H 6.047877 6.390436 4.887924 4.232204 5.349781 18 H 6.316298 6.355340 5.246026 4.308336 5.183768 19 H 6.989743 6.871552 5.931093 4.854036 5.595252 6 7 8 9 10 6 O 0.000000 7 C 4.872831 0.000000 8 H 4.673482 1.082985 0.000000 9 H 5.571468 1.100119 1.776166 0.000000 10 H 5.572339 1.100126 1.776509 1.773552 0.000000 11 C 2.954464 4.908049 5.346464 5.405157 5.417901 12 S 2.943118 6.408746 6.664779 6.953155 6.969839 13 S 4.698004 5.483538 6.190770 5.800669 5.817019 14 C 5.323756 7.156736 7.770322 7.555181 7.474275 15 C 4.737475 7.513089 7.963709 7.921177 8.001522 16 H 6.337657 7.860396 8.552420 8.153274 8.156926 17 H 5.512311 7.393291 7.984672 7.913071 7.587094 18 H 5.109963 7.740114 8.203108 8.012869 8.324427 19 H 5.316913 8.466352 8.870974 8.931909 8.924157 11 12 13 14 15 11 C 0.000000 12 S 1.749814 0.000000 13 S 1.755811 2.975684 0.000000 14 C 2.630406 2.721713 1.816523 0.000000 15 C 2.631931 1.831648 2.692805 1.515461 0.000000 16 H 3.566094 3.698914 2.377432 1.091183 2.172676 17 H 3.036287 3.043272 2.410463 1.091280 2.167416 18 H 3.066584 2.420442 3.010031 2.163444 1.091274 19 H 3.559453 2.398782 3.670113 2.164459 1.090992 16 17 18 19 16 H 0.000000 17 H 1.780903 0.000000 18 H 2.436581 3.067116 0.000000 19 H 2.646551 2.436251 1.778275 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4488262 0.4976855 0.3751556 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 887.1308669039 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 887.1223586034 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.47985372 A.U. after 13 cycles Convg = 0.9406D-08 -V/T = 2.0023 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003473051 0.046203817 -0.000552687 2 8 0.003309359 -0.041274758 0.000133581 3 7 0.005175604 -0.001264259 0.000484831 4 6 -0.001515828 -0.006161609 -0.000202975 5 6 -0.008375764 -0.012891786 0.000138502 6 8 0.019278068 -0.003299667 0.000759645 7 6 -0.005611104 0.012204455 -0.000251223 8 1 0.014304167 -0.000209083 0.000056637 9 1 -0.009837357 0.004428163 -0.002036230 10 1 -0.010091748 0.004525936 0.001742481 11 6 -0.002101435 -0.002097205 -0.000141934 12 16 -0.000102711 -0.001134871 -0.000197873 13 16 -0.000468788 -0.001141774 -0.000091751 14 6 -0.000144764 0.000075504 0.000147444 15 6 -0.000294628 0.000135135 -0.000012125 16 1 -0.000818178 0.000695158 0.000020533 17 1 0.000065945 -0.000014499 0.000073661 18 1 0.000383736 0.000358907 0.000045910 19 1 0.000318478 0.000862436 -0.000116426 ------------------------------------------------------------------- Cartesian Forces: Max 0.046203817 RMS 0.009547060 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.573905 -0.260434 0.010657 2 8 0 2.516856 1.417648 -0.005041 3 7 0 1.404467 -0.684251 0.001165 4 6 0 0.503683 0.388988 -0.001190 5 6 0 1.199481 1.690260 -0.025975 6 8 0 0.627112 2.757471 -0.070711 7 6 0 3.982424 -0.774065 0.027826 8 1 0 4.516413 0.167801 0.008762 9 1 0 4.275969 -1.331776 0.929538 10 1 0 4.285406 -1.373644 -0.843393 11 6 0 -0.830156 0.188833 0.018337 12 16 0 -2.019534 1.472171 0.008303 13 16 0 -1.459086 -1.449625 0.068344 14 6 0 -3.161550 -0.972463 -0.348448 15 6 0 -3.438923 0.357854 0.322327 16 1 0 -3.815619 -1.761349 0.026397 17 1 0 -3.263933 -0.901981 -1.432626 18 1 0 -3.567777 0.236426 1.399143 19 1 0 -4.329138 0.832137 -0.093414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.679124 0.000000 3 N 1.243904 2.378115 0.000000 4 C 2.169725 2.260757 1.401164 0.000000 5 C 2.386543 1.345449 2.383498 1.475825 0.000000 6 O 3.592265 2.317449 3.529149 2.372715 1.211835 7 C 1.499346 2.636774 2.579658 3.668129 3.717602 8 H 1.989153 2.358079 3.226494 4.018834 3.649812 9 H 2.211141 3.395181 3.086534 4.249403 4.417068 10 H 2.213115 3.409093 3.080317 4.256478 4.424773 11 C 3.433588 3.565532 2.399190 1.348914 2.525010 12 S 4.909338 4.536737 4.046479 2.745906 3.226577 13 S 4.205059 4.902526 2.964835 2.690315 4.115308 14 C 5.790629 6.170483 4.588443 3.925312 5.119832 15 C 6.052563 6.058187 4.964630 3.955979 4.838534 16 H 6.563460 7.085707 5.330110 4.825047 6.088315 17 H 6.047726 6.390321 4.888468 4.232085 5.349808 18 H 6.316251 6.355295 5.246447 4.308247 5.183758 19 H 6.989745 6.871555 5.931492 4.853972 5.595226 6 7 8 9 10 6 O 0.000000 7 C 4.872327 0.000000 8 H 4.673261 1.082876 0.000000 9 H 5.571050 1.100134 1.776056 0.000000 10 H 5.571917 1.100144 1.776397 1.773451 0.000000 11 C 2.954566 4.907972 5.346619 5.405095 5.417831 12 S 2.943293 6.408545 6.664832 6.952996 6.969672 13 S 4.698001 5.483435 6.190817 5.800552 5.816892 14 C 5.323862 7.156627 7.770388 7.555068 7.474161 15 C 4.737645 7.512946 7.963782 7.921056 8.001390 16 H 6.337746 7.860293 8.552467 8.153159 8.156804 17 H 5.512407 7.393170 7.984724 7.912943 7.586974 18 H 5.110111 7.739970 8.203171 8.012749 8.324289 19 H 5.317127 8.466206 8.871052 8.931787 8.924030 11 12 13 14 15 11 C 0.000000 12 S 1.749765 0.000000 13 S 1.755734 2.975668 0.000000 14 C 2.630312 2.721711 1.816530 0.000000 15 C 2.631852 1.831660 2.692813 1.515460 0.000000 16 H 3.565987 3.698905 2.377431 1.091172 2.172670 17 H 3.036188 3.043256 2.410456 1.091280 2.167410 18 H 3.066506 2.420446 3.010045 2.163448 1.091275 19 H 3.559382 2.398804 3.670123 2.164459 1.090993 16 17 18 19 16 H 0.000000 17 H 1.780904 0.000000 18 H 2.436588 3.067117 0.000000 19 H 2.646549 2.436251 1.778276 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4489527 0.4976812 0.3751616 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 887.1574279724 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 887.1489195268 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.47986024 A.U. after 9 cycles Convg = 0.5810D-08 -V/T = 2.0023 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002540864 0.046810592 -0.000544427 2 8 0.003250921 -0.040964581 0.000129708 3 7 0.003934049 -0.002008283 0.000474638 4 6 -0.001443687 -0.005942871 -0.000203157 5 6 -0.007928397 -0.013617589 0.000166419 6 8 0.018983051 -0.002744508 0.000736999 7 6 -0.005519597 0.011979103 -0.000250752 8 1 0.014274684 -0.000131386 0.000054946 9 1 -0.009829259 0.004430017 -0.002040195 10 1 -0.010081798 0.004528184 0.001748142 11 6 -0.001976999 -0.002153219 -0.000141916 12 16 -0.000129823 -0.001119385 -0.000199828 13 16 -0.000500785 -0.001172794 -0.000087920 14 6 -0.000141269 0.000072361 0.000141962 15 6 -0.000293166 0.000137311 -0.000008396 16 1 -0.000824326 0.000691425 0.000021913 17 1 0.000063654 -0.000014987 0.000074011 18 1 0.000383273 0.000358152 0.000044668 19 1 0.000320339 0.000862460 -0.000116816 ------------------------------------------------------------------- Cartesian Forces: Max 0.046810592 RMS 0.009549489 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001422 Magnitude of corrector gradient = 0.0720761603 Magnitude of analytic gradient = 0.0720970579 Magnitude of difference = 0.0002279669 Angle between gradients (degrees)= 0.1804 Pt 27 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 2.67805 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.572265 -0.226087 0.010259 2 8 0 2.519233 1.387604 -0.004953 3 7 0 1.407111 -0.685823 0.001516 4 6 0 0.502625 0.384675 -0.001335 5 6 0 1.193819 1.680123 -0.025845 6 8 0 0.641078 2.755593 -0.070172 7 6 0 3.978399 -0.765297 0.027643 8 1 0 4.526887 0.167747 0.008802 9 1 0 4.268705 -1.328470 0.928027 10 1 0 4.277954 -1.370264 -0.842097 11 6 0 -0.831595 0.187215 0.018228 12 16 0 -2.019643 1.471343 0.008150 13 16 0 -1.459475 -1.450509 0.068274 14 6 0 -3.161665 -0.972414 -0.348344 15 6 0 -3.439151 0.357952 0.322322 16 1 0 -3.816229 -1.760849 0.026414 17 1 0 -3.263892 -0.901991 -1.432570 18 1 0 -3.567505 0.236691 1.399178 19 1 0 -4.328920 0.832760 -0.093497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.614634 0.000000 3 N 1.252603 2.352861 0.000000 4 C 2.157909 2.252241 1.401453 0.000000 5 C 2.352670 1.357471 2.375699 1.468515 0.000000 6 O 3.553360 2.324460 3.526371 2.375954 1.210009 7 C 1.506076 2.601002 2.572649 3.661186 3.706323 8 H 1.993905 2.349238 3.234445 4.030118 3.660304 9 H 2.221588 3.362761 3.075733 4.240511 4.406407 10 H 2.223742 3.376351 3.069508 4.247329 4.413957 11 C 3.428869 3.559427 2.402974 1.348895 2.516549 12 S 4.895599 4.539667 4.049204 2.746411 3.220416 13 S 4.213965 4.887777 2.967578 2.687486 4.104836 14 C 5.793405 6.161185 4.591106 3.922898 5.109814 15 C 6.047777 6.055546 4.967760 3.955131 4.830504 16 H 6.570282 7.074731 5.332878 4.822504 6.078125 17 H 6.049738 6.381604 4.890972 4.229728 5.340167 18 H 6.311896 6.351737 5.248933 4.306889 5.175364 19 H 6.982713 6.871164 5.934407 4.853154 5.587777 6 7 8 9 10 6 O 0.000000 7 C 4.852211 0.000000 8 H 4.669336 1.082480 0.000000 9 H 5.552985 1.100969 1.774908 0.000000 10 H 5.553866 1.100984 1.775239 1.770642 0.000000 11 C 2.961950 4.903409 5.358526 5.397971 5.410489 12 S 2.955480 6.401519 6.675059 6.944670 6.961133 13 S 4.703486 5.481026 6.201518 5.793627 5.809760 14 C 5.332566 7.152956 7.780832 7.547601 7.466592 15 C 4.748789 7.507901 7.974474 7.913402 7.993517 16 H 6.346271 7.857949 8.563141 8.146534 8.150011 17 H 5.521127 7.389296 7.994882 7.905335 7.579405 18 H 5.120159 7.734712 8.213226 8.004867 8.316059 19 H 5.329044 8.460498 8.881331 8.923765 8.915829 11 12 13 14 15 11 C 0.000000 12 S 1.749441 0.000000 13 S 1.754672 2.975671 0.000000 14 C 2.628372 2.720892 1.816479 0.000000 15 C 2.630774 1.831215 2.693360 1.515476 0.000000 16 H 3.564135 3.697989 2.377468 1.091113 2.172342 17 H 3.034346 3.042457 2.410254 1.091309 2.167446 18 H 3.065073 2.419753 3.010272 2.163441 1.091236 19 H 3.558159 2.398100 3.670586 2.164738 1.090889 16 17 18 19 16 H 0.000000 17 H 1.780828 0.000000 18 H 2.436495 3.067177 0.000000 19 H 2.646515 2.436548 1.778519 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4584286 0.4976251 0.3757573 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 888.1819380221 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 888.1734229813 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.48704539 A.U. after 13 cycles Convg = 0.9071D-08 -V/T = 2.0023 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 1.92D-10 1.67D-07 XBig12= 1.63D-01 1.56D-01. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 1.92D-10 1.67D-07 XBig12= 2.58D-02 4.44D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 1.92D-10 1.67D-07 XBig12= 9.33D-04 4.82D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 1.92D-10 1.67D-07 XBig12= 2.00D-05 5.75D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 1.92D-10 1.67D-07 XBig12= 1.81D-07 4.96D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 36 vectors produced by pass 5 Test12= 1.92D-10 1.67D-07 XBig12= 1.25D-09 4.35D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 6 Test12= 1.92D-10 1.67D-07 XBig12= 8.36D-12 2.73D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 309 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003106633 0.043727843 -0.000543417 2 8 0.003299451 -0.040931065 0.000089492 3 7 0.005941936 -0.000123069 0.000516613 4 6 -0.001723962 -0.006499869 -0.000177635 5 6 -0.008318022 -0.012714512 0.000142859 6 8 0.020166657 -0.003362837 0.000791204 7 6 -0.005851562 0.012864327 -0.000254744 8 1 0.014693990 -0.000187582 0.000061058 9 1 -0.010464601 0.004911481 -0.002216584 10 1 -0.010741042 0.005025546 0.001904512 11 6 -0.002381674 -0.002317253 -0.000163514 12 16 -0.000148714 -0.001233982 -0.000230043 13 16 -0.000566587 -0.001209775 -0.000133201 14 6 -0.000208550 0.000046890 0.000156354 15 6 -0.000383097 0.000111227 -0.000004200 16 1 -0.000864669 0.000681936 0.000025999 17 1 0.000053539 -0.000006842 0.000088481 18 1 0.000361283 0.000377115 0.000055110 19 1 0.000242258 0.000840423 -0.000108344 ------------------------------------------------------------------- Cartesian Forces: Max 0.043727843 RMS 0.009416462 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.572203 -0.226671 0.010258 2 8 0 2.519254 1.387401 -0.004963 3 7 0 1.407594 -0.685337 0.001528 4 6 0 0.502537 0.384536 -0.001329 5 6 0 1.193732 1.680262 -0.025848 6 8 0 0.641401 2.755482 -0.070159 7 6 0 3.978275 -0.765042 0.027641 8 1 0 4.527017 0.167732 0.008803 9 1 0 4.268520 -1.328330 0.927967 10 1 0 4.277762 -1.370119 -0.842043 11 6 0 -0.831705 0.187158 0.018222 12 16 0 -2.019653 1.471313 0.008141 13 16 0 -1.459493 -1.450516 0.068262 14 6 0 -3.161682 -0.972421 -0.348340 15 6 0 -3.439178 0.357944 0.322324 16 1 0 -3.816239 -1.760851 0.026416 17 1 0 -3.263894 -0.901988 -1.432566 18 1 0 -3.567510 0.236696 1.399181 19 1 0 -4.328942 0.832755 -0.093495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.615013 0.000000 3 N 1.251705 2.352036 0.000000 4 C 2.158061 2.252310 1.401344 0.000000 5 C 2.353271 1.357650 2.375404 1.468760 0.000000 6 O 3.553548 2.324269 3.525823 2.376007 1.209600 7 C 1.505716 2.600542 2.572048 3.661027 3.706218 8 H 1.994205 2.349233 3.233973 4.030328 3.660566 9 H 2.221110 3.362363 3.075163 4.240298 4.406327 10 H 2.223245 3.375940 3.068942 4.247109 4.413869 11 C 3.428981 3.559501 2.403329 1.348904 2.516683 12 S 4.895743 4.539701 4.049347 2.746382 3.220350 13 S 4.213756 4.887695 2.968189 2.687345 4.104903 14 C 5.793287 6.161144 4.591635 3.922786 5.109829 15 C 6.047798 6.055560 4.968153 3.955069 4.830486 16 H 6.570096 7.074669 5.333459 4.822373 6.078140 17 H 6.049614 6.381548 4.891458 4.229608 5.340159 18 H 6.311886 6.351727 5.249309 4.306805 5.175327 19 H 6.982762 6.871191 5.934769 4.853101 5.587734 6 7 8 9 10 6 O 0.000000 7 C 4.851637 0.000000 8 H 4.669122 1.082377 0.000000 9 H 5.552456 1.100964 1.774791 0.000000 10 H 5.553334 1.100981 1.775120 1.770527 0.000000 11 C 2.962118 4.903334 5.358766 5.397836 5.410344 12 S 2.955745 6.401312 6.675194 6.944437 6.960890 13 S 4.703546 5.480953 6.201659 5.793458 5.809580 14 C 5.332738 7.152856 7.780976 7.547419 7.466407 15 C 4.749037 7.507765 7.974631 7.913212 7.993317 16 H 6.346428 7.857867 8.563274 8.146361 8.149831 17 H 5.521284 7.389179 7.995007 7.905134 7.579211 18 H 5.120369 7.734564 8.213360 8.004669 8.315843 19 H 5.329328 8.460348 8.881483 8.923566 8.915624 11 12 13 14 15 11 C 0.000000 12 S 1.749393 0.000000 13 S 1.754594 2.975648 0.000000 14 C 2.628266 2.720872 1.816474 0.000000 15 C 2.630695 1.831216 2.693367 1.515475 0.000000 16 H 3.564021 3.697964 2.377458 1.091104 2.172332 17 H 3.034233 3.042422 2.410234 1.091308 2.167439 18 H 3.064984 2.419738 3.010277 2.163444 1.091234 19 H 3.558081 2.398104 3.670590 2.164741 1.090886 16 17 18 19 16 H 0.000000 17 H 1.780830 0.000000 18 H 2.436502 3.067177 0.000000 19 H 2.646513 2.436549 1.778523 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4585431 0.4976166 0.3757599 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 888.2036574634 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 888.1951422785 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.48705275 A.U. after 9 cycles Convg = 0.5187D-08 -V/T = 2.0023 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002351879 0.044387751 -0.000536545 2 8 0.003212330 -0.040692578 0.000086800 3 7 0.004848863 -0.000852574 0.000508320 4 6 -0.001663023 -0.006279246 -0.000177249 5 6 -0.007887339 -0.013340181 0.000168024 6 8 0.019858925 -0.002863111 0.000771407 7 6 -0.005746657 0.012611139 -0.000254037 8 1 0.014654580 -0.000112029 0.000059389 9 1 -0.010443008 0.004903913 -0.002212091 10 1 -0.010717951 0.005018266 0.001902506 11 6 -0.002236680 -0.002377556 -0.000163105 12 16 -0.000139301 -0.001189529 -0.000235398 13 16 -0.000575808 -0.001253282 -0.000127501 14 6 -0.000223050 0.000039878 0.000149302 15 6 -0.000356671 0.000114358 -0.000001620 16 1 -0.000867476 0.000678552 0.000025439 17 1 0.000043797 -0.000010826 0.000083576 18 1 0.000350206 0.000375974 0.000060920 19 1 0.000240144 0.000841083 -0.000108137 ------------------------------------------------------------------- Cartesian Forces: Max 0.044387751 RMS 0.009419599 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000031 Magnitude of corrector gradient = 0.0711276936 Magnitude of analytic gradient = 0.0711164108 Magnitude of difference = 0.0000663312 Angle between gradients (degrees)= 0.0527 Pt 28 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.572235 -0.227220 0.010258 2 8 0 2.519229 1.387339 -0.004973 3 7 0 1.407921 -0.684973 0.001539 4 6 0 0.502455 0.384386 -0.001323 5 6 0 1.193693 1.680289 -0.025847 6 8 0 0.641722 2.755415 -0.070145 7 6 0 3.978175 -0.764788 0.027638 8 1 0 4.527222 0.167727 0.008805 9 1 0 4.268291 -1.328180 0.927907 10 1 0 4.277526 -1.369964 -0.841990 11 6 0 -0.831793 0.187083 0.018217 12 16 0 -2.019646 1.471294 0.008131 13 16 0 -1.459511 -1.450544 0.068252 14 6 0 -3.161705 -0.972430 -0.348338 15 6 0 -3.439189 0.357941 0.322325 16 1 0 -3.816256 -1.760847 0.026416 17 1 0 -3.263899 -0.901989 -1.432564 18 1 0 -3.567516 0.236703 1.399186 19 1 0 -4.328956 0.832758 -0.093493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.615501 0.000000 3 N 1.251097 2.351495 0.000000 4 C 2.158284 2.252400 1.401216 0.000000 5 C 2.353778 1.357683 2.375101 1.468937 0.000000 6 O 3.553795 2.323987 3.525404 2.376113 1.209352 7 C 1.505307 2.600238 2.571626 3.660884 3.706023 8 H 1.994482 2.349400 3.233758 4.030608 3.660801 9 H 2.220540 3.362071 3.074670 4.240033 4.406096 10 H 2.222657 3.375636 3.068450 4.246837 4.413633 11 C 3.429157 3.559564 2.403555 1.348898 2.516783 12 S 4.895950 4.539670 4.049412 2.746352 3.220307 13 S 4.213652 4.887670 2.968622 2.687214 4.104931 14 C 5.793272 6.161122 4.592006 3.922682 5.109834 15 C 6.047894 6.055537 4.968404 3.954997 4.830468 16 H 6.570015 7.074633 5.333868 4.822246 6.078136 17 H 6.049588 6.381505 4.891793 4.229495 5.340143 18 H 6.311964 6.351700 5.249559 4.306727 5.175303 19 H 6.982891 6.871175 5.935006 4.853047 5.587713 6 7 8 9 10 6 O 0.000000 7 C 4.851115 0.000000 8 H 4.668991 1.082309 0.000000 9 H 5.551924 1.100936 1.774692 0.000000 10 H 5.552798 1.100954 1.775019 1.770414 0.000000 11 C 2.962327 4.903258 5.359058 5.397631 5.410128 12 S 2.956006 6.401117 6.675385 6.944148 6.960591 13 S 4.703661 5.480907 6.201880 5.793246 5.809357 14 C 5.332943 7.152787 7.781202 7.547199 7.466183 15 C 4.749290 7.507639 7.974847 7.912963 7.993058 16 H 6.346615 7.857817 8.563488 8.146152 8.149615 17 H 5.521473 7.389090 7.995211 7.904894 7.578975 18 H 5.120598 7.734441 8.213568 8.004426 8.315583 19 H 5.329615 8.460216 8.881702 8.923317 8.915367 11 12 13 14 15 11 C 0.000000 12 S 1.749369 0.000000 13 S 1.754525 2.975652 0.000000 14 C 2.628179 2.720874 1.816481 0.000000 15 C 2.630625 1.831223 2.693380 1.515477 0.000000 16 H 3.563919 3.697956 2.377453 1.091091 2.172327 17 H 3.034136 3.042407 2.410223 1.091307 2.167437 18 H 3.064917 2.419741 3.010294 2.163452 1.091235 19 H 3.558023 2.398118 3.670605 2.164746 1.090891 16 17 18 19 16 H 0.000000 17 H 1.780831 0.000000 18 H 2.436509 3.067182 0.000000 19 H 2.646512 2.436556 1.778528 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4586166 0.4976095 0.3757605 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 888.2176590920 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 888.2091437870 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.48705344 A.U. after 9 cycles Convg = 0.4468D-08 -V/T = 2.0023 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001943921 0.044909612 -0.000533952 2 8 0.003193324 -0.040558301 0.000086488 3 7 0.004156843 -0.001407157 0.000502532 4 6 -0.001599029 -0.006096947 -0.000177120 5 6 -0.007585003 -0.013690353 0.000183015 6 8 0.019631086 -0.002553699 0.000757796 7 6 -0.005634369 0.012399465 -0.000252936 8 1 0.014603273 -0.000056170 0.000058015 9 1 -0.010413427 0.004889556 -0.002198806 10 1 -0.010686312 0.005003126 0.001891202 11 6 -0.002149644 -0.002410327 -0.000162938 12 16 -0.000151566 -0.001184235 -0.000236703 13 16 -0.000603530 -0.001277408 -0.000124341 14 6 -0.000220103 0.000039629 0.000145505 15 6 -0.000357860 0.000116118 -0.000000161 16 1 -0.000874225 0.000673634 0.000026825 17 1 0.000041351 -0.000011207 0.000083645 18 1 0.000349787 0.000375243 0.000059246 19 1 0.000243324 0.000839420 -0.000107312 ------------------------------------------------------------------- Cartesian Forces: Max 0.044909612 RMS 0.009429420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001975 Magnitude of corrector gradient = 0.0709633820 Magnitude of analytic gradient = 0.0711905610 Magnitude of difference = 0.0003497887 Angle between gradients (degrees)= 0.2144 Pt 28 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 2.77796 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.570606 -0.193601 0.009860 2 8 0 2.521639 1.357249 -0.004904 3 7 0 1.411015 -0.686171 0.001910 4 6 0 0.501321 0.379897 -0.001458 5 6 0 1.187954 1.670215 -0.025717 6 8 0 0.656205 2.753461 -0.069585 7 6 0 3.974022 -0.755682 0.027452 8 1 0 4.537945 0.167660 0.008848 9 1 0 4.260689 -1.324637 0.926311 10 1 0 4.269725 -1.366339 -0.840619 11 6 0 -0.833347 0.185351 0.018098 12 16 0 -2.019750 1.470426 0.007961 13 16 0 -1.459937 -1.451475 0.068163 14 6 0 -3.161856 -0.972395 -0.348231 15 6 0 -3.439445 0.358031 0.322324 16 1 0 -3.816894 -1.760350 0.026436 17 1 0 -3.263868 -0.901998 -1.432504 18 1 0 -3.567256 0.236978 1.399228 19 1 0 -4.328769 0.833378 -0.093573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.551693 0.000000 3 N 1.259897 2.325747 0.000000 4 C 2.147317 2.244307 1.401447 0.000000 5 C 2.320949 1.370072 2.367082 1.461840 0.000000 6 O 3.515170 2.330973 3.522203 2.379587 1.207519 7 C 1.511893 2.564164 2.564076 3.653768 3.694587 8 H 2.000233 2.341111 3.241414 4.042212 3.671690 9 H 2.230584 3.329259 3.063135 4.230725 4.395133 10 H 2.232853 3.342477 3.056911 4.237263 4.402504 11 C 3.424992 3.553844 2.407691 1.348914 2.508466 12 S 4.882660 4.542818 4.052296 2.746843 3.214097 13 S 4.222668 4.873112 2.971943 2.684269 4.094520 14 C 5.796195 6.152010 4.595179 3.920180 5.099829 15 C 6.043397 6.053101 4.971919 3.954105 4.822425 16 H 6.576863 7.063809 5.337180 4.819586 6.067948 17 H 6.051721 6.372938 4.894758 4.227032 5.330483 18 H 6.307860 6.348325 5.252417 4.305307 5.166881 19 H 6.976156 6.870982 5.938288 4.852206 5.580245 6 7 8 9 10 6 O 0.000000 7 C 4.830259 0.000000 8 H 4.664807 1.082088 0.000000 9 H 5.533082 1.101742 1.773572 0.000000 10 H 5.533965 1.101766 1.773891 1.767445 0.000000 11 C 2.970124 4.898615 5.371329 5.390187 5.402451 12 S 2.968657 6.393844 6.685848 6.935392 6.951606 13 S 4.709407 5.478476 6.212866 5.786024 5.801910 14 C 5.342025 7.149046 7.791929 7.539410 7.458286 15 C 4.760884 7.502452 7.985815 7.904949 7.984809 16 H 6.355495 7.855426 8.574430 8.139224 8.142507 17 H 5.530542 7.385116 8.005620 7.896936 7.571061 18 H 5.131054 7.729037 8.223882 7.996187 8.306973 19 H 5.342027 8.454353 8.892259 8.914930 8.906791 11 12 13 14 15 11 C 0.000000 12 S 1.749021 0.000000 13 S 1.753374 2.975654 0.000000 14 C 2.626124 2.720046 1.816433 0.000000 15 C 2.629471 1.830787 2.693948 1.515497 0.000000 16 H 3.561934 3.697023 2.377475 1.091019 2.171993 17 H 3.032162 3.041573 2.409999 1.091334 2.167468 18 H 3.063404 2.419048 3.010548 2.163456 1.091197 19 H 3.556737 2.397437 3.671090 2.165029 1.090790 16 17 18 19 16 H 0.000000 17 H 1.780761 0.000000 18 H 2.436431 3.067249 0.000000 19 H 2.646477 2.436859 1.778777 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4680409 0.4975343 0.3763353 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 889.2842566773 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 889.2757330124 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.49392195 A.U. after 13 cycles Convg = 0.8456D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002224735 0.037692672 -0.000494706 2 8 0.002885069 -0.037086353 0.000017612 3 7 0.006293775 0.000863658 0.000531638 4 6 -0.001895876 -0.006757924 -0.000137890 5 6 -0.007750989 -0.012183034 0.000156695 6 8 0.020421938 -0.003183311 0.000802665 7 6 -0.005779771 0.013146227 -0.000250863 8 1 0.014845555 -0.000146941 0.000063859 9 1 -0.011010469 0.005369863 -0.002342511 10 1 -0.011305018 0.005498137 0.002015011 11 6 -0.002529225 -0.002561207 -0.000181952 12 16 -0.000136868 -0.001269586 -0.000269595 13 16 -0.000669591 -0.001326773 -0.000168825 14 6 -0.000314949 -0.000000765 0.000155021 15 6 -0.000417181 0.000090367 0.000005295 16 1 -0.000920816 0.000657539 0.000029040 17 1 0.000025193 -0.000008864 0.000092919 18 1 0.000316997 0.000392329 0.000074786 19 1 0.000166963 0.000813966 -0.000098199 ------------------------------------------------------------------- Cartesian Forces: Max 0.037692672 RMS 0.008685316 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.570666 -0.194495 0.009860 2 8 0 2.521602 1.357329 -0.004921 3 7 0 1.411480 -0.685704 0.001927 4 6 0 0.501206 0.379631 -0.001450 5 6 0 1.187873 1.670197 -0.025714 6 8 0 0.656787 2.753350 -0.069560 7 6 0 3.973884 -0.755250 0.027447 8 1 0 4.538344 0.167657 0.008850 9 1 0 4.260277 -1.324382 0.926217 10 1 0 4.269301 -1.366077 -0.840537 11 6 0 -0.833482 0.185230 0.018089 12 16 0 -2.019753 1.470380 0.007945 13 16 0 -1.459981 -1.451527 0.068149 14 6 0 -3.161890 -0.972407 -0.348226 15 6 0 -3.439469 0.358025 0.322326 16 1 0 -3.816929 -1.760340 0.026437 17 1 0 -3.263872 -0.901998 -1.432499 18 1 0 -3.567258 0.236992 1.399234 19 1 0 -4.328785 0.833390 -0.093573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.552670 0.000000 3 N 1.258992 2.325166 0.000000 4 C 2.147653 2.244528 1.401267 0.000000 5 C 2.321736 1.370091 2.366650 1.462074 0.000000 6 O 3.515542 2.330362 3.521614 2.379787 1.207144 7 C 1.511217 2.563817 2.563474 3.653530 3.694249 8 H 2.000728 2.341528 3.241226 4.042712 3.672121 9 H 2.229606 3.328901 3.062330 4.230230 4.394695 10 H 2.231847 3.342102 3.056107 4.236756 4.402055 11 C 3.425270 3.554002 2.408037 1.348912 2.508569 12 S 4.883007 4.542780 4.052418 2.746826 3.214020 13 S 4.222515 4.873193 2.972568 2.684071 4.094521 14 C 5.796168 6.152041 4.595707 3.920016 5.099785 15 C 6.043561 6.053103 4.972297 3.954012 4.822367 16 H 6.576740 7.063838 5.337763 4.819392 6.067895 17 H 6.051677 6.372930 4.895231 4.226853 5.330409 18 H 6.307983 6.348308 5.252777 4.305189 5.166800 19 H 6.976365 6.870965 5.938637 4.852133 5.580176 6 7 8 9 10 6 O 0.000000 7 C 4.829371 0.000000 8 H 4.664594 1.081998 0.000000 9 H 5.532144 1.101689 1.773432 0.000000 10 H 5.533023 1.101715 1.773749 1.767269 0.000000 11 C 2.970492 4.898505 5.371862 5.389805 5.402053 12 S 2.969156 6.393551 6.686233 6.934890 6.951087 13 S 4.709635 5.478443 6.213306 5.785654 5.801524 14 C 5.342398 7.148955 7.792358 7.539009 7.457878 15 C 4.761351 7.502275 7.986238 7.904510 7.984354 16 H 6.355843 7.855379 8.574851 8.138853 8.142125 17 H 5.530889 7.384991 8.006012 7.896504 7.570633 18 H 5.131468 7.728852 8.224278 7.995745 8.306507 19 H 5.342541 8.454155 8.892674 8.914479 8.906329 11 12 13 14 15 11 C 0.000000 12 S 1.748986 0.000000 13 S 1.753277 2.975653 0.000000 14 C 2.625985 2.720026 1.816431 0.000000 15 C 2.629371 1.830782 2.693968 1.515500 0.000000 16 H 3.561779 3.696990 2.377459 1.091003 2.171980 17 H 3.032008 3.041527 2.409970 1.091332 2.167465 18 H 3.063294 2.419029 3.010565 2.163466 1.091196 19 H 3.556645 2.397434 3.671109 2.165039 1.090791 16 17 18 19 16 H 0.000000 17 H 1.780764 0.000000 18 H 2.436440 3.067255 0.000000 19 H 2.646476 2.436870 1.778787 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4681426 0.4975198 0.3763334 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 889.3006333321 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 889.2921094574 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.49393377 A.U. after 10 cycles Convg = 0.5021D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001675481 0.038601774 -0.000492822 2 8 0.002845745 -0.037033801 0.000019279 3 7 0.005330813 0.000039238 0.000523581 4 6 -0.001813262 -0.006483247 -0.000137617 5 6 -0.007260364 -0.012655678 0.000177956 6 8 0.020042896 -0.002719163 0.000782038 7 6 -0.005610424 0.012808453 -0.000249216 8 1 0.014752234 -0.000067386 0.000061817 9 1 -0.010956462 0.005343671 -0.002319404 10 1 -0.011248001 0.005470839 0.001995345 11 6 -0.002391323 -0.002616774 -0.000181343 12 16 -0.000148235 -0.001254553 -0.000273139 13 16 -0.000709043 -0.001363379 -0.000162403 14 6 -0.000317819 -0.000003198 0.000149412 15 6 -0.000414926 0.000088799 0.000007741 16 1 -0.000929518 0.000651071 0.000029901 17 1 0.000020952 -0.000009233 0.000092403 18 1 0.000314164 0.000390594 0.000074291 19 1 0.000168055 0.000811972 -0.000097821 ------------------------------------------------------------------- Cartesian Forces: Max 0.038601774 RMS 0.008701952 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002824 Magnitude of corrector gradient = 0.0656496816 Magnitude of analytic gradient = 0.0656983006 Magnitude of difference = 0.0002094977 Angle between gradients (degrees)= 0.1778 Pt 29 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.570769 -0.195087 0.009861 2 8 0 2.521569 1.357452 -0.004935 3 7 0 1.411698 -0.685488 0.001939 4 6 0 0.501138 0.379475 -0.001444 5 6 0 1.187890 1.670142 -0.025709 6 8 0 0.657169 2.753327 -0.069544 7 6 0 3.973818 -0.754984 0.027444 8 1 0 4.538623 0.167668 0.008852 9 1 0 4.259974 -1.324193 0.926154 10 1 0 4.268989 -1.365883 -0.840483 11 6 0 -0.833560 0.185130 0.018082 12 16 0 -2.019756 1.470345 0.007932 13 16 0 -1.460022 -1.451576 0.068139 14 6 0 -3.161918 -0.972417 -0.348224 15 6 0 -3.439488 0.358021 0.322328 16 1 0 -3.816959 -1.760334 0.026438 17 1 0 -3.263877 -0.901997 -1.432496 18 1 0 -3.567261 0.237002 1.399238 19 1 0 -4.328798 0.833398 -0.093572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.553389 0.000000 3 N 1.258572 2.324966 0.000000 4 C 2.147935 2.244682 1.401170 0.000000 5 C 2.322218 1.370002 2.366400 1.462204 0.000000 6 O 3.515866 2.329942 3.521345 2.379949 1.207011 7 C 1.510742 2.563682 2.563190 3.653401 3.693976 8 H 2.001010 2.341855 3.241233 4.043051 3.672334 9 H 2.228876 3.328693 3.061829 4.229867 4.394290 10 H 2.231098 3.341881 3.055606 4.236386 4.401645 11 C 3.425505 3.554119 2.408198 1.348914 2.508673 12 S 4.883296 4.542746 4.052471 2.746814 3.214038 13 S 4.222492 4.873300 2.972885 2.683978 4.094554 14 C 5.796220 6.152086 4.595966 3.919929 5.099801 15 C 6.043737 6.053112 4.972480 3.953962 4.822387 16 H 6.576728 7.063889 5.338047 4.819286 6.067899 17 H 6.051711 6.372945 4.895455 4.226750 5.330402 18 H 6.308128 6.348304 5.252947 4.305122 5.166800 19 H 6.976569 6.870955 5.938807 4.852094 5.580197 6 7 8 9 10 6 O 0.000000 7 C 4.828852 0.000000 8 H 4.664490 1.081960 0.000000 9 H 5.531527 1.101619 1.773341 0.000000 10 H 5.532403 1.101644 1.773655 1.767151 0.000000 11 C 2.970789 4.898447 5.372219 5.389502 5.401738 12 S 2.969507 6.393387 6.686502 6.934521 6.950705 13 S 4.709847 5.478459 6.213631 5.785393 5.801250 14 C 5.342682 7.148925 7.792666 7.538718 7.457581 15 C 4.761686 7.502189 7.986536 7.904187 7.984021 16 H 6.356113 7.855376 8.575154 8.138585 8.141849 17 H 5.531151 7.384935 8.006290 7.896190 7.570320 18 H 5.131766 7.728759 8.224557 7.995420 8.306166 19 H 5.342899 8.454055 8.892967 8.914149 8.905990 11 12 13 14 15 11 C 0.000000 12 S 1.748983 0.000000 13 S 1.753216 2.975659 0.000000 14 C 2.625899 2.720012 1.816426 0.000000 15 C 2.629319 1.830779 2.693982 1.515503 0.000000 16 H 3.561681 3.696968 2.377441 1.090992 2.171972 17 H 3.031908 3.041493 2.409945 1.091330 2.167462 18 H 3.063234 2.419017 3.010577 2.163474 1.091195 19 H 3.556601 2.397432 3.671122 2.165046 1.090793 16 17 18 19 16 H 0.000000 17 H 1.780767 0.000000 18 H 2.436448 3.067259 0.000000 19 H 2.646475 2.436878 1.778795 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4681731 0.4975071 0.3763280 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 889.3037518583 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 889.2952278783 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.49393435 A.U. after 9 cycles Convg = 0.4265D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001531650 0.039111181 -0.000493237 2 8 0.002846774 -0.037049694 0.000021542 3 7 0.004919261 -0.000373528 0.000519623 4 6 -0.001755244 -0.006342887 -0.000137330 5 6 -0.007044401 -0.012793664 0.000185251 6 8 0.019854520 -0.002555596 0.000773927 7 6 -0.005503141 0.012626626 -0.000247993 8 1 0.014687952 -0.000028888 0.000060698 9 1 -0.010910227 0.005313351 -0.002290145 10 1 -0.011199291 0.005438549 0.001968200 11 6 -0.002317714 -0.002631220 -0.000180818 12 16 -0.000148914 -0.001251031 -0.000275063 13 16 -0.000728775 -0.001384564 -0.000158188 14 6 -0.000320376 -0.000003461 0.000146837 15 6 -0.000412220 0.000088276 0.000008273 16 1 -0.000935408 0.000646609 0.000030117 17 1 0.000017873 -0.000009558 0.000091519 18 1 0.000312029 0.000389185 0.000074167 19 1 0.000168952 0.000810314 -0.000097380 ------------------------------------------------------------------- Cartesian Forces: Max 0.039111181 RMS 0.008717383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002369 Magnitude of corrector gradient = 0.0655469378 Magnitude of analytic gradient = 0.0658147977 Magnitude of difference = 0.0003736537 Angle between gradients (degrees)= 0.2273 Pt 29 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09985 NET REACTION COORDINATE UP TO THIS POINT = 2.87781 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.569381 -0.163317 0.009463 2 8 0 2.523893 1.327581 -0.004908 3 7 0 1.415614 -0.685861 0.002349 4 6 0 0.499772 0.374461 -0.001559 5 6 0 1.182157 1.659967 -0.025567 6 8 0 0.672890 2.751235 -0.068931 7 6 0 3.969427 -0.744995 0.027246 8 1 0 4.550227 0.167626 0.008900 9 1 0 4.251423 -1.320059 0.924361 10 1 0 4.260212 -1.361653 -0.838943 11 6 0 -0.835376 0.183096 0.017942 12 16 0 -2.019871 1.469361 0.007720 13 16 0 -1.460574 -1.452651 0.068018 14 6 0 -3.162156 -0.972412 -0.348107 15 6 0 -3.439806 0.358095 0.322333 16 1 0 -3.817690 -1.759818 0.026462 17 1 0 -3.263860 -0.902005 -1.432425 18 1 0 -3.567008 0.237307 1.399295 19 1 0 -4.328653 0.834043 -0.093650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.491661 0.000000 3 N 1.266602 2.298322 0.000000 4 C 2.138365 2.237300 1.401094 0.000000 5 C 2.291284 1.382448 2.357582 1.455593 0.000000 6 O 3.478137 2.336044 3.517151 2.384023 1.205031 7 C 1.516178 2.527088 2.554619 3.645890 3.681781 8 H 2.008301 2.334891 3.248735 4.055745 3.684042 9 H 2.237042 3.295133 3.048627 4.219432 4.382159 10 H 2.239355 3.307929 3.042401 4.225660 4.389327 11 C 3.422345 3.548951 2.412941 1.348934 2.500696 12 S 4.871024 4.545992 4.055560 2.747270 3.207869 13 S 4.231589 4.859114 2.977371 2.680698 4.084260 14 C 5.799397 6.143200 4.600099 3.917127 5.089844 15 C 6.039875 6.050842 4.976679 3.952904 4.814400 16 H 6.583599 7.053275 5.342418 4.816265 6.057731 17 H 6.054040 6.364506 4.899262 4.223940 5.320716 18 H 6.304554 6.345042 5.256445 4.303476 5.158368 19 H 6.970526 6.870869 5.942721 4.851123 5.572775 6 7 8 9 10 6 O 0.000000 7 C 4.806250 0.000000 8 H 4.659918 1.081916 0.000000 9 H 5.510714 1.102286 1.772162 0.000000 10 H 5.511592 1.102318 1.772467 1.763817 0.000000 11 C 2.979556 4.893625 5.385633 5.381133 5.393099 12 S 2.983293 6.385565 6.697813 6.924610 6.940527 13 S 4.716258 5.476070 6.225634 5.777354 5.792948 14 C 5.352669 7.145074 7.804357 7.530019 7.448756 15 C 4.774356 7.496707 7.998446 7.895166 7.974733 16 H 6.365847 7.852964 8.587047 8.130817 8.133876 17 H 5.541054 7.380767 8.017573 7.887248 7.561425 18 H 5.143176 7.723036 8.235749 7.986164 8.296490 19 H 5.356461 8.447847 8.904445 8.904730 8.896356 11 12 13 14 15 11 C 0.000000 12 S 1.748603 0.000000 13 S 1.751870 2.975669 0.000000 14 C 2.623566 2.719134 1.816362 0.000000 15 C 2.627991 1.830331 2.694594 1.515529 0.000000 16 H 3.559379 3.695958 2.377409 1.090887 2.171611 17 H 3.029611 3.040544 2.409643 1.091351 2.167484 18 H 3.061518 2.418279 3.010867 2.163502 1.091154 19 H 3.555161 2.396744 3.671646 2.165351 1.090696 16 17 18 19 16 H 0.000000 17 H 1.780708 0.000000 18 H 2.436395 3.067339 0.000000 19 H 2.646437 2.437205 1.779068 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776348 0.4973877 0.3768729 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 890.4252743319 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 890.4167401399 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.49998142 A.U. after 13 cycles Convg = 0.8081D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001138654 0.027312250 -0.000404295 2 8 0.002213279 -0.028422186 -0.000089494 3 7 0.006254465 0.001215676 0.000529311 4 6 -0.001806432 -0.006795555 -0.000083827 5 6 -0.006824222 -0.010909039 0.000169041 6 8 0.020042680 -0.002970457 0.000796933 7 6 -0.005181451 0.012855135 -0.000237600 8 1 0.014603013 -0.000117338 0.000064795 9 1 -0.011386576 0.005746538 -0.002357860 10 1 -0.011690734 0.005882801 0.002020356 11 6 -0.002565855 -0.002798496 -0.000196257 12 16 -0.000133204 -0.001305959 -0.000314766 13 16 -0.000850133 -0.001477861 -0.000193900 14 6 -0.000436382 -0.000057198 0.000149002 15 6 -0.000458867 0.000058416 0.000016410 16 1 -0.001001616 0.000614925 0.000031224 17 1 -0.000004474 -0.000009149 0.000097995 18 1 0.000271552 0.000400152 0.000090429 19 1 0.000093611 0.000777346 -0.000087496 ------------------------------------------------------------------- Cartesian Forces: Max 0.028422186 RMS 0.007252555 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.569583 -0.164848 0.009466 2 8 0 2.523804 1.328331 -0.004945 3 7 0 1.416123 -0.685525 0.002381 4 6 0 0.499647 0.373993 -0.001547 5 6 0 1.182034 1.659741 -0.025554 6 8 0 0.673987 2.751100 -0.068884 7 6 0 3.969265 -0.744271 0.027236 8 1 0 4.551050 0.167624 0.008904 9 1 0 4.250614 -1.319592 0.924206 10 1 0 4.259381 -1.361174 -0.838811 11 6 0 -0.835559 0.182856 0.017926 12 16 0 -2.019876 1.469272 0.007688 13 16 0 -1.460675 -1.452778 0.067998 14 6 0 -3.162219 -0.972433 -0.348099 15 6 0 -3.439846 0.358088 0.322337 16 1 0 -3.817772 -1.759793 0.026464 17 1 0 -3.263868 -0.902006 -1.432417 18 1 0 -3.567005 0.237334 1.399305 19 1 0 -4.328671 0.834079 -0.093653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.493950 0.000000 3 N 1.265553 2.298396 0.000000 4 C 2.138950 2.237852 1.400901 0.000000 5 C 2.292519 1.382245 2.357086 1.455808 0.000000 6 O 3.478819 2.334563 3.516566 2.384442 1.204597 7 C 1.514977 2.527068 2.553939 3.645489 3.681130 8 H 2.009166 2.336056 3.248949 4.056668 3.684815 9 H 2.235184 3.294949 3.047317 4.218412 4.381170 10 H 2.237451 3.307718 3.041089 4.224620 4.388323 11 C 3.422859 3.549359 2.413380 1.348958 2.500752 12 S 4.871702 4.545882 4.055770 2.747311 3.207743 13 S 4.231450 4.859625 2.978079 2.680447 4.084170 14 C 5.799448 6.143462 4.600692 3.916915 5.089687 15 C 6.040248 6.050918 4.977142 3.952817 4.814261 16 H 6.583498 7.053586 5.343060 4.816008 6.057556 17 H 6.054055 6.364685 4.899778 4.223696 5.320513 18 H 6.304849 6.345088 5.256866 4.303339 5.158182 19 H 6.970968 6.870848 5.943154 4.851063 5.572632 6 7 8 9 10 6 O 0.000000 7 C 4.804760 0.000000 8 H 4.659615 1.081832 0.000000 9 H 5.508995 1.102137 1.771962 0.000000 10 H 5.509867 1.102168 1.772263 1.763529 0.000000 11 C 2.980292 4.893464 5.386637 5.380321 5.392257 12 S 2.984266 6.385136 6.698608 6.923641 6.939528 13 S 4.716791 5.476121 6.226558 5.776647 5.792213 14 C 5.353423 7.144998 7.805235 7.529235 7.447957 15 C 4.775268 7.496480 7.999308 7.894304 7.973847 16 H 6.366564 7.852976 8.587923 8.130103 8.133142 17 H 5.541760 7.380629 8.018382 7.886412 7.560587 18 H 5.143988 7.722790 8.236558 7.985293 8.295584 19 H 5.357440 8.447576 8.905285 8.903845 8.895450 11 12 13 14 15 11 C 0.000000 12 S 1.748592 0.000000 13 S 1.751736 2.975688 0.000000 14 C 2.623359 2.719091 1.816348 0.000000 15 C 2.627867 1.830314 2.694633 1.515536 0.000000 16 H 3.559151 3.695895 2.377370 1.090863 2.171587 17 H 3.029373 3.040456 2.409585 1.091347 2.167480 18 H 3.061368 2.418238 3.010894 2.163518 1.091151 19 H 3.555049 2.396721 3.671682 2.165373 1.090699 16 17 18 19 16 H 0.000000 17 H 1.780714 0.000000 18 H 2.436410 3.067350 0.000000 19 H 2.646435 2.437229 1.779090 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776834 0.4973583 0.3768588 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 890.4247893909 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 890.4162548760 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.50001078 A.U. after 10 cycles Convg = 0.7098D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000740719 0.028877096 -0.000407601 2 8 0.002127807 -0.028924608 -0.000079130 3 7 0.005309376 0.000291669 0.000518554 4 6 -0.001761678 -0.006477318 -0.000081826 5 6 -0.006057123 -0.011238096 0.000190029 6 8 0.019418756 -0.002445042 0.000771269 7 6 -0.004918358 0.012361979 -0.000234198 8 1 0.014422304 -0.000020639 0.000061901 9 1 -0.011272103 0.005680100 -0.002297535 10 1 -0.011570451 0.005812285 0.001965250 11 6 -0.002361470 -0.002857542 -0.000195114 12 16 -0.000129273 -0.001292549 -0.000320578 13 16 -0.000905270 -0.001526780 -0.000182862 14 6 -0.000446504 -0.000060502 0.000141168 15 6 -0.000449475 0.000054973 0.000018857 16 1 -0.001014490 0.000604682 0.000031440 17 1 -0.000011510 -0.000009535 0.000096816 18 1 0.000265729 0.000396912 0.000090214 19 1 0.000094452 0.000772915 -0.000086654 ------------------------------------------------------------------- Cartesian Forces: Max 0.028924608 RMS 0.007301394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000018865 Magnitude of corrector gradient = 0.0550454609 Magnitude of analytic gradient = 0.0551243144 Magnitude of difference = 0.0007093038 Angle between gradients (degrees)= 0.7332 Pt 30 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.569775 -0.165884 0.009468 2 8 0 2.523720 1.328967 -0.004971 3 7 0 1.416349 -0.685456 0.002403 4 6 0 0.499579 0.373714 -0.001537 5 6 0 1.182099 1.659594 -0.025542 6 8 0 0.674662 2.751078 -0.068853 7 6 0 3.969223 -0.743847 0.027230 8 1 0 4.551603 0.167640 0.008907 9 1 0 4.250040 -1.319260 0.924114 10 1 0 4.258792 -1.360835 -0.838736 11 6 0 -0.835650 0.182667 0.017913 12 16 0 -2.019875 1.469204 0.007662 13 16 0 -1.460766 -1.452889 0.067985 14 6 0 -3.162272 -0.972450 -0.348095 15 6 0 -3.439875 0.358082 0.322341 16 1 0 -3.817839 -1.759778 0.026466 17 1 0 -3.263877 -0.902006 -1.432412 18 1 0 -3.567006 0.237353 1.399313 19 1 0 -4.328685 0.834104 -0.093654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.495631 0.000000 3 N 1.265068 2.298744 0.000000 4 C 2.139393 2.238229 1.400830 0.000000 5 C 2.293303 1.381913 2.356886 1.455986 0.000000 6 O 3.479405 2.333558 3.516382 2.384753 1.204453 7 C 1.514203 2.527266 2.553663 3.645299 3.680675 8 H 2.009696 2.336918 3.249251 4.057274 3.685195 9 H 2.233862 3.294919 3.046484 4.217695 4.380374 10 H 2.236098 3.307670 3.040252 4.223890 4.387518 11 C 3.423227 3.549633 2.413582 1.348968 2.500903 12 S 4.872208 4.545776 4.055887 2.747331 3.207801 13 S 4.231439 4.860059 2.978430 2.680348 4.084242 14 C 5.799549 6.143676 4.600976 3.916811 5.089720 15 C 6.040557 6.050968 4.977373 3.952775 4.814312 16 H 6.583495 7.053843 5.343357 4.815877 6.057573 17 H 6.054122 6.364833 4.900010 4.223560 5.320505 18 H 6.305105 6.345122 5.257067 4.303264 5.158195 19 H 6.971324 6.870822 5.943374 4.851038 5.572685 6 7 8 9 10 6 O 0.000000 7 C 4.803943 0.000000 8 H 4.659492 1.081809 0.000000 9 H 5.507900 1.101980 1.771840 0.000000 10 H 5.508769 1.102008 1.772138 1.763361 0.000000 11 C 2.980824 4.893396 5.387282 5.379705 5.391622 12 S 2.984893 6.384926 6.699134 6.922951 6.938816 13 S 4.717215 5.476239 6.227214 5.776168 5.791715 14 C 5.353943 7.145023 7.805839 7.528689 7.447399 15 C 4.775864 7.496404 7.999889 7.893693 7.973220 16 H 6.367062 7.853054 8.588527 8.129606 8.132631 17 H 5.542239 7.380603 8.018932 7.885826 7.559995 18 H 5.144519 7.722701 8.237105 7.984677 8.294949 19 H 5.358068 8.447474 8.905852 8.903221 8.894811 11 12 13 14 15 11 C 0.000000 12 S 1.748620 0.000000 13 S 1.751662 2.975713 0.000000 14 C 2.623247 2.719064 1.816333 0.000000 15 C 2.627819 1.830304 2.694658 1.515541 0.000000 16 H 3.559019 3.695856 2.377329 1.090848 2.171573 17 H 3.029231 3.040393 2.409537 1.091342 2.167477 18 H 3.061300 2.418215 3.010913 2.163532 1.091149 19 H 3.555011 2.396710 3.671705 2.165386 1.090702 16 17 18 19 16 H 0.000000 17 H 1.780722 0.000000 18 H 2.436423 3.067359 0.000000 19 H 2.646434 2.437246 1.779105 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776395 0.4973344 0.3768420 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 890.4110749765 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 890.4025402723 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.50001118 A.U. after 10 cycles Convg = 0.5170D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000704854 0.029784398 -0.000411281 2 8 0.002124515 -0.029331480 -0.000070669 3 7 0.004943906 -0.000117642 0.000512602 4 6 -0.001709087 -0.006312541 -0.000081090 5 6 -0.005729920 -0.011283100 0.000196157 6 8 0.019092727 -0.002267623 0.000760856 7 6 -0.004782508 0.012116033 -0.000232140 8 1 0.014301100 0.000022624 0.000060303 9 1 -0.011178691 0.005614510 -0.002236845 10 1 -0.011472746 0.005742385 0.001907941 11 6 -0.002257158 -0.002866170 -0.000193961 12 16 -0.000118254 -0.001292212 -0.000323744 13 16 -0.000930781 -0.001553795 -0.000175153 14 6 -0.000453138 -0.000060897 0.000137399 15 6 -0.000442937 0.000053836 0.000019131 16 1 -0.001023296 0.000597761 0.000031011 17 1 -0.000016893 -0.000009831 0.000095103 18 1 0.000261888 0.000394270 0.000090012 19 1 0.000096129 0.000769474 -0.000085632 ------------------------------------------------------------------- Cartesian Forces: Max 0.029784398 RMS 0.007345683 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000015544 Magnitude of corrector gradient = 0.0547057409 Magnitude of analytic gradient = 0.0554586877 Magnitude of difference = 0.0011510574 Angle between gradients (degrees)= 0.9057 Pt 30 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.569643 -0.165188 0.009467 2 8 0 2.523772 1.328590 -0.004953 3 7 0 1.416175 -0.685541 0.002387 4 6 0 0.499639 0.373935 -0.001544 5 6 0 1.182062 1.659748 -0.025552 6 8 0 0.674156 2.751091 -0.068876 7 6 0 3.969279 -0.744182 0.027235 8 1 0 4.551165 0.167617 0.008905 9 1 0 4.250466 -1.319503 0.924185 10 1 0 4.259229 -1.361083 -0.838794 11 6 0 -0.835574 0.182803 0.017922 12 16 0 -2.019875 1.469253 0.007680 13 16 0 -1.460704 -1.452813 0.067995 14 6 0 -3.162236 -0.972439 -0.348099 15 6 0 -3.439854 0.358086 0.322338 16 1 0 -3.817791 -1.759791 0.026464 17 1 0 -3.263871 -0.902006 -1.432416 18 1 0 -3.567007 0.237339 1.399307 19 1 0 -4.328676 0.834084 -0.093653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.494552 0.000000 3 N 1.265427 2.298597 0.000000 4 C 2.139086 2.237966 1.400908 0.000000 5 C 2.292814 1.382126 2.357110 1.455882 0.000000 6 O 3.479036 2.334239 3.516548 2.384504 1.204523 7 C 1.514771 2.527234 2.553898 3.645465 3.681065 8 H 2.009275 2.336316 3.249012 4.056789 3.684901 9 H 2.234797 3.295022 3.047101 4.218223 4.380986 10 H 2.237055 3.307786 3.040871 4.224428 4.388136 11 C 3.422962 3.549444 2.413428 1.348964 2.500822 12 S 4.871866 4.545841 4.055811 2.747318 3.207771 13 S 4.231442 4.859791 2.978162 2.680446 4.084238 14 C 5.799478 6.143547 4.600761 3.916906 5.089732 15 C 6.040344 6.050936 4.977202 3.952816 4.814297 16 H 6.583492 7.053687 5.343126 4.815992 6.057597 17 H 6.054075 6.364748 4.899832 4.223675 5.320543 18 H 6.304931 6.345105 5.256919 4.303331 5.158210 19 H 6.971082 6.870840 5.943215 4.851067 5.572665 6 7 8 9 10 6 O 0.000000 7 C 4.804582 0.000000 8 H 4.659569 1.081806 0.000000 9 H 5.508711 1.102080 1.771914 0.000000 10 H 5.509583 1.102109 1.772214 1.763491 0.000000 11 C 2.980422 4.893465 5.386767 5.380152 5.392084 12 S 2.984421 6.385111 6.698718 6.923461 6.939342 13 S 4.716902 5.476179 6.226705 5.776530 5.792091 14 C 5.353554 7.145032 7.805366 7.529098 7.447817 15 C 4.775415 7.496488 7.999431 7.894146 7.973685 16 H 6.366689 7.853020 8.588052 8.129978 8.133013 17 H 5.541878 7.380647 8.018497 7.886263 7.560435 18 H 5.144120 7.722796 8.236674 7.985135 8.295422 19 H 5.357598 8.447579 8.905407 8.903685 8.895286 11 12 13 14 15 11 C 0.000000 12 S 1.748607 0.000000 13 S 1.751723 2.975698 0.000000 14 C 2.623340 2.719086 1.816343 0.000000 15 C 2.627864 1.830312 2.694639 1.515538 0.000000 16 H 3.559124 3.695887 2.377355 1.090859 2.171585 17 H 3.029343 3.040440 2.409571 1.091345 2.167479 18 H 3.061360 2.418235 3.010899 2.163522 1.091151 19 H 3.555050 2.396721 3.671687 2.165375 1.090700 16 17 18 19 16 H 0.000000 17 H 1.780717 0.000000 18 H 2.436415 3.067353 0.000000 19 H 2.646435 2.437233 1.779093 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776420 0.4973508 0.3768517 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 890.4169894140 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 890.4084548770 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.49999904 A.U. after 9 cycles Convg = 0.6019D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000748651 0.029140174 -0.000408864 2 8 0.002135544 -0.029072926 -0.000076322 3 7 0.005227426 0.000217695 0.000516775 4 6 -0.001753715 -0.006446345 -0.000081702 5 6 -0.005948303 -0.011314678 0.000193812 6 8 0.019304765 -0.002343272 0.000766317 7 6 -0.004903831 0.012299693 -0.000233420 8 1 0.014399789 0.000001930 0.000061232 9 1 -0.011242112 0.005656629 -0.002275904 10 1 -0.011539121 0.005787205 0.001944479 11 6 -0.002329947 -0.002855994 -0.000194746 12 16 -0.000126460 -0.001293800 -0.000321472 13 16 -0.000909896 -0.001532646 -0.000180543 14 6 -0.000447257 -0.000059934 0.000140154 15 6 -0.000448355 0.000054841 0.000019015 16 1 -0.001017047 0.000602903 0.000031305 17 1 -0.000013233 -0.000009628 0.000096223 18 1 0.000264911 0.000396096 0.000089941 19 1 0.000095492 0.000772056 -0.000086282 ------------------------------------------------------------------- Cartesian Forces: Max 0.029140174 RMS 0.007317594 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000006138 Magnitude of corrector gradient = 0.0554928753 Magnitude of analytic gradient = 0.0552466201 Magnitude of difference = 0.0005570520 Angle between gradients (degrees)= 0.5170 Pt 30 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09945 NET REACTION COORDINATE UP TO THIS POINT = 2.97727 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.568916 -0.137155 0.009075 2 8 0 2.525816 1.300740 -0.005025 3 7 0 1.421069 -0.685479 0.002880 4 6 0 0.497986 0.367817 -0.001620 5 6 0 1.176518 1.648973 -0.025365 6 8 0 0.692522 2.748886 -0.068144 7 6 0 3.964656 -0.732490 0.027012 8 1 0 4.564937 0.167651 0.008963 9 1 0 4.239706 -1.314096 0.922036 10 1 0 4.248186 -1.355554 -0.836963 11 6 0 -0.837772 0.180052 0.017735 12 16 0 -2.019987 1.468008 0.007368 13 16 0 -1.461596 -1.454303 0.067825 14 6 0 -3.162673 -0.972498 -0.347966 15 6 0 -3.440282 0.358137 0.322357 16 1 0 -3.818775 -1.759216 0.026494 17 1 0 -3.263887 -0.902015 -1.432324 18 1 0 -3.566756 0.237718 1.399394 19 1 0 -4.328585 0.834823 -0.093735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438610 0.000000 3 N 1.272104 2.272794 0.000000 4 C 2.131634 2.232141 1.400548 0.000000 5 C 2.264997 1.393659 2.347396 1.449942 0.000000 6 O 3.443261 2.337108 3.511507 2.389928 1.202452 7 C 1.517510 2.491046 2.544136 3.637210 3.667127 8 H 2.019160 2.332831 3.257571 4.071888 3.698226 9 H 2.238354 3.261017 3.030631 4.205050 4.365830 10 H 2.240586 3.273313 3.024388 4.210915 4.372758 11 C 3.421435 3.545445 2.419034 1.349029 2.493382 12 S 4.861541 4.548896 4.059358 2.747851 3.201791 13 S 4.240679 4.847167 2.984136 2.676734 4.074145 14 C 5.803136 6.135481 4.606101 3.913672 5.079839 15 C 6.037708 6.048967 4.982363 3.951583 4.806456 16 H 6.590447 7.044016 5.348779 4.812431 6.047430 17 H 6.056752 6.356884 4.904642 4.220317 5.310770 18 H 6.302379 6.342069 5.261268 4.301382 5.149779 19 H 6.966408 6.870791 5.948040 4.849987 5.565401 6 7 8 9 10 6 O 0.000000 7 C 4.778691 0.000000 8 H 4.654494 1.082089 0.000000 9 H 5.483684 1.102264 1.770608 0.000000 10 H 5.484547 1.102293 1.770896 1.759508 0.000000 11 C 2.991335 4.888367 5.402730 5.369453 5.381037 12 S 3.000676 6.376404 6.712090 6.910895 6.926426 13 S 4.724988 5.474203 6.241258 5.766644 5.781869 14 C 5.365588 7.141221 7.819418 7.518299 7.436846 15 C 4.790432 7.490648 8.013615 7.882779 7.961991 16 H 6.378381 7.850858 8.602311 8.120299 8.123076 17 H 5.553669 7.376330 8.031935 7.875071 7.549265 18 H 5.157623 7.716664 8.250008 7.973509 8.283304 19 H 5.373622 8.440907 8.919103 8.891865 8.883195 11 12 13 14 15 11 C 0.000000 12 S 1.748305 0.000000 13 S 1.750080 2.975795 0.000000 14 C 2.620549 2.718099 1.816227 0.000000 15 C 2.626322 1.829828 2.695352 1.515582 0.000000 16 H 3.556293 3.694723 2.377177 1.090695 2.171170 17 H 3.026480 3.039245 2.409091 1.091350 2.167488 18 H 3.059356 2.417404 3.011264 2.163602 1.091103 19 H 3.553439 2.395991 3.672305 2.165732 1.090617 16 17 18 19 16 H 0.000000 17 H 1.780687 0.000000 18 H 2.436415 3.067467 0.000000 19 H 2.646394 2.437624 1.779425 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4869539 0.4971351 0.3773242 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 891.5374281916 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 891.5288813478 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.50474337 A.U. after 13 cycles Convg = 0.7442D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10284795D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017295 0.013404642 -0.000260322 2 8 0.001337452 -0.015395353 -0.000223155 3 7 0.005474691 0.000679696 0.000499219 4 6 -0.001487066 -0.006505150 -0.000015192 5 6 -0.005042951 -0.008500758 0.000177025 6 8 0.018388654 -0.002633681 0.000762579 7 6 -0.003829330 0.011631475 -0.000211695 8 1 0.013692601 -0.000098521 0.000062167 9 1 -0.011402235 0.005900676 -0.002143657 10 1 -0.011698946 0.006028973 0.001807077 11 6 -0.002271051 -0.003022084 -0.000204722 12 16 -0.000060106 -0.001325284 -0.000374846 13 16 -0.001125421 -0.001713974 -0.000192714 14 6 -0.000598661 -0.000126268 0.000130029 15 6 -0.000457054 0.000023042 0.000029605 16 1 -0.001118076 0.000543720 0.000029257 17 1 -0.000053420 -0.000011013 0.000096210 18 1 0.000208537 0.000395454 0.000106046 19 1 0.000025089 0.000724407 -0.000072911 ------------------------------------------------------------------- Cartesian Forces: Max 0.018388654 RMS 0.005370463 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.569317 -0.140166 0.009090 2 8 0 2.525640 1.303029 -0.005097 3 7 0 1.421610 -0.685416 0.002934 4 6 0 0.497852 0.367043 -0.001599 5 6 0 1.176510 1.648626 -0.025338 6 8 0 0.694289 2.748717 -0.068062 7 6 0 3.964566 -0.731390 0.026994 8 1 0 4.566389 0.167646 0.008970 9 1 0 4.238253 -1.313289 0.921812 10 1 0 4.246697 -1.354731 -0.836782 11 6 0 -0.837986 0.179598 0.017707 12 16 0 -2.019975 1.467840 0.007304 13 16 0 -1.461818 -1.454581 0.067799 14 6 0 -3.162797 -0.972536 -0.347955 15 6 0 -3.440341 0.358128 0.322365 16 1 0 -3.818947 -1.759169 0.026498 17 1 0 -3.263907 -0.902017 -1.432312 18 1 0 -3.566748 0.237767 1.399412 19 1 0 -4.328605 0.834897 -0.093740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443926 0.000000 3 N 1.270656 2.274392 0.000000 4 C 2.132685 2.233384 1.400365 0.000000 5 C 2.267350 1.392838 2.347046 1.450378 0.000000 6 O 3.444899 2.334057 3.511026 2.390685 1.201900 7 C 1.515449 2.492067 2.543485 3.636685 3.666124 8 H 2.020654 2.335369 3.258432 4.073434 3.699426 9 H 2.234866 3.261491 3.028538 4.203190 4.363978 10 H 2.237023 3.273748 3.022287 4.209023 4.370886 11 C 3.422286 3.546350 2.419555 1.349063 2.493610 12 S 4.862848 4.548619 4.059685 2.747960 3.201761 13 S 4.240423 4.848664 2.984959 2.676459 4.074229 14 C 5.803228 6.136291 4.606773 3.913411 5.079780 15 C 6.038413 6.049214 4.982930 3.951505 4.806412 16 H 6.590250 7.044986 5.349481 4.812101 6.047342 17 H 6.056778 6.357517 4.905193 4.219986 5.310618 18 H 6.302946 6.342288 5.261762 4.301223 5.149654 19 H 6.967256 6.870784 5.948586 4.849955 5.565350 6 7 8 9 10 6 O 0.000000 7 C 4.776493 0.000000 8 H 4.654140 1.082026 0.000000 9 H 5.480823 1.101912 1.770345 0.000000 10 H 5.481681 1.101935 1.770630 1.759103 0.000000 11 C 2.992590 4.888199 5.404395 5.367898 5.379435 12 S 3.002259 6.375871 6.713472 6.909155 6.924635 13 S 4.725989 5.474514 6.242944 5.765424 5.780604 14 C 5.366860 7.141291 7.820980 7.516912 7.435431 15 C 4.791922 7.490456 8.015124 7.881229 7.960406 16 H 6.379599 7.851077 8.603882 8.119044 8.121788 17 H 5.554850 7.376280 8.033368 7.873592 7.547767 18 H 5.158953 7.716443 8.251434 7.971946 8.281699 19 H 5.375205 8.440646 8.920576 8.890282 8.881576 11 12 13 14 15 11 C 0.000000 12 S 1.748363 0.000000 13 S 1.749919 2.975860 0.000000 14 C 2.620280 2.718030 1.816191 0.000000 15 C 2.626202 1.829798 2.695417 1.515595 0.000000 16 H 3.555984 3.694625 2.377086 1.090660 2.171135 17 H 3.026142 3.039092 2.408980 1.091341 2.167484 18 H 3.059189 2.417344 3.011307 2.163632 1.091099 19 H 3.553344 2.395954 3.672366 2.165767 1.090626 16 17 18 19 16 H 0.000000 17 H 1.780703 0.000000 18 H 2.436442 3.067488 0.000000 19 H 2.646391 2.437669 1.779464 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4867751 0.4970772 0.3772787 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 891.4862729360 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 891.4777256601 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.50481772 A.U. after 11 cycles Convg = 0.4421D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10295458D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000268441 0.016735341 -0.000280210 2 8 0.001165848 -0.017436468 -0.000191011 3 7 0.004480605 -0.000398691 0.000483132 4 6 -0.001456347 -0.006047057 -0.000012626 5 6 -0.003831610 -0.008808650 0.000202194 6 8 0.017345446 -0.001918724 0.000725344 7 6 -0.003476464 0.010908855 -0.000205302 8 1 0.013359528 0.000025025 0.000057689 9 1 -0.011164582 0.005746855 -0.002012073 10 1 -0.011450770 0.005865735 0.001684265 11 6 -0.001973207 -0.003081756 -0.000201852 12 16 -0.000030534 -0.001316566 -0.000383926 13 16 -0.001201926 -0.001781892 -0.000171765 14 6 -0.000617400 -0.000129808 0.000117969 15 6 -0.000440130 0.000016640 0.000031977 16 1 -0.001138647 0.000527313 0.000028187 17 1 -0.000066367 -0.000011189 0.000093228 18 1 0.000198669 0.000389314 0.000105306 19 1 0.000029447 0.000715724 -0.000070527 ------------------------------------------------------------------- Cartesian Forces: Max 0.017436468 RMS 0.005468840 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000101353 Magnitude of corrector gradient = 0.0412974882 Magnitude of analytic gradient = 0.0412888334 Magnitude of difference = 0.0019192008 Angle between gradients (degrees)= 2.6632 Pt 31 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.569611 -0.142094 0.009101 2 8 0 2.525468 1.304717 -0.005143 3 7 0 1.421769 -0.685646 0.002964 4 6 0 0.497821 0.366667 -0.001580 5 6 0 1.176851 1.648572 -0.025316 6 8 0 0.695120 2.748735 -0.068014 7 6 0 3.964682 -0.730898 0.026985 8 1 0 4.567202 0.167663 0.008973 9 1 0 4.237348 -1.312792 0.921737 10 1 0 4.245772 -1.354229 -0.836732 11 6 0 -0.838031 0.179272 0.017688 12 16 0 -2.019945 1.467718 0.007252 13 16 0 -1.462008 -1.454809 0.067789 14 6 0 -3.162901 -0.972567 -0.347952 15 6 0 -3.440374 0.358119 0.322372 16 1 0 -3.819083 -1.759147 0.026499 17 1 0 -3.263930 -0.902018 -1.432305 18 1 0 -3.566751 0.237798 1.399426 19 1 0 -4.328620 0.834942 -0.093740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.447555 0.000000 3 N 1.270050 2.275910 0.000000 4 C 2.133370 2.234123 1.400380 0.000000 5 C 2.268799 1.391909 2.347202 1.450836 0.000000 6 O 3.446238 2.332234 3.511129 2.391147 1.201768 7 C 1.514342 2.493210 2.543429 3.636563 3.665599 8 H 2.021465 2.337043 3.259130 4.074258 3.699831 9 H 2.232663 3.262054 3.027366 4.202043 4.362709 10 H 2.234775 3.274291 3.021107 4.207862 4.369609 11 C 3.422773 3.546869 2.419710 1.349070 2.494082 12 S 4.863694 4.548352 4.059851 2.748005 3.202073 13 S 4.240356 4.849770 2.985294 2.676475 4.074705 14 C 5.803350 6.136863 4.607023 3.913363 5.080149 15 C 6.038897 6.049346 4.983162 3.951506 4.806758 16 H 6.590187 7.045679 5.349718 4.812020 6.047693 17 H 6.056842 6.357956 4.905363 4.219871 5.310901 18 H 6.303353 6.342418 5.261956 4.301183 5.149946 19 H 6.967838 6.870740 5.948824 4.849980 5.565689 6 7 8 9 10 6 O 0.000000 7 C 4.775658 0.000000 8 H 4.654125 1.082020 0.000000 9 H 5.479324 1.101602 1.770222 0.000000 10 H 5.480180 1.101617 1.770506 1.758977 0.000000 11 C 2.993332 4.888205 5.405253 5.366846 5.378356 12 S 3.003039 6.375740 6.714213 6.908056 6.923503 13 S 4.726671 5.474913 6.243977 5.764725 5.779881 14 C 5.367567 7.141528 7.821894 7.516086 7.434582 15 C 4.792677 7.490532 8.015970 7.880267 7.959428 16 H 6.380278 7.851388 8.604806 8.118298 8.121023 17 H 5.555480 7.376425 8.034186 7.872701 7.546842 18 H 5.159625 7.716505 8.252241 7.970978 8.280729 19 H 5.375986 8.440692 8.921405 8.889306 8.880580 11 12 13 14 15 11 C 0.000000 12 S 1.748463 0.000000 13 S 1.749879 2.975924 0.000000 14 C 2.620200 2.717998 1.816159 0.000000 15 C 2.626215 1.829790 2.695450 1.515603 0.000000 16 H 3.555870 3.694580 2.377000 1.090640 2.171123 17 H 3.025996 3.038992 2.408897 1.091332 2.167480 18 H 3.059173 2.417326 3.011332 2.163656 1.091098 19 H 3.553383 2.395952 3.672399 2.165782 1.090637 16 17 18 19 16 H 0.000000 17 H 1.780723 0.000000 18 H 2.436470 3.067504 0.000000 19 H 2.646390 2.437694 1.779486 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4864818 0.4970346 0.3772351 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 891.4270247320 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 891.4184772431 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.50481055 A.U. after 10 cycles Convg = 0.8462D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10287996D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160682 0.018559563 -0.000293851 2 8 0.001188045 -0.018792850 -0.000169044 3 7 0.004226928 -0.000699911 0.000474608 4 6 -0.001390100 -0.005827469 -0.000013440 5 6 -0.003463208 -0.008881574 0.000208335 6 8 0.016872100 -0.001696718 0.000711425 7 6 -0.003388933 0.010633123 -0.000202570 8 1 0.013172611 0.000072897 0.000055354 9 1 -0.010988568 0.005615617 -0.001903992 10 1 -0.011267916 0.005726619 0.001581685 11 6 -0.001845101 -0.003065842 -0.000199080 12 16 -0.000002145 -0.001325720 -0.000387528 13 16 -0.001222041 -0.001806786 -0.000158127 14 6 -0.000624937 -0.000128379 0.000113443 15 6 -0.000429533 0.000015637 0.000030950 16 1 -0.001151073 0.000518045 0.000026338 17 1 -0.000076051 -0.000011323 0.000089590 18 1 0.000193552 0.000384710 0.000104136 19 1 0.000035687 0.000710365 -0.000068231 ------------------------------------------------------------------- Cartesian Forces: Max 0.018792850 RMS 0.005574641 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000079558 Magnitude of corrector gradient = 0.0401862025 Magnitude of analytic gradient = 0.0420876182 Magnitude of difference = 0.0031122869 Angle between gradients (degrees)= 3.4332 Pt 31 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.569334 -0.140255 0.009092 2 8 0 2.525577 1.303260 -0.005097 3 7 0 1.421529 -0.685532 0.002929 4 6 0 0.497901 0.367150 -0.001597 5 6 0 1.176609 1.648829 -0.025340 6 8 0 0.694106 2.748716 -0.068065 7 6 0 3.964697 -0.731559 0.026996 8 1 0 4.566180 0.167596 0.008970 9 1 0 4.238353 -1.313335 0.921847 10 1 0 4.246800 -1.354779 -0.836813 11 6 0 -0.837927 0.179610 0.017708 12 16 0 -2.019965 1.467845 0.007302 13 16 0 -1.461831 -1.454590 0.067803 14 6 0 -3.162805 -0.972539 -0.347958 15 6 0 -3.440335 0.358127 0.322365 16 1 0 -3.818949 -1.759179 0.026497 17 1 0 -3.263912 -0.902017 -1.432313 18 1 0 -3.566755 0.237763 1.399412 19 1 0 -4.328608 0.834888 -0.093737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444248 0.000000 3 N 1.270755 2.274704 0.000000 4 C 2.132700 2.233336 1.400446 0.000000 5 C 2.267529 1.392675 2.347344 1.450486 0.000000 6 O 3.445081 2.334008 3.511159 2.390559 1.201826 7 C 1.515585 2.492505 2.543698 3.636846 3.666390 8 H 2.020438 2.335378 3.258326 4.073184 3.699246 9 H 2.234919 3.261808 3.028703 4.203303 4.364155 10 H 2.237078 3.274069 3.022452 4.209141 4.371066 11 C 3.422253 3.546304 2.419469 1.349066 2.493755 12 S 4.862885 4.548538 4.059671 2.747955 3.201860 13 S 4.240426 4.848760 2.984866 2.676583 4.074463 14 C 5.803240 6.136327 4.606692 3.913502 5.079977 15 C 6.038430 6.049183 4.982869 3.951548 4.806556 16 H 6.590248 7.045037 5.349382 4.812198 6.047545 17 H 6.056789 6.357546 4.905115 4.220068 5.310802 18 H 6.302973 6.342274 5.261712 4.301278 5.149809 19 H 6.967286 6.870741 5.948537 4.849995 5.565482 6 7 8 9 10 6 O 0.000000 7 C 4.776830 0.000000 8 H 4.654145 1.081936 0.000000 9 H 5.481046 1.101866 1.770302 0.000000 10 H 5.481904 1.101886 1.770587 1.759168 0.000000 11 C 2.992455 4.888303 5.404127 5.367958 5.379499 12 S 3.002081 6.376044 6.713267 6.909262 6.924744 13 S 4.725918 5.474636 6.242745 5.765539 5.780723 14 C 5.366734 7.141424 7.820774 7.517026 7.435545 15 C 4.791759 7.490604 8.014911 7.881333 7.960514 16 H 6.379476 7.851187 8.603671 8.119147 8.121894 17 H 5.554721 7.376410 8.033164 7.873705 7.547875 18 H 5.158809 7.716597 8.251235 7.972056 8.281820 19 H 5.375039 8.440807 8.920374 8.890393 8.881690 11 12 13 14 15 11 C 0.000000 12 S 1.748391 0.000000 13 S 1.749964 2.975869 0.000000 14 C 2.620346 2.718045 1.816189 0.000000 15 C 2.626254 1.829806 2.695407 1.515595 0.000000 16 H 3.556047 3.694644 2.377076 1.090662 2.171145 17 H 3.026199 3.039102 2.408980 1.091340 2.167484 18 H 3.059247 2.417361 3.011303 2.163634 1.091100 19 H 3.553401 2.395970 3.672358 2.165760 1.090629 16 17 18 19 16 H 0.000000 17 H 1.780707 0.000000 18 H 2.436447 3.067488 0.000000 19 H 2.646392 2.437663 1.779459 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4866648 0.4970761 0.3772711 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 891.4725732413 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 891.4640261114 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.50477949 A.U. after 10 cycles Convg = 0.7926D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10286182D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000170086 0.016694192 -0.000281266 2 8 0.001250127 -0.017538968 -0.000189495 3 7 0.004619559 -0.000217112 0.000483731 4 6 -0.001473800 -0.006100501 -0.000013569 5 6 -0.003885690 -0.009033049 0.000207454 6 8 0.017329987 -0.001774438 0.000720514 7 6 -0.003606931 0.010968185 -0.000204935 8 1 0.013424266 0.000066343 0.000056902 9 1 -0.011154692 0.005729944 -0.001997544 10 1 -0.011440847 0.005847552 0.001669239 11 6 -0.001986099 -0.003063373 -0.000201644 12 16 -0.000032203 -0.001322617 -0.000383076 13 16 -0.001186578 -0.001770807 -0.000171811 14 6 -0.000612397 -0.000127137 0.000118977 15 6 -0.000441866 0.000018496 0.000031399 16 1 -0.001137953 0.000528702 0.000027969 17 1 -0.000066798 -0.000011175 0.000092769 18 1 0.000200154 0.000389210 0.000104660 19 1 0.000031676 0.000716554 -0.000070274 ------------------------------------------------------------------- Cartesian Forces: Max 0.017538968 RMS 0.005485561 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000057650 Magnitude of corrector gradient = 0.0421703181 Magnitude of analytic gradient = 0.0414150737 Magnitude of difference = 0.0021154828 Angle between gradients (degrees)= 2.7095 Pt 31 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09823 NET REACTION COORDINATE UP TO THIS POINT = 3.07550 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.569601 -0.118987 0.008734 2 8 0 2.527136 1.281008 -0.005341 3 7 0 1.427258 -0.686100 0.003548 4 6 0 0.496061 0.359397 -0.001606 5 6 0 1.172059 1.637464 -0.025069 6 8 0 0.716097 2.746523 -0.067140 7 6 0 3.960232 -0.717618 0.026735 8 1 0 4.583469 0.167768 0.009041 9 1 0 4.223942 -1.305954 0.919360 10 1 0 4.232021 -1.347252 -0.834749 11 6 0 -0.840409 0.175597 0.017447 12 16 0 -2.019973 1.466114 0.006793 13 16 0 -1.463427 -1.456944 0.067589 14 6 0 -3.163628 -0.972711 -0.347808 15 6 0 -3.440902 0.358145 0.322407 16 1 0 -3.820454 -1.758502 0.026532 17 1 0 -3.264009 -0.902031 -1.432195 18 1 0 -3.566503 0.238267 1.399550 19 1 0 -4.328569 0.835814 -0.093826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400710 0.000000 3 N 1.275379 2.253736 0.000000 4 C 2.128034 2.230392 1.400078 0.000000 5 C 2.244858 1.401315 2.337712 1.446022 0.000000 6 O 3.413559 2.330540 3.506230 2.398141 1.199868 7 C 1.514113 2.459532 2.533277 3.627844 3.650069 8 H 2.034181 2.338379 3.269677 4.091912 3.714686 9 H 2.230464 3.229023 3.007386 4.185531 4.343920 10 H 2.232430 3.240726 3.001094 4.190964 4.350573 11 C 3.422722 3.544407 2.425908 1.349184 2.487749 12 S 4.855588 4.550892 4.063918 2.748694 3.196787 13 S 4.249577 4.840072 2.992383 2.672728 4.065677 14 C 5.807399 6.130362 4.613223 3.909948 5.071031 15 C 6.037565 6.047857 4.989098 3.950274 4.799667 16 H 6.597054 7.037865 5.356216 4.808179 6.038248 17 H 6.059740 6.351295 4.910802 4.216149 5.301674 18 H 6.301887 6.339832 5.266965 4.299109 5.142107 19 H 6.964691 6.870715 5.954431 4.848972 5.559162 6 7 8 9 10 6 O 0.000000 7 C 4.746947 0.000000 8 H 4.648909 1.082887 0.000000 9 H 5.449837 1.101118 1.769122 0.000000 10 H 5.450683 1.101119 1.769402 1.754614 0.000000 11 C 3.006581 4.883040 5.423891 5.353138 5.364221 12 S 3.021753 6.366470 6.729870 6.892286 6.907290 13 S 4.736835 5.473970 6.261634 5.752779 5.767528 14 C 5.381797 7.138259 7.838721 7.502863 7.421120 15 C 4.810066 7.484750 8.032744 7.866092 7.944882 16 H 6.394085 7.850001 8.621876 8.106432 8.108840 17 H 5.569252 7.372391 8.050127 7.858904 7.532970 18 H 5.175248 7.710388 8.268043 7.956521 8.265770 19 H 5.394458 8.433974 8.937634 8.874635 8.865577 11 12 13 14 15 11 C 0.000000 12 S 1.748404 0.000000 13 S 1.748100 2.976189 0.000000 14 C 2.617130 2.716902 1.815963 0.000000 15 C 2.624669 1.829275 2.696273 1.515668 0.000000 16 H 3.552673 3.693273 2.376594 1.090421 2.170668 17 H 3.022678 3.037503 2.408190 1.091314 2.167479 18 H 3.057078 2.416430 3.011776 2.163802 1.091047 19 H 3.551834 2.395207 3.673123 2.166185 1.090583 16 17 18 19 16 H 0.000000 17 H 1.780746 0.000000 18 H 2.436546 3.067664 0.000000 19 H 2.646346 2.438160 1.779882 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4951181 0.4966914 0.3775839 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.4300141889 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.4214525701 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.50815482 A.U. after 13 cycles Convg = 0.7079D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10895621D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 1.92D-10 1.67D-07 XBig12= 1.72D-01 1.54D-01. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 1.92D-10 1.67D-07 XBig12= 3.15D-02 4.84D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 1.92D-10 1.67D-07 XBig12= 5.84D-04 5.35D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 1.92D-10 1.67D-07 XBig12= 1.05D-05 5.26D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 1.92D-10 1.67D-07 XBig12= 1.00D-07 4.34D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 35 vectors produced by pass 5 Test12= 1.92D-10 1.67D-07 XBig12= 8.03D-10 4.26D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 6 Test12= 1.92D-10 1.67D-07 XBig12= 5.78D-12 2.71D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 308 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001077716 0.001616169 -0.000116276 2 8 0.000222900 -0.002963475 -0.000320330 3 7 0.003825577 -0.000932527 0.000430029 4 6 -0.000894800 -0.005466829 0.000057832 5 6 -0.002026453 -0.005146651 0.000182064 6 8 0.014890393 -0.002040747 0.000687369 7 6 -0.001690766 0.009185995 -0.000171548 8 1 0.011715589 -0.000140192 0.000053825 9 1 -0.010718656 0.005580891 -0.001540257 10 1 -0.010979934 0.005673623 0.001225808 11 6 -0.001485137 -0.003153351 -0.000200874 12 16 0.000116390 -0.001387050 -0.000452209 13 16 -0.001521301 -0.002040040 -0.000138147 14 6 -0.000793441 -0.000197550 0.000093957 15 6 -0.000426544 -0.000027589 0.000043228 16 1 -0.001289700 0.000432627 0.000018679 17 1 -0.000133457 -0.000009697 0.000084984 18 1 0.000131226 0.000370413 0.000111687 19 1 -0.000019600 0.000645980 -0.000049822 ------------------------------------------------------------------- Cartesian Forces: Max 0.014890393 RMS 0.003901079 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.570155 -0.123053 0.008764 2 8 0 2.526728 1.284911 -0.005434 3 7 0 1.427495 -0.686680 0.003600 4 6 0 0.496089 0.358776 -0.001570 5 6 0 1.172773 1.637669 -0.025033 6 8 0 0.717492 2.746455 -0.067049 7 6 0 3.960664 -0.716851 0.026720 8 1 0 4.584798 0.167700 0.009049 9 1 0 4.222304 -1.305071 0.919284 10 1 0 4.230350 -1.346365 -0.834722 11 6 0 -0.840409 0.175001 0.017412 12 16 0 -2.019906 1.465849 0.006688 13 16 0 -1.463832 -1.457404 0.067583 14 6 0 -3.163836 -0.972773 -0.347804 15 6 0 -3.440971 0.358119 0.322419 16 1 0 -3.820735 -1.758467 0.026531 17 1 0 -3.264059 -0.902032 -1.432183 18 1 0 -3.566508 0.238322 1.399572 19 1 0 -4.328595 0.835895 -0.093828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408705 0.000000 3 N 1.274118 2.257336 0.000000 4 C 2.129323 2.231868 1.400186 0.000000 5 C 2.248101 1.399292 2.338440 1.447072 0.000000 6 O 3.416458 2.326638 3.506496 2.398816 1.199355 7 C 1.512096 2.462571 2.533455 3.627817 3.649491 8 H 2.035516 2.341799 3.270866 4.093185 3.715358 9 H 2.226165 3.230803 3.005303 4.183424 4.341785 10 H 2.228050 3.242477 2.998994 4.188837 4.348429 11 C 3.423574 3.545425 2.426123 1.349207 2.488795 12 S 4.857291 4.550249 4.064230 2.748802 3.197456 13 S 4.249354 4.842540 2.992972 2.672935 4.066908 14 C 5.807566 6.131629 4.613638 3.909982 5.071959 15 C 6.038505 6.048129 4.989510 3.950369 4.800480 16 H 6.596846 7.039422 5.356600 4.808168 6.039166 17 H 6.059801 6.352286 4.911061 4.216041 5.302417 18 H 6.302664 6.340104 5.267298 4.299116 5.142806 19 H 6.965835 6.870581 5.954855 4.849096 5.559912 6 7 8 9 10 6 O 0.000000 7 C 4.745677 0.000000 8 H 4.648852 1.082722 0.000000 9 H 5.447149 1.100513 1.768894 0.000000 10 H 5.447997 1.100499 1.769173 1.754510 0.000000 11 C 3.007751 4.883215 5.425219 5.351173 5.362209 12 S 3.023034 6.366459 6.731071 6.890284 6.905231 13 S 4.738010 5.474966 6.263411 5.751586 5.766298 14 C 5.382954 7.138927 7.840240 7.501400 7.419613 15 C 4.811305 7.485132 8.034142 7.864365 7.943136 16 H 6.395201 7.850805 8.623422 8.105125 8.107500 17 H 5.570260 7.372877 8.051461 7.857319 7.531305 18 H 5.176328 7.710733 8.269361 7.954768 8.264036 19 H 5.395734 8.434297 8.938996 8.872880 8.863787 11 12 13 14 15 11 C 0.000000 12 S 1.748604 0.000000 13 S 1.748119 2.976296 0.000000 14 C 2.617075 2.716822 1.815882 0.000000 15 C 2.624783 1.829257 2.696321 1.515677 0.000000 16 H 3.552566 3.693183 2.376408 1.090393 2.170647 17 H 3.022483 3.037289 2.408018 1.091296 2.167465 18 H 3.057121 2.416387 3.011798 2.163843 1.091040 19 H 3.551985 2.395201 3.673165 2.166206 1.090600 16 17 18 19 16 H 0.000000 17 H 1.780791 0.000000 18 H 2.436604 3.067689 0.000000 19 H 2.646342 2.438201 1.779919 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4944117 0.4966036 0.3774879 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.2890866504 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.2805248819 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.50826588 A.U. after 11 cycles Convg = 0.4939D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10863919D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000843659 0.006389754 -0.000155610 2 8 0.000283189 -0.006880198 -0.000263632 3 7 0.003378806 -0.001394389 0.000414266 4 6 -0.000843196 -0.005042942 0.000054605 5 6 -0.001139064 -0.005849069 0.000209762 6 8 0.013810422 -0.001174513 0.000646647 7 6 -0.001706947 0.008638632 -0.000165051 8 1 0.011443104 0.000030882 0.000047808 9 1 -0.010359836 0.005314109 -0.001337982 10 1 -0.010608850 0.005391828 0.001034202 11 6 -0.001216894 -0.003152159 -0.000194340 12 16 0.000199491 -0.001369116 -0.000462632 13 16 -0.001513757 -0.002080523 -0.000108025 14 6 -0.000824777 -0.000202200 0.000081899 15 6 -0.000379099 -0.000025278 0.000041188 16 1 -0.001307669 0.000418743 0.000012046 17 1 -0.000160542 -0.000013056 0.000073037 18 1 0.000111133 0.000360336 0.000117529 19 1 -0.000009173 0.000639159 -0.000045716 ------------------------------------------------------------------- Cartesian Forces: Max 0.013810422 RMS 0.003904428 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000080203 Magnitude of corrector gradient = 0.0297794891 Magnitude of analytic gradient = 0.0294777846 Magnitude of difference = 0.0009768612 Angle between gradients (degrees)= 1.7968 Pt 32 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.570555 -0.126691 0.008798 2 8 0 2.526372 1.288618 -0.005506 3 7 0 1.427513 -0.687283 0.003631 4 6 0 0.496224 0.358454 -0.001534 5 6 0 1.173712 1.638058 -0.024999 6 8 0 0.717987 2.746590 -0.066987 7 6 0 3.961155 -0.716573 0.026713 8 1 0 4.585635 0.167682 0.009051 9 1 0 4.221147 -1.304489 0.919368 10 1 0 4.229172 -1.345788 -0.834840 11 6 0 -0.840254 0.174514 0.017388 12 16 0 -2.019757 1.465637 0.006586 13 16 0 -1.464168 -1.457831 0.067595 14 6 0 -3.164043 -0.972834 -0.347808 15 6 0 -3.440988 0.358102 0.322429 16 1 0 -3.821000 -1.758451 0.026525 17 1 0 -3.264127 -0.902037 -1.432183 18 1 0 -3.566531 0.238362 1.399594 19 1 0 -4.328604 0.835959 -0.093823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416071 0.000000 3 N 1.273120 2.260920 0.000000 4 C 2.130334 2.233097 1.400319 0.000000 5 C 2.250923 1.397204 2.339326 1.448077 0.000000 6 O 3.419575 2.323729 3.507121 2.399303 1.199288 7 C 1.510645 2.465852 2.533916 3.627978 3.649219 8 H 2.036469 2.344627 3.271808 4.093872 3.715426 9 H 2.222791 3.232933 3.003981 4.181924 4.340193 10 H 2.224620 3.244598 2.997658 4.187331 4.346840 11 C 3.424093 3.546255 2.426036 1.349209 2.489943 12 S 4.858650 4.549591 4.064326 2.748833 3.198277 13 S 4.249045 4.844867 2.993269 2.673352 4.068355 14 C 5.807644 6.132875 4.613831 3.910216 5.073172 15 C 6.039209 6.048371 4.989666 3.950518 4.801505 16 H 6.596585 7.040937 5.356754 4.808378 6.040371 17 H 6.059794 6.353287 4.911127 4.216140 5.303458 18 H 6.303285 6.340411 5.267448 4.299251 5.143784 19 H 6.966752 6.870473 5.955053 4.849278 5.560898 6 7 8 9 10 6 O 0.000000 7 C 4.745567 0.000000 8 H 4.649220 1.082679 0.000000 9 H 5.445756 1.100034 1.768846 0.000000 10 H 5.446612 1.100009 1.769127 1.754712 0.000000 11 C 3.008457 4.883405 5.425900 5.349653 5.360662 12 S 3.023491 6.366612 6.731709 6.888806 6.903712 13 S 4.738889 5.475880 6.264650 5.750812 5.765507 14 C 5.383599 7.139634 7.841278 7.500450 7.418620 15 C 4.811818 7.485592 8.034995 7.863133 7.941906 16 H 6.395823 7.851588 8.624489 8.104281 8.106634 17 H 5.570770 7.373430 8.052343 7.856277 7.530158 18 H 5.176791 7.711210 8.270213 7.953548 8.262882 19 H 5.396232 8.434749 8.939846 8.871658 8.862543 11 12 13 14 15 11 C 0.000000 12 S 1.748812 0.000000 13 S 1.748239 2.976418 0.000000 14 C 2.617206 2.716823 1.815862 0.000000 15 C 2.624990 1.829286 2.696362 1.515688 0.000000 16 H 3.552645 3.693185 2.376281 1.090373 2.170661 17 H 3.022479 3.037168 2.407923 1.091282 2.167463 18 H 3.057312 2.416441 3.011847 2.163888 1.091047 19 H 3.552248 2.395277 3.673217 2.166205 1.090631 16 17 18 19 16 H 0.000000 17 H 1.780837 0.000000 18 H 2.436665 3.067722 0.000000 19 H 2.646339 2.438227 1.779936 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4935506 0.4965406 0.3773968 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.1393742760 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.1308125058 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.50824425 A.U. after 11 cycles Convg = 0.4211D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10816473D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000657048 0.010238990 -0.000190117 2 8 0.000414655 -0.010254386 -0.000214778 3 7 0.003193054 -0.001567379 0.000403144 4 6 -0.000809553 -0.004749654 0.000048600 5 6 -0.000807617 -0.006113035 0.000216298 6 8 0.013194572 -0.000860567 0.000628069 7 6 -0.001788646 0.008348552 -0.000162418 8 1 0.011218551 0.000108478 0.000044039 9 1 -0.010065901 0.005094005 -0.001197830 10 1 -0.010305525 0.005160910 0.000902819 11 6 -0.001083268 -0.003108264 -0.000188288 12 16 0.000238415 -0.001392159 -0.000462047 13 16 -0.001505058 -0.002070604 -0.000089378 14 6 -0.000813683 -0.000194736 0.000078381 15 6 -0.000361967 -0.000023798 0.000037132 16 1 -0.001321312 0.000408865 0.000008558 17 1 -0.000174977 -0.000013543 0.000068697 18 1 0.000110230 0.000354373 0.000110960 19 1 0.000010982 0.000633952 -0.000041843 ------------------------------------------------------------------- Cartesian Forces: Max 0.013194572 RMS 0.004069875 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000308623 Magnitude of corrector gradient = 0.0272472214 Magnitude of analytic gradient = 0.0307268828 Magnitude of difference = 0.0062875997 Angle between gradients (degrees)= 10.3843 Pt 32 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.570059 -0.122509 0.008766 2 8 0 2.526620 1.284613 -0.005418 3 7 0 1.427317 -0.686675 0.003580 4 6 0 0.496177 0.359093 -0.001573 5 6 0 1.172837 1.637968 -0.025043 6 8 0 0.716848 2.746445 -0.067071 7 6 0 3.960826 -0.717297 0.026727 8 1 0 4.584166 0.167606 0.009048 9 1 0 4.222807 -1.305338 0.919363 10 1 0 4.230865 -1.346635 -0.834786 11 6 0 -0.840293 0.175140 0.017422 12 16 0 -2.019863 1.465919 0.006703 13 16 0 -1.463755 -1.457336 0.067593 14 6 0 -3.163814 -0.972768 -0.347811 15 6 0 -3.440930 0.358128 0.322417 16 1 0 -3.820689 -1.758491 0.026529 17 1 0 -3.264067 -0.902036 -1.432192 18 1 0 -3.566524 0.238305 1.399570 19 1 0 -4.328586 0.835866 -0.093822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407864 0.000000 3 N 1.274429 2.257105 0.000000 4 C 2.129092 2.231435 1.400243 0.000000 5 C 2.247810 1.399276 2.338705 1.447045 0.000000 6 O 3.416290 2.327236 3.506575 2.398423 1.199339 7 C 1.512722 2.462848 2.533799 3.628113 3.650046 8 H 2.034894 2.341240 3.270401 4.092485 3.714874 9 H 2.227071 3.231116 3.006021 4.184044 4.342495 10 H 2.228978 3.242803 2.999715 4.189469 4.349147 11 C 3.423328 3.545075 2.425896 1.349204 2.488847 12 S 4.857004 4.550113 4.064077 2.748743 3.197490 13 S 4.249339 4.842181 2.992711 2.673114 4.067076 14 C 5.807528 6.131398 4.613438 3.910150 5.072146 15 C 6.038326 6.047934 4.989299 3.950416 4.800580 16 H 6.596849 7.039164 5.356387 4.808356 6.039362 17 H 6.059790 6.352100 4.910897 4.216225 5.302622 18 H 6.302553 6.339966 5.267146 4.299225 5.142968 19 H 6.965653 6.870447 5.954666 4.849141 5.560014 6 7 8 9 10 6 O 0.000000 7 C 4.746546 0.000000 8 H 4.648908 1.082552 0.000000 9 H 5.448095 1.100557 1.768847 0.000000 10 H 5.448946 1.100541 1.769125 1.754653 0.000000 11 C 3.007231 4.883367 5.424471 5.351663 5.362715 12 S 3.022380 6.366747 6.730439 6.890844 6.905807 13 S 4.737610 5.474980 6.262684 5.752009 5.766736 14 C 5.382463 7.139050 7.839578 7.501899 7.420121 15 C 4.810705 7.485316 8.033471 7.864879 7.943663 16 H 6.394721 7.850863 8.622745 8.105574 8.107960 17 H 5.569799 7.373035 8.050843 7.857846 7.531838 18 H 5.175818 7.710958 8.268755 7.955320 8.264603 19 H 5.395131 8.434524 8.938361 8.873422 8.864342 11 12 13 14 15 11 C 0.000000 12 S 1.748602 0.000000 13 S 1.748199 2.976304 0.000000 14 C 2.617219 2.716891 1.815920 0.000000 15 C 2.624847 1.829292 2.696306 1.515679 0.000000 16 H 3.552713 3.693262 2.376450 1.090401 2.170677 17 H 3.022643 3.037379 2.408077 1.091300 2.167475 18 H 3.057231 2.416460 3.011810 2.163842 1.091049 19 H 3.552059 2.395261 3.673158 2.166187 1.090607 16 17 18 19 16 H 0.000000 17 H 1.780789 0.000000 18 H 2.436603 3.067691 0.000000 19 H 2.646343 2.438183 1.779898 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4943569 0.4966257 0.3774974 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.2962222510 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.2876607726 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.50820093 A.U. after 11 cycles Convg = 0.4556D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10855093D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000787565 0.005586126 -0.000151750 2 8 0.000467059 -0.006410450 -0.000269678 3 7 0.003630701 -0.001103923 0.000418853 4 6 -0.000900237 -0.005196744 0.000053580 5 6 -0.001426967 -0.006091445 0.000212803 6 8 0.013995932 -0.001086915 0.000646294 7 6 -0.001961660 0.008819544 -0.000165011 8 1 0.011621702 0.000091810 0.000047205 9 1 -0.010410870 0.005338480 -0.001355789 10 1 -0.010662364 0.005416874 0.001048944 11 6 -0.001288211 -0.003129755 -0.000195424 12 16 0.000176819 -0.001382093 -0.000457220 13 16 -0.001492348 -0.002051233 -0.000116303 14 6 -0.000802977 -0.000195321 0.000086171 15 6 -0.000390669 -0.000021208 0.000040365 16 1 -0.001302654 0.000423551 0.000014125 17 1 -0.000156170 -0.000013141 0.000075403 18 1 0.000118972 0.000363418 0.000113188 19 1 -0.000003622 0.000642427 -0.000045756 ------------------------------------------------------------------- Cartesian Forces: Max 0.013995932 RMS 0.003918702 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000303644 Magnitude of corrector gradient = 0.0310058071 Magnitude of analytic gradient = 0.0295855542 Magnitude of difference = 0.0053509079 Angle between gradients (degrees)= 9.7713 Pt 32 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.570226 -0.124324 0.008781 2 8 0 2.526539 1.286164 -0.005445 3 7 0 1.427379 -0.686673 0.003592 4 6 0 0.496095 0.358846 -0.001569 5 6 0 1.172876 1.637854 -0.025036 6 8 0 0.717264 2.746464 -0.067061 7 6 0 3.960797 -0.717055 0.026724 8 1 0 4.584535 0.167649 0.009049 9 1 0 4.222482 -1.305134 0.919265 10 1 0 4.230531 -1.346424 -0.834697 11 6 0 -0.840388 0.175054 0.017415 12 16 0 -2.019901 1.465911 0.006698 13 16 0 -1.463793 -1.457367 0.067579 14 6 0 -3.163823 -0.972772 -0.347808 15 6 0 -3.440953 0.358125 0.322421 16 1 0 -3.820695 -1.758478 0.026533 17 1 0 -3.264055 -0.902034 -1.432186 18 1 0 -3.566518 0.238314 1.399573 19 1 0 -4.328598 0.835879 -0.093826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411237 0.000000 3 N 1.273721 2.258389 0.000000 4 C 2.129691 2.232182 1.400152 0.000000 5 C 2.249222 1.398739 2.338593 1.447220 0.000000 6 O 3.417696 2.325886 3.506521 2.398734 1.199319 7 C 1.511733 2.463943 2.533706 3.628019 3.649763 8 H 2.035360 2.342357 3.270709 4.092923 3.715115 9 H 2.225588 3.232048 3.005587 4.183625 4.342001 10 H 2.227464 3.243728 2.999277 4.189041 4.348646 11 C 3.423740 3.545601 2.426012 1.349195 2.488940 12 S 4.857789 4.550007 4.064156 2.748799 3.197561 13 S 4.248973 4.843041 2.992814 2.672933 4.067062 14 C 5.807438 6.131901 4.613509 3.909998 5.072130 15 C 6.038659 6.048116 4.989380 3.950357 4.800610 16 H 6.596563 7.039761 5.356451 4.808173 6.039328 17 H 6.059708 6.352541 4.910946 4.216066 5.302590 18 H 6.302812 6.340142 5.267197 4.299134 5.142964 19 H 6.966082 6.870478 5.954740 4.849097 5.560047 6 7 8 9 10 6 O 0.000000 7 C 4.746079 0.000000 8 H 4.648857 1.082618 0.000000 9 H 5.447461 1.100429 1.768803 0.000000 10 H 5.448307 1.100413 1.769080 1.754466 0.000000 11 C 3.007585 4.883372 5.424935 5.351350 5.362389 12 S 3.022801 6.366669 6.730829 6.890486 6.905438 13 S 4.737862 5.475026 6.263097 5.751718 5.766432 14 C 5.382785 7.139038 7.839959 7.501562 7.419781 15 C 4.811095 7.485276 8.033863 7.864533 7.943304 16 H 6.395024 7.850871 8.623118 8.105256 8.107635 17 H 5.570100 7.373000 8.051196 7.857483 7.531488 18 H 5.176159 7.710895 8.269112 7.954963 8.264220 19 H 5.395533 8.434466 8.938740 8.873064 8.863974 11 12 13 14 15 11 C 0.000000 12 S 1.748621 0.000000 13 S 1.748127 2.976325 0.000000 14 C 2.617105 2.716874 1.815896 0.000000 15 C 2.624782 1.829279 2.696315 1.515683 0.000000 16 H 3.552584 3.693228 2.376413 1.090388 2.170659 17 H 3.022519 3.037346 2.408035 1.091296 2.167473 18 H 3.057146 2.416427 3.011809 2.163847 1.091045 19 H 3.551996 2.395231 3.673165 2.166201 1.090607 16 17 18 19 16 H 0.000000 17 H 1.780787 0.000000 18 H 2.436601 3.067693 0.000000 19 H 2.646345 2.438197 1.779914 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4941182 0.4966107 0.3774733 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.2516566461 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.2430952480 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.50820305 A.U. after 10 cycles Convg = 0.8015D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10848036D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000801911 0.007697070 -0.000167812 2 8 0.000332478 -0.007999272 -0.000249019 3 7 0.003271129 -0.001571558 0.000413036 4 6 -0.000868315 -0.004988367 0.000053619 5 6 -0.000926943 -0.005936130 0.000213356 6 8 0.013633728 -0.001026789 0.000640061 7 6 -0.001728778 0.008543222 -0.000163455 8 1 0.011453238 0.000097367 0.000046323 9 1 -0.010323118 0.005278075 -0.001302313 10 1 -0.010570555 0.005352906 0.000999395 11 6 -0.001182600 -0.003162797 -0.000194320 12 16 0.000199757 -0.001377142 -0.000460964 13 16 -0.001533302 -0.002088413 -0.000106357 14 6 -0.000816490 -0.000197013 0.000080680 15 6 -0.000381689 -0.000024569 0.000040892 16 1 -0.001309703 0.000416597 0.000013920 17 1 -0.000159913 -0.000012799 0.000073528 18 1 0.000113533 0.000360872 0.000114571 19 1 -0.000004369 0.000638739 -0.000045142 ------------------------------------------------------------------- Cartesian Forces: Max 0.013633728 RMS 0.003962327 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000044901 Magnitude of corrector gradient = 0.0295252346 Magnitude of analytic gradient = 0.0299149158 Magnitude of difference = 0.0018627072 Angle between gradients (degrees)= 3.5122 Pt 32 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09589 NET REACTION COORDINATE UP TO THIS POINT = 3.17139 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.571375 -0.109081 0.008469 2 8 0 2.527497 1.270462 -0.005846 3 7 0 1.433388 -0.688983 0.004304 4 6 0 0.494805 0.350398 -0.001475 5 6 0 1.170806 1.627602 -0.024668 6 8 0 0.740665 2.744576 -0.065934 7 6 0 3.957605 -0.702221 0.026438 8 1 0 4.604211 0.167743 0.009127 9 1 0 4.204721 -1.296167 0.917234 10 1 0 4.212349 -1.337346 -0.833188 11 6 0 -0.842291 0.169597 0.017085 12 16 0 -2.019426 1.463391 0.005863 13 16 0 -1.466444 -1.461043 0.067430 14 6 0 -3.165292 -0.973130 -0.347666 15 6 0 -3.441585 0.358079 0.322484 16 1 0 -3.823091 -1.757761 0.026539 17 1 0 -3.264394 -0.902060 -1.432068 18 1 0 -3.566330 0.238941 1.399767 19 1 0 -4.328569 0.837003 -0.093894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.380314 0.000000 3 N 1.277231 2.244238 0.000000 4 C 2.126820 2.231228 1.400459 0.000000 5 C 2.231313 1.403038 2.331599 1.445257 0.000000 6 O 3.391223 2.317195 3.503445 2.407632 1.197645 7 C 1.507903 2.436745 2.524348 3.619360 3.632759 8 H 2.051598 2.351373 3.284528 4.113477 3.731032 9 H 2.214237 3.201990 2.980335 4.161572 4.317435 10 H 2.215810 3.213079 2.973952 4.166576 4.323841 11 C 3.425033 3.545124 2.432291 1.349392 2.485977 12 S 4.852641 4.551030 4.068739 2.749575 3.194602 13 S 4.258552 4.839221 3.001514 2.670686 4.062426 14 C 5.812294 6.128491 4.620874 3.907414 5.066546 15 C 6.039250 6.047330 4.996293 3.949706 4.796495 16 H 6.603610 7.035706 5.364080 4.805137 6.033433 17 H 6.063017 6.348226 4.917085 4.212698 5.296317 18 H 6.303035 6.338337 5.273096 4.297525 5.137884 19 H 6.965255 6.870319 5.961411 4.848738 5.556345 6 7 8 9 10 6 O 0.000000 7 C 4.715681 0.000000 8 H 4.644641 1.084083 0.000000 9 H 5.412384 1.098798 1.768412 0.000000 10 H 5.413257 1.098742 1.768712 1.750923 0.000000 11 C 3.023765 4.878438 5.446508 5.332078 5.342586 12 S 3.043796 6.357295 6.749169 6.869189 6.883542 13 S 4.751458 5.477025 6.285634 5.736851 5.751096 14 C 5.399742 7.137857 7.860921 7.484745 7.402565 15 C 4.830886 7.480635 8.054146 7.845779 7.924188 16 H 6.411510 7.851967 8.644495 8.090251 8.092229 17 H 5.586124 7.370512 8.070717 7.839785 7.513309 18 H 5.193909 7.705934 8.288347 7.935907 8.244914 19 H 5.416341 8.428782 8.958409 8.853803 8.844299 11 12 13 14 15 11 C 0.000000 12 S 1.749193 0.000000 13 S 1.746737 2.976893 0.000000 14 C 2.614422 2.715626 1.815612 0.000000 15 C 2.623952 1.828798 2.697302 1.515769 0.000000 16 H 3.549643 3.691809 2.375604 1.090126 2.170232 17 H 3.019119 3.035284 2.406986 1.091238 2.167441 18 H 3.055652 2.415607 3.012406 2.164133 1.091006 19 H 3.551321 2.394672 3.674071 2.166609 1.090632 16 17 18 19 16 H 0.000000 17 H 1.780983 0.000000 18 H 2.436904 3.067954 0.000000 19 H 2.646282 2.438753 1.780368 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5008927 0.4960261 0.3775598 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.8998161711 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.8912389138 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51059002 A.U. after 13 cycles Convg = 0.8509D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11261128D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001207330 -0.004279961 -0.000026042 2 8 -0.000386620 0.003842306 -0.000329829 3 7 0.002621783 -0.001733252 0.000337259 4 6 -0.000085988 -0.003971119 0.000110888 5 6 0.000567845 -0.002446977 0.000186836 6 8 0.010376368 -0.001079063 0.000583006 7 6 0.000014685 0.006393168 -0.000126041 8 1 0.009127464 -0.000203071 0.000039037 9 1 -0.009234858 0.004685466 -0.000647489 10 1 -0.009439842 0.004719770 0.000376478 11 6 -0.000505236 -0.003050176 -0.000173321 12 16 0.000459268 -0.001461973 -0.000529081 13 16 -0.001714631 -0.002263274 -0.000034222 14 6 -0.000980976 -0.000264399 0.000052844 15 6 -0.000299088 -0.000063831 0.000043887 16 1 -0.001482679 0.000308273 -0.000012960 17 1 -0.000272019 -0.000017691 0.000050974 18 1 0.000033950 0.000324586 0.000113750 19 1 -0.000006755 0.000561218 -0.000015973 ------------------------------------------------------------------- Cartesian Forces: Max 0.010376368 RMS 0.003088575 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.571986 -0.114837 0.008525 2 8 0 2.526901 1.276486 -0.005960 3 7 0 1.433368 -0.690074 0.004348 4 6 0 0.495181 0.350073 -0.001409 5 6 0 1.172667 1.628605 -0.024611 6 8 0 0.741068 2.744835 -0.065830 7 6 0 3.958653 -0.701996 0.026429 8 1 0 4.605393 0.167678 0.009130 9 1 0 4.202846 -1.295268 0.917532 10 1 0 4.210445 -1.336468 -0.833541 11 6 0 -0.841888 0.168758 0.017047 12 16 0 -2.019137 1.462939 0.005671 13 16 0 -1.467091 -1.461830 0.067472 14 6 0 -3.165678 -0.973243 -0.347675 15 6 0 -3.441619 0.358035 0.322500 16 1 0 -3.823610 -1.757746 0.026522 17 1 0 -3.264535 -0.902066 -1.432069 18 1 0 -3.566372 0.239009 1.399801 19 1 0 -4.328578 0.837109 -0.093882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.392129 0.000000 3 N 1.275682 2.250173 0.000000 4 C 2.128229 2.232969 1.400762 0.000000 5 C 2.235795 1.399387 2.333468 1.447125 0.000000 6 O 3.396397 2.312754 3.504683 2.408214 1.197475 7 C 1.505962 2.442408 2.525410 3.619843 3.632633 8 H 2.052940 2.355805 3.285956 4.114271 3.730825 9 H 2.208940 3.205550 2.978284 4.159132 4.314933 10 H 2.210431 3.216635 2.971875 4.164139 4.321356 11 C 3.425644 3.546313 2.431984 1.349433 2.488237 12 S 4.854667 4.549875 4.068815 2.749602 3.196244 13 S 4.258169 4.843113 3.002041 2.671750 4.065414 14 C 5.812445 6.130539 4.621182 3.908062 5.069045 15 C 6.040333 6.047699 4.996523 3.950110 4.798590 16 H 6.603266 7.038225 5.364348 4.805792 6.035957 17 H 6.063003 6.349851 4.917166 4.213087 5.298490 18 H 6.303990 6.338809 5.273318 4.297899 5.139886 19 H 6.966669 6.870108 5.961708 4.849166 5.558324 6 7 8 9 10 6 O 0.000000 7 C 4.716144 0.000000 8 H 4.645468 1.083930 0.000000 9 H 5.410485 1.098029 1.768460 0.000000 10 H 5.411376 1.097954 1.768766 1.751575 0.000000 11 C 3.024697 4.878883 5.447288 5.329502 5.339970 12 S 3.044191 6.357778 6.749971 6.866751 6.881035 13 S 4.752869 5.478844 6.287588 5.735724 5.749953 14 C 5.400575 7.139301 7.862478 7.483287 7.401026 15 C 4.831406 7.481667 8.055361 7.843807 7.922238 16 H 6.412336 7.853548 8.646135 8.088991 8.090935 17 H 5.586712 7.371681 8.071999 7.838176 7.511476 18 H 5.194351 7.706987 8.289560 7.933936 8.243108 19 H 5.416781 8.429800 8.959609 8.851847 8.842311 11 12 13 14 15 11 C 0.000000 12 S 1.749556 0.000000 13 S 1.747065 2.977053 0.000000 14 C 2.614801 2.715584 1.815561 0.000000 15 C 2.624448 1.828838 2.697352 1.515777 0.000000 16 H 3.549954 3.691797 2.375379 1.090111 2.170265 17 H 3.019241 3.035023 2.406816 1.091215 2.167424 18 H 3.056101 2.415686 3.012463 2.164205 1.091013 19 H 3.551902 2.394806 3.674135 2.166593 1.090680 16 17 18 19 16 H 0.000000 17 H 1.781079 0.000000 18 H 2.437026 3.068004 0.000000 19 H 2.646273 2.438784 1.780385 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4993916 0.4959108 0.3773987 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.6358607737 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.6272836152 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51073217 A.U. after 11 cycles Convg = 0.8828D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11127593D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000896002 0.002778094 -0.000093761 2 8 0.000005296 -0.002548371 -0.000239231 3 7 0.002446541 -0.001804524 0.000321691 4 6 -0.000116502 -0.003535762 0.000097067 5 6 0.000847907 -0.003328816 0.000203901 6 8 0.009485768 -0.000381897 0.000549165 7 6 -0.000365507 0.006052835 -0.000123088 8 1 0.008856111 -0.000056511 0.000032498 9 1 -0.008738519 0.004313417 -0.000443187 10 1 -0.008928842 0.004330827 0.000186160 11 6 -0.000302147 -0.002953648 -0.000161886 12 16 0.000520623 -0.001487124 -0.000527292 13 16 -0.001643515 -0.002210827 -0.000002702 14 6 -0.000963649 -0.000255695 0.000049625 15 6 -0.000264400 -0.000062415 0.000036118 16 1 -0.001496351 0.000299471 -0.000022711 17 1 -0.000297257 -0.000018713 0.000042935 18 1 0.000032441 0.000313277 0.000105915 19 1 0.000026000 0.000556384 -0.000011216 ------------------------------------------------------------------- Cartesian Forces: Max 0.009485768 RMS 0.002875248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000208040 Magnitude of corrector gradient = 0.0218835503 Magnitude of analytic gradient = 0.0217076478 Magnitude of difference = 0.0017068744 Angle between gradients (degrees)= 4.4643 Pt 33 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.572206 -0.116732 0.008546 2 8 0 2.526744 1.278717 -0.005992 3 7 0 1.433296 -0.690535 0.004353 4 6 0 0.495523 0.350247 -0.001372 5 6 0 1.173758 1.629385 -0.024582 6 8 0 0.740452 2.745133 -0.065789 7 6 0 3.959249 -0.702313 0.026430 8 1 0 4.605523 0.167624 0.009128 9 1 0 4.202255 -1.295073 0.917899 10 1 0 4.209853 -1.336299 -0.833926 11 6 0 -0.841495 0.168385 0.017038 12 16 0 -2.018893 1.462650 0.005553 13 16 0 -1.467408 -1.462244 0.067523 14 6 0 -3.165904 -0.973315 -0.347682 15 6 0 -3.441601 0.358005 0.322503 16 1 0 -3.823942 -1.757756 0.026500 17 1 0 -3.264651 -0.902073 -1.432077 18 1 0 -3.566407 0.239035 1.399814 19 1 0 -4.328557 0.837158 -0.093867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.396264 0.000000 3 N 1.275298 2.252485 0.000000 4 C 2.128563 2.233370 1.400956 0.000000 5 C 2.237337 1.397815 2.334572 1.448012 0.000000 6 O 3.398694 2.311881 3.505534 2.408240 1.197642 7 C 1.505694 2.444914 2.526078 3.620229 3.632958 8 H 2.053103 2.357133 3.286257 4.114069 3.730267 9 H 2.207368 3.207071 2.977780 4.158365 4.314223 10 H 2.208844 3.218174 2.971363 4.163392 4.320671 11 C 3.425598 3.546605 2.431579 1.349455 2.489478 12 S 4.855167 4.549372 4.068638 2.749505 3.197144 13 S 4.258211 4.844741 3.002266 2.672632 4.067236 14 C 5.812620 6.131447 4.621313 3.908682 5.070612 15 C 6.040680 6.047872 4.996526 3.950430 4.799835 16 H 6.603333 7.039350 5.364513 4.806478 6.037578 17 H 6.063090 6.350577 4.917193 4.213565 5.299887 18 H 6.304345 6.339063 5.273371 4.298251 5.141123 19 H 6.967132 6.870069 5.961748 4.849473 5.559487 6 7 8 9 10 6 O 0.000000 7 C 4.717420 0.000000 8 H 4.646282 1.083863 0.000000 9 H 5.410637 1.097785 1.768607 0.000000 10 H 5.411550 1.097703 1.768920 1.752326 0.000000 11 C 3.024739 4.879073 5.447024 5.328478 5.338945 12 S 3.043655 6.358120 6.749814 6.865865 6.880125 13 S 4.753360 5.479762 6.288113 5.735518 5.749762 14 C 5.400549 7.140113 7.862832 7.482981 7.400675 15 C 4.831016 7.482280 8.055473 7.843194 7.921663 16 H 6.412349 7.854428 8.646576 8.088790 8.090725 17 H 5.586564 7.372373 8.072234 7.837827 7.510963 18 H 5.193992 7.707647 8.289725 7.933338 8.242663 19 H 5.416273 8.430432 8.959725 8.851262 8.841722 11 12 13 14 15 11 C 0.000000 12 S 1.749720 0.000000 13 S 1.747359 2.977076 0.000000 14 C 2.615220 2.715572 1.815582 0.000000 15 C 2.624845 1.828878 2.697361 1.515774 0.000000 16 H 3.550366 3.691836 2.375346 1.090126 2.170311 17 H 3.019519 3.034898 2.406798 1.091209 2.167408 18 H 3.056502 2.415780 3.012498 2.164240 1.091022 19 H 3.552345 2.394926 3.674163 2.166563 1.090708 16 17 18 19 16 H 0.000000 17 H 1.781136 0.000000 18 H 2.437107 3.068026 0.000000 19 H 2.646262 2.438775 1.780367 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4986296 0.4958641 0.3773243 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.5132042532 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.5046272825 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51071589 A.U. after 10 cycles Convg = 0.9329D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11053811D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000777591 0.004782364 -0.000115203 2 8 0.000274298 -0.004526567 -0.000210604 3 7 0.002582253 -0.001538687 0.000319346 4 6 -0.000138831 -0.003487879 0.000087980 5 6 0.000433962 -0.003657132 0.000201695 6 8 0.009498065 -0.000389527 0.000548721 7 6 -0.000719820 0.006133944 -0.000124961 8 1 0.008837774 -0.000027510 0.000030694 9 1 -0.008555276 0.004177392 -0.000420387 10 1 -0.008742576 0.004192080 0.000168335 11 6 -0.000327586 -0.002872481 -0.000156036 12 16 0.000528989 -0.001489557 -0.000520882 13 16 -0.001556259 -0.002138673 0.000002383 14 6 -0.000934604 -0.000249894 0.000053889 15 6 -0.000251340 -0.000059573 0.000031309 16 1 -0.001488500 0.000304018 -0.000027988 17 1 -0.000304670 -0.000020789 0.000042016 18 1 0.000039149 0.000309500 0.000100214 19 1 0.000047380 0.000558970 -0.000010521 ------------------------------------------------------------------- Cartesian Forces: Max 0.009498065 RMS 0.002940344 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000078738 Magnitude of corrector gradient = 0.0204097988 Magnitude of analytic gradient = 0.0221991130 Magnitude of difference = 0.0027065436 Angle between gradients (degrees)= 5.4682 Pt 33 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.571892 -0.114444 0.008522 2 8 0 2.526995 1.276063 -0.005941 3 7 0 1.433273 -0.689963 0.004334 4 6 0 0.495188 0.350256 -0.001414 5 6 0 1.172590 1.628735 -0.024620 6 8 0 0.740602 2.744904 -0.065853 7 6 0 3.958690 -0.702270 0.026434 8 1 0 4.605011 0.167664 0.009128 9 1 0 4.203232 -1.295470 0.917561 10 1 0 4.210840 -1.336671 -0.833558 11 6 0 -0.841872 0.168882 0.017055 12 16 0 -2.019149 1.462989 0.005691 13 16 0 -1.467015 -1.461736 0.067474 14 6 0 -3.165639 -0.973234 -0.347676 15 6 0 -3.441604 0.358037 0.322498 16 1 0 -3.823557 -1.757758 0.026521 17 1 0 -3.264529 -0.902067 -1.432071 18 1 0 -3.566374 0.238996 1.399796 19 1 0 -4.328574 0.837088 -0.093880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.391306 0.000000 3 N 1.275811 2.249798 0.000000 4 C 2.128085 2.232796 1.400747 0.000000 5 C 2.235580 1.399692 2.333485 1.447038 0.000000 6 O 3.396326 2.313500 3.504716 2.408053 1.197559 7 C 1.506342 2.442253 2.525544 3.620004 3.632980 8 H 2.052597 2.355191 3.285646 4.113890 3.730601 9 H 2.209625 3.205528 2.978808 4.159630 4.315492 10 H 2.211129 3.216624 2.972403 4.164644 4.321919 11 C 3.425512 3.546215 2.431884 1.349432 2.488165 12 S 4.854478 4.549999 4.068712 2.749566 3.196183 13 S 4.258103 4.842834 3.001881 2.671760 4.065342 14 C 5.812372 6.130432 4.621054 3.908091 5.069007 15 C 6.040195 6.047711 4.996394 3.950102 4.798536 16 H 6.603225 7.038084 5.364228 4.805836 6.035929 17 H 6.062959 6.349790 4.917071 4.213142 5.298480 18 H 6.303878 6.338829 5.273211 4.297913 5.139856 19 H 6.966515 6.870171 5.961577 4.849148 5.558264 6 7 8 9 10 6 O 0.000000 7 C 4.716738 0.000000 8 H 4.645584 1.083888 0.000000 9 H 5.411241 1.098087 1.768455 0.000000 10 H 5.412133 1.098013 1.768761 1.751621 0.000000 11 C 3.024398 4.878974 5.446889 5.329945 5.340425 12 S 3.043788 6.357934 6.749620 6.867214 6.881512 13 S 4.752596 5.478754 6.287117 5.736026 5.750264 14 C 5.400249 7.139289 7.862058 7.483644 7.401393 15 C 4.831024 7.481728 8.054964 7.844214 7.922651 16 H 6.412023 7.853498 8.645710 8.089315 8.091267 17 H 5.586413 7.371705 8.071619 7.838558 7.511873 18 H 5.194010 7.707055 8.289184 7.934351 8.243523 19 H 5.416372 8.429878 8.959223 8.852261 8.842734 11 12 13 14 15 11 C 0.000000 12 S 1.749521 0.000000 13 S 1.747072 2.977026 0.000000 14 C 2.614833 2.715601 1.815574 0.000000 15 C 2.624439 1.828842 2.697335 1.515774 0.000000 16 H 3.549997 3.691820 2.375416 1.090118 2.170272 17 H 3.019298 3.035065 2.406849 1.091218 2.167424 18 H 3.056109 2.415698 3.012455 2.164197 1.091014 19 H 3.551886 2.394809 3.674119 2.166586 1.090677 16 17 18 19 16 H 0.000000 17 H 1.781070 0.000000 18 H 2.437017 3.067997 0.000000 19 H 2.646273 2.438771 1.780374 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4994019 0.4959246 0.3774074 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.6454354735 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.6368585356 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51069633 A.U. after 10 cycles Convg = 0.9741D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11133935D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000968656 0.002184956 -0.000087840 2 8 -0.000033618 -0.002035829 -0.000248407 3 7 0.002500188 -0.001744457 0.000324324 4 6 -0.000121080 -0.003591800 0.000096544 5 6 0.000710882 -0.003307646 0.000201797 6 8 0.009687578 -0.000516339 0.000556007 7 6 -0.000461454 0.006160495 -0.000124492 8 1 0.008937252 -0.000053883 0.000032934 9 1 -0.008786836 0.004342351 -0.000462465 10 1 -0.008978956 0.004361189 0.000203796 11 6 -0.000337806 -0.002948884 -0.000163175 12 16 0.000508931 -0.001483377 -0.000525841 13 16 -0.001638424 -0.002206974 -0.000007289 14 6 -0.000960002 -0.000255187 0.000051090 15 6 -0.000269478 -0.000061454 0.000036655 16 1 -0.001491291 0.000302597 -0.000021653 17 1 -0.000293446 -0.000018733 0.000044051 18 1 0.000034664 0.000314696 0.000106113 19 1 0.000024242 0.000558282 -0.000012150 ------------------------------------------------------------------- Cartesian Forces: Max 0.009687578 RMS 0.002887379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000077212 Magnitude of corrector gradient = 0.0226810352 Magnitude of analytic gradient = 0.0217992330 Magnitude of difference = 0.0023647938 Angle between gradients (degrees)= 5.6563 Pt 33 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.571985 -0.115710 0.008536 2 8 0 2.526803 1.277351 -0.005961 3 7 0 1.433172 -0.690205 0.004335 4 6 0 0.495229 0.350244 -0.001405 5 6 0 1.172989 1.628961 -0.024616 6 8 0 0.740539 2.744955 -0.065852 7 6 0 3.958908 -0.702338 0.026435 8 1 0 4.605062 0.167676 0.009129 9 1 0 4.203070 -1.295371 0.917590 10 1 0 4.210676 -1.336574 -0.833592 11 6 0 -0.841818 0.168803 0.017050 12 16 0 -2.019138 1.462972 0.005680 13 16 0 -1.467103 -1.461820 0.067475 14 6 0 -3.165676 -0.973240 -0.347680 15 6 0 -3.441614 0.358034 0.322501 16 1 0 -3.823582 -1.757763 0.026524 17 1 0 -3.264529 -0.902064 -1.432072 18 1 0 -3.566382 0.239000 1.399802 19 1 0 -4.328590 0.837088 -0.093880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.393868 0.000000 3 N 1.275522 2.251091 0.000000 4 C 2.128409 2.233123 1.400823 0.000000 5 C 2.236551 1.398853 2.333894 1.447416 0.000000 6 O 3.397518 2.312616 3.504996 2.408105 1.197563 7 C 1.505991 2.443592 2.525862 3.620190 3.633030 8 H 2.052733 2.356006 3.285859 4.113899 3.730364 9 H 2.208715 3.206511 2.978690 4.159409 4.315189 10 H 2.210203 3.217608 2.972279 4.164425 4.321618 11 C 3.425648 3.546409 2.431796 1.349428 2.488623 12 S 4.854961 4.549744 4.068737 2.749592 3.196583 13 S 4.257901 4.843525 3.001828 2.671904 4.065894 14 C 5.812314 6.130762 4.620976 3.908164 5.069500 15 C 6.040395 6.047729 4.996356 3.950153 4.798990 16 H 6.603024 7.038491 5.364106 4.805893 6.036409 17 H 6.062886 6.350052 4.916965 4.213178 5.298923 18 H 6.304045 6.338868 5.273167 4.297958 5.140291 19 H 6.966796 6.870079 5.961558 4.849207 5.558708 6 7 8 9 10 6 O 0.000000 7 C 4.717017 0.000000 8 H 4.645700 1.083854 0.000000 9 H 5.411148 1.097935 1.768448 0.000000 10 H 5.412038 1.097857 1.768753 1.751684 0.000000 11 C 3.024448 4.879133 5.446885 5.329697 5.340172 12 S 3.043750 6.358147 6.749654 6.867016 6.881309 13 S 4.752727 5.479060 6.287277 5.735962 5.750199 14 C 5.400270 7.139541 7.862148 7.483521 7.401262 15 C 4.831005 7.481963 8.055025 7.844047 7.922486 16 H 6.412036 7.853730 8.645788 8.089186 8.091137 17 H 5.586401 7.371918 8.071670 7.838407 7.511701 18 H 5.193989 7.707285 8.289243 7.934179 8.243367 19 H 5.416347 8.430121 8.959290 8.852100 8.842570 11 12 13 14 15 11 C 0.000000 12 S 1.749596 0.000000 13 S 1.747128 2.977074 0.000000 14 C 2.614882 2.715611 1.815547 0.000000 15 C 2.624509 1.828852 2.697332 1.515776 0.000000 16 H 3.550023 3.691827 2.375342 1.090112 2.170276 17 H 3.019311 3.035050 2.406804 1.091212 2.167426 18 H 3.056171 2.415709 3.012449 2.164206 1.091014 19 H 3.551971 2.394831 3.674115 2.166581 1.090685 16 17 18 19 16 H 0.000000 17 H 1.781085 0.000000 18 H 2.437027 3.068004 0.000000 19 H 2.646277 2.438778 1.780381 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4990611 0.4959104 0.3773777 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.5913289754 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.5827521700 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51068944 A.U. after 10 cycles Convg = 0.7961D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11103230D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000858658 0.003579069 -0.000101928 2 8 0.000093697 -0.003348478 -0.000229877 3 7 0.002507008 -0.001725693 0.000321751 4 6 -0.000110528 -0.003514628 0.000093799 5 6 0.000708995 -0.003455460 0.000203510 6 8 0.009539149 -0.000405934 0.000551012 7 6 -0.000539073 0.006122434 -0.000124212 8 1 0.008899170 -0.000025270 0.000031825 9 1 -0.008703087 0.004273174 -0.000413061 10 1 -0.008892561 0.004288136 0.000156761 11 6 -0.000302865 -0.002930478 -0.000161199 12 16 0.000526144 -0.001494938 -0.000525952 13 16 -0.001627203 -0.002200953 0.000000114 14 6 -0.000960388 -0.000252673 0.000050445 15 6 -0.000263794 -0.000060501 0.000034795 16 1 -0.001497062 0.000300306 -0.000023459 17 1 -0.000298718 -0.000018195 0.000041415 18 1 0.000033342 0.000312775 0.000104995 19 1 0.000029117 0.000557305 -0.000010734 ------------------------------------------------------------------- Cartesian Forces: Max 0.009539149 RMS 0.002908141 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000019598 Magnitude of corrector gradient = 0.0214350200 Magnitude of analytic gradient = 0.0219559800 Magnitude of difference = 0.0011182392 Angle between gradients (degrees)= 2.6135 Pt 33 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09619 NET REACTION COORDINATE UP TO THIS POINT = 3.26757 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.574027 -0.106459 0.008281 2 8 0 2.527391 1.268553 -0.006490 3 7 0 1.439482 -0.693643 0.005104 4 6 0 0.494883 0.341748 -0.001193 5 6 0 1.173622 1.620420 -0.024139 6 8 0 0.763618 2.743690 -0.064520 7 6 0 3.957158 -0.687523 0.026134 8 1 0 4.626227 0.167513 0.009204 9 1 0 4.182533 -1.285325 0.916495 10 1 0 4.189689 -1.326488 -0.833102 11 6 0 -0.842696 0.161934 0.016679 12 16 0 -2.017881 1.459407 0.004427 13 16 0 -1.470777 -1.466903 0.067472 14 6 0 -3.167901 -0.973851 -0.347545 15 6 0 -3.442208 0.357887 0.322575 16 1 0 -3.827160 -1.757024 0.026452 17 1 0 -3.265269 -0.902120 -1.431965 18 1 0 -3.566280 0.239745 1.400038 19 1 0 -4.328458 0.838438 -0.093906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.375882 0.000000 3 N 1.277493 2.243634 0.000000 4 C 2.126927 2.233850 1.401550 0.000000 5 C 2.223577 1.398861 2.329469 1.447832 0.000000 6 O 3.377310 2.300063 3.503840 2.417758 1.196439 7 C 1.500336 2.423124 2.517772 3.612132 3.616242 8 H 2.070407 2.370158 3.301053 4.135029 3.746002 9 H 2.191317 3.180203 2.950432 4.133797 4.287388 10 H 2.192433 3.190730 2.943929 4.138439 4.293641 11 C 3.427258 3.547200 2.437311 1.349730 2.488852 12 S 4.851553 4.549290 4.072958 2.750123 3.195689 13 S 4.267874 4.844949 3.011881 2.672031 4.066054 14 C 5.817964 6.130337 4.629347 3.907268 5.067904 15 C 6.042307 6.047620 5.003739 3.950414 4.797925 16 H 6.610589 7.038148 5.372965 4.804754 6.034692 17 H 6.066693 6.348127 4.923750 4.211064 5.296125 18 H 6.305570 6.337948 5.279650 4.297313 5.138211 19 H 6.967608 6.869884 5.968769 4.849733 5.557809 6 7 8 9 10 6 O 0.000000 7 C 4.688298 0.000000 8 H 4.643476 1.085829 0.000000 9 H 5.374415 1.095858 1.769401 0.000000 10 H 5.375410 1.095734 1.769770 1.750096 0.000000 11 C 3.041759 4.874451 5.468931 5.306332 5.316242 12 S 3.064452 6.349084 6.768543 6.841824 6.855406 13 S 4.768545 5.483760 6.312540 5.719591 5.733378 14 C 5.418214 7.140594 7.885328 7.464830 7.382021 15 C 4.850863 7.478729 8.076762 7.822376 7.900542 16 H 6.429614 7.857446 8.669711 8.072785 8.074284 17 H 5.603014 7.371266 8.093009 7.818687 7.491003 18 H 5.211783 7.703867 8.310042 7.912253 8.221621 19 H 5.436918 8.425818 8.980376 8.829963 8.819985 11 12 13 14 15 11 C 0.000000 12 S 1.750613 0.000000 13 S 1.746475 2.977681 0.000000 14 C 2.613282 2.714254 1.815370 0.000000 15 C 2.624773 1.828462 2.698421 1.515860 0.000000 16 H 3.548172 3.690448 2.374531 1.089889 2.169960 17 H 3.016561 3.032492 2.405721 1.091143 2.167334 18 H 3.055756 2.415128 3.013223 2.164617 1.090998 19 H 3.552523 2.394585 3.675184 2.166937 1.090791 16 17 18 19 16 H 0.000000 17 H 1.781449 0.000000 18 H 2.437598 3.068339 0.000000 19 H 2.646169 2.439326 1.780792 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5039082 0.4951446 0.3772363 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.8941553636 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.8855622429 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51247619 A.U. after 12 cycles Convg = 0.8711D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10212098D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000926343 -0.002091177 -0.000018720 2 8 -0.000239294 0.002830421 -0.000232031 3 7 0.001840844 -0.001638690 0.000233449 4 6 0.000630535 -0.002186519 0.000128045 5 6 0.001686119 -0.000442657 0.000166536 6 8 0.005930664 -0.000431527 0.000479379 7 6 0.000994985 0.003725216 -0.000088636 8 1 0.006117518 -0.000456037 0.000021510 9 1 -0.007038922 0.003325686 0.000228198 10 1 -0.007174173 0.003297844 -0.000434282 11 6 0.000404543 -0.002642933 -0.000118985 12 16 0.000733998 -0.001594584 -0.000566542 13 16 -0.001614259 -0.002198024 0.000088909 14 6 -0.001056202 -0.000312484 0.000031113 15 6 -0.000123996 -0.000096482 0.000020789 16 1 -0.001644384 0.000198743 -0.000066509 17 1 -0.000431558 -0.000031069 0.000019490 18 1 -0.000030380 0.000263097 0.000088947 19 1 0.000087619 0.000481178 0.000019338 ------------------------------------------------------------------- Cartesian Forces: Max 0.007174173 RMS 0.002142039 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.574513 -0.109742 0.008321 2 8 0 2.527201 1.272781 -0.006554 3 7 0 1.439557 -0.694299 0.005117 4 6 0 0.495718 0.342178 -0.001113 5 6 0 1.175511 1.622115 -0.024080 6 8 0 0.762392 2.744160 -0.064413 7 6 0 3.958395 -0.688197 0.026133 8 1 0 4.626379 0.167203 0.009198 9 1 0 4.181282 -1.284958 0.917332 10 1 0 4.188436 -1.326184 -0.833978 11 6 0 -0.841781 0.161125 0.016668 12 16 0 -2.017338 1.458659 0.004151 13 16 0 -1.471424 -1.467808 0.067603 14 6 0 -3.168423 -0.974027 -0.347555 15 6 0 -3.442144 0.357809 0.322576 16 1 0 -3.827978 -1.757041 0.026385 17 1 0 -3.265572 -0.902141 -1.431982 18 1 0 -3.566355 0.239803 1.400059 19 1 0 -4.328370 0.838564 -0.093869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.383412 0.000000 3 N 1.276653 2.247779 0.000000 4 C 2.127371 2.234496 1.401840 0.000000 5 C 2.226564 1.396212 2.331598 1.449443 0.000000 6 O 3.381394 2.298446 3.505194 2.417569 1.196360 7 C 1.500019 2.427925 2.518933 3.612831 3.617252 8 H 2.070471 2.372572 3.301217 4.134377 3.745179 9 H 2.188411 3.183015 2.949249 4.132130 4.286257 10 H 2.189508 3.193580 2.942736 4.136818 4.292566 11 C 3.427026 3.547726 2.436471 1.349815 2.491108 12 S 4.852318 4.548351 4.072512 2.749911 3.197154 13 S 4.268193 4.848230 3.012646 2.674027 4.069680 14 C 5.818501 6.132255 4.629914 3.908753 5.070931 15 C 6.042973 6.048022 5.003870 3.951174 4.800143 16 H 6.611038 7.040540 5.373714 4.806436 6.037892 17 H 6.067039 6.349673 4.924093 4.212246 5.298799 18 H 6.306297 6.338535 5.279922 4.298163 5.140452 19 H 6.968466 6.869863 5.968958 4.850446 5.559813 6 7 8 9 10 6 O 0.000000 7 C 4.690811 0.000000 8 H 4.645053 1.085449 0.000000 9 H 5.374610 1.095462 1.769630 0.000000 10 H 5.375659 1.095325 1.770012 1.751810 0.000000 11 C 3.041712 4.874744 5.468168 5.304104 5.314017 12 S 3.063349 6.349713 6.768076 6.839900 6.853425 13 S 4.769490 5.485658 6.313468 5.719140 5.732968 14 C 5.418153 7.142329 7.885975 7.464233 7.381327 15 C 4.850005 7.479972 8.076855 7.821064 7.899316 16 H 6.429662 7.859392 8.670592 8.072478 8.073956 17 H 5.602700 7.372759 8.093416 7.818022 7.489971 18 H 5.211001 7.705240 8.310274 7.910993 8.220707 19 H 5.435809 8.427092 8.980472 8.828706 8.818723 11 12 13 14 15 11 C 0.000000 12 S 1.750910 0.000000 13 S 1.747132 2.977627 0.000000 14 C 2.614286 2.714159 1.815483 0.000000 15 C 2.625671 1.828480 2.698449 1.515845 0.000000 16 H 3.549201 3.690480 2.374595 1.089934 2.170066 17 H 3.017265 3.032152 2.405765 1.091141 2.167286 18 H 3.056675 2.415290 3.013322 2.164691 1.091019 19 H 3.553512 2.394786 3.675264 2.166869 1.090848 16 17 18 19 16 H 0.000000 17 H 1.781570 0.000000 18 H 2.437788 3.068381 0.000000 19 H 2.646132 2.439291 1.780730 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5025222 0.4950419 0.3770915 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.6665645098 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.6579718826 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51252670 A.U. after 11 cycles Convg = 0.4389D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000848191 0.002032423 -0.000065629 2 8 0.000298026 -0.001171435 -0.000172286 3 7 0.001974698 -0.001234304 0.000230844 4 6 0.000417096 -0.002156976 0.000111756 5 6 0.001190765 -0.001624900 0.000180916 6 8 0.005768060 0.000097589 0.000459874 7 6 0.000141154 0.003824835 -0.000089173 8 1 0.006218369 -0.000290321 0.000015916 9 1 -0.006685673 0.003071406 0.000227946 10 1 -0.006815909 0.003039622 -0.000425970 11 6 0.000341164 -0.002510742 -0.000107731 12 16 0.000753312 -0.001556208 -0.000557298 13 16 -0.001425919 -0.002033572 0.000091142 14 6 -0.000977798 -0.000303219 0.000038587 15 6 -0.000109321 -0.000102005 0.000018503 16 1 -0.001614365 0.000212181 -0.000075676 17 1 -0.000441402 -0.000037552 0.000023081 18 1 -0.000013164 0.000254911 0.000076871 19 1 0.000132717 0.000488269 0.000018328 ------------------------------------------------------------------- Cartesian Forces: Max 0.006815909 RMS 0.002042856 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000130677 Magnitude of corrector gradient = 0.0156797454 Magnitude of analytic gradient = 0.0154232258 Magnitude of difference = 0.0019163932 Angle between gradients (degrees)= 7.0016 Pt 34 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.574767 -0.110093 0.008327 2 8 0 2.527434 1.273851 -0.006557 3 7 0 1.439736 -0.694265 0.005115 4 6 0 0.496217 0.342577 -0.001069 5 6 0 1.176170 1.622981 -0.024045 6 8 0 0.761263 2.744530 -0.064347 7 6 0 3.958818 -0.688769 0.026134 8 1 0 4.626209 0.166951 0.009190 9 1 0 4.180899 -1.285008 0.917883 10 1 0 4.188061 -1.326278 -0.834541 11 6 0 -0.841223 0.160732 0.016677 12 16 0 -2.016950 1.458180 0.003967 13 16 0 -1.471669 -1.468258 0.067694 14 6 0 -3.168706 -0.974152 -0.347552 15 6 0 -3.442060 0.357747 0.322570 16 1 0 -3.828523 -1.757044 0.026325 17 1 0 -3.265804 -0.902169 -1.431988 18 1 0 -3.566390 0.239832 1.400060 19 1 0 -4.328249 0.838653 -0.093843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.384833 0.000000 3 N 1.276543 2.248711 0.000000 4 C 2.127291 2.234534 1.401894 0.000000 5 C 2.227255 1.395748 2.332369 1.449930 0.000000 6 O 3.382742 2.299042 3.505775 2.417360 1.196513 7 C 1.500261 2.429364 2.519176 3.613035 3.617988 8 H 2.070065 2.372831 3.300806 4.133736 3.744849 9 H 2.188008 3.183755 2.948915 4.131632 4.286260 10 H 2.189121 3.194356 2.942406 4.136358 4.292612 11 C 3.426719 3.547876 2.435966 1.349863 2.491928 12 S 4.852150 4.548133 4.072063 2.749656 3.197493 13 S 4.268697 4.849484 3.013181 2.675150 4.071268 14 C 5.818998 6.133173 4.630384 3.909667 5.072249 15 C 6.043164 6.048341 5.003942 3.951582 4.800938 16 H 6.611723 7.041704 5.374430 4.807550 6.039375 17 H 6.067467 6.350474 4.924489 4.213042 5.299982 18 H 6.306598 6.338964 5.280124 4.298663 5.141308 19 H 6.968658 6.870037 5.969027 4.850792 5.560456 6 7 8 9 10 6 O 0.000000 7 C 4.692556 0.000000 8 H 4.646194 1.085336 0.000000 9 H 5.375486 1.095462 1.769804 0.000000 10 H 5.376580 1.095323 1.770195 1.752925 0.000000 11 C 3.041469 4.874642 5.467440 5.303211 5.313141 12 S 3.062325 6.349779 6.767485 6.839127 6.852624 13 S 4.769800 5.486303 6.313592 5.719084 5.732951 14 C 5.417883 7.143017 7.886069 7.464225 7.381272 15 C 4.849161 7.480379 8.076606 7.820649 7.898961 16 H 6.429504 7.860273 8.670901 8.072703 8.074172 17 H 5.602332 7.373386 8.093446 7.818046 7.489787 18 H 5.210238 7.705760 8.310145 7.910634 8.220563 19 H 5.434738 8.427509 8.980207 8.828314 8.818339 11 12 13 14 15 11 C 0.000000 12 S 1.750962 0.000000 13 S 1.747476 2.977487 0.000000 14 C 2.614920 2.714102 1.815628 0.000000 15 C 2.626164 1.828496 2.698462 1.515830 0.000000 16 H 3.549918 3.690523 2.374841 1.089982 2.170128 17 H 3.017778 3.031971 2.405914 1.091151 2.167239 18 H 3.057211 2.415411 3.013408 2.164730 1.091030 19 H 3.554032 2.394887 3.675321 2.166834 1.090872 16 17 18 19 16 H 0.000000 17 H 1.781611 0.000000 18 H 2.437904 3.068389 0.000000 19 H 2.646093 2.439238 1.780663 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5020101 0.4950058 0.3770394 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.5872172635 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.5786249974 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51252030 A.U. after 10 cycles Convg = 0.5894D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000873461 0.002545388 -0.000073127 2 8 0.000383123 -0.001738204 -0.000164206 3 7 0.002092683 -0.000997116 0.000234027 4 6 0.000315454 -0.002259408 0.000103971 5 6 0.000771412 -0.001919892 0.000179181 6 8 0.006045573 -0.000025928 0.000465090 7 6 -0.000206169 0.004016790 -0.000091976 8 1 0.006329672 -0.000271989 0.000015062 9 1 -0.006604659 0.003020764 0.000135960 10 1 -0.006736202 0.002993617 -0.000332277 11 6 0.000216461 -0.002442884 -0.000104695 12 16 0.000727696 -0.001508904 -0.000546647 13 16 -0.001326467 -0.001941185 0.000077743 14 6 -0.000924395 -0.000298793 0.000045615 15 6 -0.000105907 -0.000101154 0.000017066 16 1 -0.001574863 0.000225682 -0.000076906 17 1 -0.000433884 -0.000043589 0.000029905 18 1 0.000003062 0.000252756 0.000072317 19 1 0.000153946 0.000494048 0.000013895 ------------------------------------------------------------------- Cartesian Forces: Max 0.006736202 RMS 0.002070683 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000022378 Magnitude of corrector gradient = 0.0149405291 Magnitude of analytic gradient = 0.0156333102 Magnitude of difference = 0.0011423532 Angle between gradients (degrees)= 3.4057 Pt 34 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.574418 -0.108982 0.008312 2 8 0 2.527373 1.271962 -0.006533 3 7 0 1.439542 -0.694127 0.005108 4 6 0 0.495686 0.342272 -0.001119 5 6 0 1.175260 1.622090 -0.024088 6 8 0 0.762148 2.744221 -0.064426 7 6 0 3.958346 -0.688340 0.026135 8 1 0 4.626149 0.167145 0.009197 9 1 0 4.181568 -1.285099 0.917290 10 1 0 4.188727 -1.326323 -0.833926 11 6 0 -0.841818 0.161232 0.016676 12 16 0 -2.017360 1.458705 0.004169 13 16 0 -1.471335 -1.467706 0.067597 14 6 0 -3.168375 -0.974018 -0.347552 15 6 0 -3.442130 0.357811 0.322573 16 1 0 -3.827926 -1.757043 0.026384 17 1 0 -3.265565 -0.902144 -1.431980 18 1 0 -3.566350 0.239794 1.400054 19 1 0 -4.328358 0.838550 -0.093869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.381825 0.000000 3 N 1.276851 2.247002 0.000000 4 C 2.127169 2.234302 1.401795 0.000000 5 C 2.226051 1.396820 2.331429 1.449235 0.000000 6 O 3.380884 2.299330 3.505130 2.417513 1.196439 7 C 1.500410 2.427248 2.518898 3.612882 3.617482 8 H 2.070229 2.371862 3.300950 4.134187 3.745211 9 H 2.189160 3.182510 2.949581 4.132498 4.286704 10 H 2.190269 3.193080 2.943071 4.137189 4.293013 11 C 3.426916 3.547634 2.436468 1.349818 2.490857 12 S 4.852019 4.548581 4.072452 2.749882 3.196923 13 S 4.268227 4.847777 3.012563 2.673932 4.069362 14 C 5.818470 6.132068 4.629860 3.908705 5.070657 15 C 6.042806 6.048053 5.003806 3.951127 4.799881 16 H 6.611084 7.040296 5.373682 4.806401 6.037628 17 H 6.067038 6.349548 4.924076 4.212237 5.298570 18 H 6.306157 6.338557 5.279871 4.298129 5.140212 19 H 6.968254 6.869972 5.968883 4.850391 5.559551 6 7 8 9 10 6 O 0.000000 7 C 4.691093 0.000000 8 H 4.645132 1.085404 0.000000 9 H 5.375092 1.095493 1.769547 0.000000 10 H 5.376142 1.095355 1.769927 1.751715 0.000000 11 C 3.041564 4.874775 5.467975 5.304468 5.314389 12 S 3.063156 6.349752 6.767893 6.840246 6.853780 13 S 4.769298 5.485486 6.313118 5.719321 5.733152 14 C 5.417976 7.142226 7.885691 7.464466 7.381573 15 C 4.849811 7.479929 8.076613 7.821356 7.899606 16 H 6.429494 7.859271 8.670304 8.072697 8.074179 17 H 5.602558 7.372699 8.093177 7.818280 7.490264 18 H 5.210830 7.705201 8.310042 7.911295 8.220986 19 H 5.435595 8.427054 8.980234 8.828996 8.819019 11 12 13 14 15 11 C 0.000000 12 S 1.750855 0.000000 13 S 1.747091 2.977591 0.000000 14 C 2.614254 2.714163 1.815495 0.000000 15 C 2.625612 1.828474 2.698437 1.515842 0.000000 16 H 3.549185 3.690484 2.374644 1.089938 2.170063 17 H 3.017271 3.032185 2.405796 1.091144 2.167285 18 H 3.056629 2.415286 3.013318 2.164682 1.091019 19 H 3.553440 2.394768 3.675251 2.166868 1.090841 16 17 18 19 16 H 0.000000 17 H 1.781552 0.000000 18 H 2.437775 3.068373 0.000000 19 H 2.646128 2.439280 1.780722 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5026622 0.4950547 0.3771076 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.6937102173 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.6851177093 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51251141 A.U. after 10 cycles Convg = 0.8198D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000966281 0.001035098 -0.000054526 2 8 0.000166525 -0.000240901 -0.000187415 3 7 0.001997068 -0.001216342 0.000233213 4 6 0.000423131 -0.002202376 0.000112269 5 6 0.001132374 -0.001500392 0.000178362 6 8 0.005968555 -0.000097692 0.000467909 7 6 0.000070888 0.003929891 -0.000089457 8 1 0.006292149 -0.000281769 0.000016169 9 1 -0.006741531 0.003096569 0.000228631 10 1 -0.006872947 0.003064550 -0.000429151 11 6 0.000312867 -0.002512794 -0.000109773 12 16 0.000741146 -0.001550116 -0.000556668 13 16 -0.001431417 -0.002040582 0.000086292 14 6 -0.000978880 -0.000303676 0.000038662 15 6 -0.000115659 -0.000101496 0.000019883 16 1 -0.001610124 0.000213613 -0.000073528 17 1 -0.000436870 -0.000037435 0.000024068 18 1 -0.000011797 0.000256517 0.000077877 19 1 0.000128242 0.000489331 0.000017184 ------------------------------------------------------------------- Cartesian Forces: Max 0.006872947 RMS 0.002048910 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000037158 Magnitude of corrector gradient = 0.0157559308 Magnitude of analytic gradient = 0.0154689311 Magnitude of difference = 0.0013619615 Angle between gradients (degrees)= 4.8877 Pt 34 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.574489 -0.109888 0.008325 2 8 0 2.527256 1.272951 -0.006549 3 7 0 1.439468 -0.694339 0.005105 4 6 0 0.495835 0.342382 -0.001107 5 6 0 1.175736 1.622434 -0.024083 6 8 0 0.761863 2.744306 -0.064425 7 6 0 3.958591 -0.688513 0.026138 8 1 0 4.626085 0.167162 0.009197 9 1 0 4.181429 -1.285047 0.917462 10 1 0 4.188590 -1.326282 -0.834103 11 6 0 -0.841647 0.161131 0.016672 12 16 0 -2.017291 1.458617 0.004142 13 16 0 -1.471461 -1.467843 0.067621 14 6 0 -3.168457 -0.974032 -0.347560 15 6 0 -3.442135 0.357805 0.322576 16 1 0 -3.828013 -1.757058 0.026381 17 1 0 -3.265590 -0.902137 -1.431989 18 1 0 -3.566372 0.239799 1.400059 19 1 0 -4.328376 0.838551 -0.093862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.383726 0.000000 3 N 1.276662 2.248033 0.000000 4 C 2.127309 2.234427 1.401882 0.000000 5 C 2.226770 1.396085 2.331919 1.449596 0.000000 6 O 3.381912 2.298880 3.505462 2.417440 1.196459 7 C 1.500287 2.428400 2.519217 3.613055 3.617635 8 H 2.070218 2.372361 3.301019 4.133978 3.744841 9 H 2.188557 3.183306 2.949522 4.132300 4.286507 10 H 2.189661 3.193882 2.943007 4.136999 4.292825 11 C 3.426881 3.547703 2.436278 1.349824 2.491365 12 S 4.852285 4.548351 4.072395 2.749874 3.197350 13 S 4.268170 4.848422 3.012595 2.674302 4.070120 14 C 5.818490 6.132403 4.629857 3.908965 5.071320 15 C 6.042951 6.048094 5.003783 3.951280 4.800436 16 H 6.611015 7.040702 5.373656 4.806668 6.038295 17 H 6.067016 6.349800 4.924022 4.212430 5.299154 18 H 6.306297 6.338632 5.279862 4.298292 5.140763 19 H 6.968467 6.869937 5.968884 4.850546 5.560089 6 7 8 9 10 6 O 0.000000 7 C 4.691643 0.000000 8 H 4.645352 1.085364 0.000000 9 H 5.375241 1.095431 1.769626 0.000000 10 H 5.376294 1.095291 1.770009 1.752065 0.000000 11 C 3.041482 4.874861 5.467741 5.304164 5.314085 12 S 3.062906 6.349946 6.767741 6.840027 6.853558 13 S 4.769420 5.485849 6.313218 5.719336 5.733177 14 C 5.417898 7.142547 7.885714 7.464438 7.381527 15 C 4.849613 7.480200 8.076553 7.821226 7.899494 16 H 6.429423 7.859579 8.670333 8.072668 8.074151 17 H 5.602424 7.372961 8.093142 7.818224 7.490137 18 H 5.210651 7.705485 8.310001 7.911162 8.220920 19 H 5.435375 8.427345 8.980187 8.828886 8.818910 11 12 13 14 15 11 C 0.000000 12 S 1.750932 0.000000 13 S 1.747232 2.977604 0.000000 14 C 2.614441 2.714158 1.815494 0.000000 15 C 2.625793 1.828487 2.698435 1.515840 0.000000 16 H 3.549355 3.690497 2.374591 1.089943 2.170088 17 H 3.017392 3.032141 2.405775 1.091142 2.167285 18 H 3.056808 2.415317 3.013318 2.164692 1.091023 19 H 3.553645 2.394828 3.675254 2.166848 1.090853 16 17 18 19 16 H 0.000000 17 H 1.781587 0.000000 18 H 2.437803 3.068385 0.000000 19 H 2.646131 2.439282 1.780717 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5023360 0.4950382 0.3770779 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.6422674790 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.6336750930 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51250849 A.U. after 9 cycles Convg = 0.7266D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000899625 0.002040695 -0.000066699 2 8 0.000333556 -0.001230398 -0.000172532 3 7 0.002048109 -0.001108508 0.000232818 4 6 0.000390434 -0.002200667 0.000108772 5 6 0.000977372 -0.001713901 0.000179255 6 8 0.005939781 -0.000009640 0.000465220 7 6 -0.000063786 0.003943146 -0.000090155 8 1 0.006294990 -0.000266219 0.000015460 9 1 -0.006674398 0.003051250 0.000222431 10 1 -0.006804990 0.003019188 -0.000420879 11 6 0.000296447 -0.002488392 -0.000106646 12 16 0.000751969 -0.001550561 -0.000555796 13 16 -0.001389493 -0.002005675 0.000089051 14 6 -0.000964832 -0.000302783 0.000040909 15 6 -0.000111205 -0.000102772 0.000018413 16 1 -0.001610293 0.000216570 -0.000077227 17 1 -0.000441887 -0.000038039 0.000024225 18 1 -0.000009808 0.000254961 0.000075419 19 1 0.000138409 0.000491744 0.000017959 ------------------------------------------------------------------- Cartesian Forces: Max 0.006804990 RMS 0.002056487 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000010985 Magnitude of corrector gradient = 0.0152827161 Magnitude of analytic gradient = 0.0155261353 Magnitude of difference = 0.0007369915 Angle between gradients (degrees)= 2.5877 Pt 34 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09771 NET REACTION COORDINATE UP TO THIS POINT = 3.36529 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.577534 -0.103024 0.008097 2 8 0 2.528240 1.268962 -0.007128 3 7 0 1.446516 -0.697847 0.005904 4 6 0 0.496934 0.334680 -0.000747 5 6 0 1.178421 1.616392 -0.023475 6 8 0 0.782499 2.743930 -0.062826 7 6 0 3.958231 -0.674880 0.025825 8 1 0 4.647554 0.166101 0.009248 9 1 0 4.158915 -1.274761 0.917836 10 1 0 4.165625 -1.316084 -0.835146 11 6 0 -0.840938 0.152795 0.016314 12 16 0 -2.014860 1.453504 0.002273 13 16 0 -1.475984 -1.474477 0.067867 14 6 0 -3.171597 -0.975067 -0.347401 15 6 0 -3.442470 0.357456 0.322631 16 1 0 -3.833384 -1.756282 0.026120 17 1 0 -3.267076 -0.902305 -1.431875 18 1 0 -3.566342 0.240661 1.400305 19 1 0 -4.327819 0.840246 -0.093823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.372956 0.000000 3 N 1.277896 2.244690 0.000000 4 C 2.126161 2.235873 1.402805 0.000000 5 C 2.216958 1.393910 2.329900 1.451801 0.000000 6 O 3.366352 2.286098 3.505919 2.426908 1.195678 7 C 1.494542 2.413396 2.511898 3.605620 3.602734 8 H 2.087442 2.389155 3.315578 4.154054 3.760225 9 H 2.168262 3.159934 2.919170 4.104169 4.257719 10 H 2.169010 3.170032 2.912582 4.108593 4.263989 11 C 3.428040 3.549329 2.440521 1.350286 2.494295 12 S 4.849010 4.546856 4.075469 2.749706 3.197537 13 S 4.279657 4.854472 3.024566 2.677716 4.075252 14 C 5.825748 6.135112 4.639897 3.910720 5.073780 15 C 6.045776 6.048881 5.011603 3.952720 4.801806 16 H 6.620683 7.044392 5.384982 4.808794 6.041157 17 H 6.072218 6.350590 4.932237 4.212604 5.299988 18 H 6.309007 6.338943 5.287144 4.299069 5.141261 19 H 6.970226 6.869997 5.976506 4.852062 5.561118 6 7 8 9 10 6 O 0.000000 7 C 4.667054 0.000000 8 H 4.646401 1.087516 0.000000 9 H 5.339640 1.093533 1.772113 0.000000 10 H 5.340949 1.093355 1.772605 1.753481 0.000000 11 C 3.058724 4.870026 5.488512 5.277232 5.286611 12 S 3.081340 6.341008 6.785662 6.811548 6.824242 13 S 4.786730 5.492887 6.339767 5.702141 5.715616 14 C 5.435697 7.145898 7.910031 7.444934 7.361319 15 C 4.867668 7.478247 8.098352 7.797400 7.875550 16 H 6.447185 7.866300 8.696099 8.056293 8.057276 17 H 5.618575 7.374393 8.115399 7.797769 7.468089 18 H 5.226808 7.703674 8.331187 7.887260 8.197805 19 H 5.453469 8.424283 9.001246 8.804622 8.794198 11 12 13 14 15 11 C 0.000000 12 S 1.752180 0.000000 13 S 1.747557 2.977880 0.000000 14 C 2.614639 2.712613 1.815754 0.000000 15 C 2.627486 1.828119 2.699621 1.515894 0.000000 16 H 3.549564 3.689217 2.374551 1.089851 2.169936 17 H 3.016063 3.028971 2.405124 1.091098 2.167038 18 H 3.057937 2.415073 3.014414 2.165247 1.091039 19 H 3.555709 2.394807 3.676555 2.167144 1.091038 16 17 18 19 16 H 0.000000 17 H 1.782058 0.000000 18 H 2.438746 3.068742 0.000000 19 H 2.645904 2.439681 1.780946 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5055338 0.4941198 0.3767451 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.6656847150 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.6570765576 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51374150 A.U. after 12 cycles Convg = 0.8317D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10981529D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000783036 -0.000267196 -0.000020172 2 8 0.000322298 0.001668018 -0.000130605 3 7 0.001603448 -0.000485524 0.000146745 4 6 0.000864054 -0.000999614 0.000121257 5 6 0.001078812 0.000347730 0.000139707 6 8 0.002585367 0.000011529 0.000399895 7 6 0.000929542 0.001731400 -0.000060071 8 1 0.003546110 -0.000779419 0.000003396 9 1 -0.004672525 0.001951380 0.000568471 10 1 -0.004748434 0.001891115 -0.000707468 11 6 0.000757967 -0.002002609 -0.000054552 12 16 0.000916861 -0.001525196 -0.000568570 13 16 -0.001127774 -0.001751396 0.000146363 14 6 -0.000918024 -0.000346249 0.000038245 15 6 0.000044945 -0.000138423 -0.000000765 16 1 -0.001641064 0.000146121 -0.000121902 17 1 -0.000553855 -0.000069145 0.000018755 18 1 -0.000029647 0.000195306 0.000045104 19 1 0.000258883 0.000422171 0.000036166 ------------------------------------------------------------------- Cartesian Forces: Max 0.004748434 RMS 0.001342386 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578276 -0.104054 0.008115 2 8 0 2.528691 1.271958 -0.007147 3 7 0 1.447119 -0.697385 0.005908 4 6 0 0.497995 0.335471 -0.000649 5 6 0 1.179399 1.618242 -0.023393 6 8 0 0.780089 2.744521 -0.062630 7 6 0 3.959119 -0.676169 0.025822 8 1 0 4.647091 0.165255 0.009227 9 1 0 4.158110 -1.274908 0.918898 10 1 0 4.164837 -1.316327 -0.836236 11 6 0 -0.839766 0.151922 0.016344 12 16 0 -2.013950 1.452407 0.001828 13 16 0 -1.476416 -1.475423 0.068061 14 6 0 -3.172200 -0.975380 -0.347377 15 6 0 -3.442235 0.357301 0.322609 16 1 0 -3.834669 -1.756256 0.025964 17 1 0 -3.267646 -0.902394 -1.431867 18 1 0 -3.566387 0.240731 1.400296 19 1 0 -4.327456 0.840488 -0.093772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.376989 0.000000 3 N 1.277327 2.246838 0.000000 4 C 2.126224 2.236242 1.402737 0.000000 5 C 2.219044 1.393114 2.331236 1.452698 0.000000 6 O 3.369400 2.286730 3.506614 2.426302 1.195613 7 C 1.494776 2.417107 2.512168 3.606035 3.604662 8 H 2.086270 2.390120 3.314208 4.152597 3.759936 9 H 2.167095 3.162133 2.918314 4.103088 4.258046 10 H 2.167882 3.172314 2.911750 4.107599 4.264417 11 C 3.427624 3.549864 2.439523 1.350402 2.495737 12 S 4.848830 4.546233 4.074387 2.749077 3.197752 13 S 4.280745 4.857431 3.025932 2.679992 4.078294 14 C 5.826968 6.137300 4.641142 3.912657 5.076244 15 C 6.046347 6.049570 5.011831 3.953529 4.803040 16 H 6.622383 7.047236 5.386919 4.811238 6.044051 17 H 6.073360 6.352571 4.933380 4.214350 5.302227 18 H 6.309829 6.339898 5.287687 4.300097 5.142657 19 H 6.970773 6.870257 5.976681 4.852700 5.561952 6 7 8 9 10 6 O 0.000000 7 C 4.670671 0.000000 8 H 4.648815 1.087003 0.000000 9 H 5.341370 1.093467 1.772194 0.000000 10 H 5.342796 1.093283 1.772699 1.755636 0.000000 11 C 3.058061 4.869817 5.486877 5.275340 5.284761 12 S 3.079020 6.341054 6.784267 6.809816 6.822438 13 S 4.787152 5.494145 6.339765 5.701931 5.715488 14 C 5.435010 7.147343 7.910090 7.444905 7.361205 15 C 4.865722 7.479049 8.097671 7.796468 7.874739 16 H 6.446769 7.868273 8.696708 8.056895 8.057855 17 H 5.617736 7.375783 8.115398 7.797867 7.467793 18 H 5.225033 7.704747 8.330786 7.886493 8.197460 19 H 5.450993 8.425074 9.000502 8.803706 8.793302 11 12 13 14 15 11 C 0.000000 12 S 1.752194 0.000000 13 S 1.748213 2.977503 0.000000 14 C 2.615980 2.712497 1.816127 0.000000 15 C 2.628464 1.828156 2.699652 1.515863 0.000000 16 H 3.551152 3.689325 2.375289 1.089962 2.170052 17 H 3.017200 3.028584 2.405547 1.091126 2.166910 18 H 3.059032 2.415354 3.014634 2.165335 1.091060 19 H 3.556716 2.394973 3.676692 2.167097 1.091082 16 17 18 19 16 H 0.000000 17 H 1.782097 0.000000 18 H 2.439001 3.068734 0.000000 19 H 2.645800 2.439535 1.780779 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044815 0.4940506 0.3766412 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.5056308647 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.4970238723 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51376461 A.U. after 10 cycles Convg = 0.8617D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11019464D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000826172 0.001795255 -0.000047807 2 8 0.000476591 -0.000304111 -0.000101690 3 7 0.001623601 -0.000359680 0.000153521 4 6 0.000574954 -0.001158572 0.000107152 5 6 0.000764057 -0.000635963 0.000156233 6 8 0.002825380 0.000311095 0.000386568 7 6 0.000175644 0.002030151 -0.000062487 8 1 0.003885488 -0.000602960 -0.000000913 9 1 -0.004493782 0.001815296 0.000422406 10 1 -0.004572440 0.001761455 -0.000557565 11 6 0.000568677 -0.001904819 -0.000052224 12 16 0.000824011 -0.001397849 -0.000541236 13 16 -0.000969646 -0.001595452 0.000114216 14 6 -0.000806274 -0.000331592 0.000047833 15 6 0.000056863 -0.000132597 -0.000002108 16 1 -0.001538378 0.000171631 -0.000116880 17 1 -0.000526551 -0.000083842 0.000034738 18 1 0.000008199 0.000191011 0.000037777 19 1 0.000297435 0.000431542 0.000022466 ------------------------------------------------------------------- Cartesian Forces: Max 0.004572440 RMS 0.001322735 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000068645 Magnitude of corrector gradient = 0.0101157417 Magnitude of analytic gradient = 0.0099864318 Magnitude of difference = 0.0013946732 Angle between gradients (degrees)= 7.9225 Pt 35 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578703 -0.103387 0.008109 2 8 0 2.529102 1.272812 -0.007125 3 7 0 1.447600 -0.696715 0.005909 4 6 0 0.498502 0.335951 -0.000592 5 6 0 1.179426 1.619103 -0.023331 6 8 0 0.778403 2.744888 -0.062490 7 6 0 3.959261 -0.676982 0.025817 8 1 0 4.646756 0.164603 0.009207 9 1 0 4.157999 -1.275300 0.919373 10 1 0 4.164738 -1.316776 -0.836719 11 6 0 -0.839191 0.151511 0.016372 12 16 0 -2.013424 1.451811 0.001542 13 16 0 -1.476476 -1.475856 0.068143 14 6 0 -3.172464 -0.975593 -0.347343 15 6 0 -3.442015 0.357195 0.322585 16 1 0 -3.835437 -1.756206 0.025862 17 1 0 -3.268030 -0.902498 -1.431834 18 1 0 -3.566349 0.240769 1.400275 19 1 0 -4.327105 0.840668 -0.093760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.377178 0.000000 3 N 1.277277 2.246966 0.000000 4 C 2.126107 2.236312 1.402580 0.000000 5 C 2.219446 1.393487 2.331478 1.452809 0.000000 6 O 3.370273 2.288017 3.506728 2.425934 1.195720 7 C 1.495080 2.418292 2.511817 3.606049 3.605816 8 H 2.085345 2.390157 3.313077 4.151803 3.760187 9 H 2.167477 3.163002 2.918123 4.102973 4.258892 10 H 2.168306 3.173247 2.911587 4.107543 4.265334 11 C 3.427396 3.550108 2.439060 1.350455 2.496040 12 S 4.848331 4.546060 4.073680 2.748621 3.197326 13 S 4.281559 4.858549 3.026739 2.681027 4.079332 14 C 5.827780 6.138317 4.641934 3.913614 5.077045 15 C 6.046493 6.049901 5.011920 3.953804 4.803101 16 H 6.623694 7.048646 5.388265 4.812572 6.045162 17 H 6.074232 6.353622 4.934229 4.215325 5.303038 18 H 6.310170 6.340380 5.287989 4.300524 5.142844 19 H 6.970782 6.870359 5.976680 4.852824 5.561727 6 7 8 9 10 6 O 0.000000 7 C 4.672778 0.000000 8 H 4.650502 1.086826 0.000000 9 H 5.342999 1.093583 1.772176 0.000000 10 H 5.344513 1.093401 1.772686 1.756595 0.000000 11 C 3.057521 4.869459 5.485967 5.274762 5.284216 12 S 3.077409 6.340766 6.783432 6.809259 6.821836 13 S 4.787089 5.494290 6.339443 5.701940 5.715538 14 C 5.434379 7.147722 7.909955 7.445139 7.361415 15 C 4.864287 7.479069 8.097130 7.796243 7.874570 16 H 6.446331 7.869057 8.696976 8.057584 8.058533 17 H 5.617130 7.376269 8.115364 7.798273 7.468054 18 H 5.223712 7.704948 8.330425 7.886399 8.197549 19 H 5.449151 8.425047 8.999880 8.803451 8.793063 11 12 13 14 15 11 C 0.000000 12 S 1.752091 0.000000 13 S 1.748466 2.977244 0.000000 14 C 2.616642 2.712451 1.816389 0.000000 15 C 2.628833 1.828148 2.699659 1.515845 0.000000 16 H 3.552037 3.689404 2.375939 1.090033 2.170090 17 H 3.017862 3.028428 2.405896 1.091144 2.166814 18 H 3.059502 2.415503 3.014789 2.165376 1.091068 19 H 3.557051 2.394932 3.676762 2.167096 1.091088 16 17 18 19 16 H 0.000000 17 H 1.782035 0.000000 18 H 2.439125 3.068696 0.000000 19 H 2.645714 2.439407 1.780665 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5041261 0.4940467 0.3766174 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.4649710408 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.4563648416 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51376156 A.U. after 8 cycles Convg = 0.7451D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11006044D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000843564 0.001616361 -0.000046963 2 8 0.000364613 -0.000208108 -0.000104534 3 7 0.001641226 -0.000343375 0.000158806 4 6 0.000468740 -0.001288271 0.000101965 5 6 0.000593247 -0.000809636 0.000157761 6 8 0.003175465 0.000156186 0.000389951 7 6 -0.000008329 0.002275644 -0.000065519 8 1 0.004086078 -0.000562009 -0.000001327 9 1 -0.004512899 0.001825967 0.000305351 10 1 -0.004596473 0.001779466 -0.000441017 11 6 0.000439502 -0.001862372 -0.000056904 12 16 0.000752417 -0.001315310 -0.000521273 13 16 -0.000924116 -0.001537400 0.000087148 14 6 -0.000754600 -0.000317834 0.000050951 15 6 0.000052395 -0.000123993 -0.000001715 16 1 -0.001460276 0.000183574 -0.000103668 17 1 -0.000495034 -0.000091724 0.000042034 18 1 0.000032148 0.000190986 0.000037067 19 1 0.000302330 0.000431849 0.000011886 ------------------------------------------------------------------- Cartesian Forces: Max 0.004596473 RMS 0.001343650 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000019663 Magnitude of corrector gradient = 0.0096308492 Magnitude of analytic gradient = 0.0101443373 Magnitude of difference = 0.0008183902 Angle between gradients (degrees)= 3.6946 Pt 35 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578143 -0.103387 0.008104 2 8 0 2.528781 1.271103 -0.007129 3 7 0 1.447061 -0.697240 0.005899 4 6 0 0.497850 0.335448 -0.000661 5 6 0 1.179060 1.618017 -0.023405 6 8 0 0.780102 2.744520 -0.062655 7 6 0 3.958993 -0.676193 0.025822 8 1 0 4.646919 0.165195 0.009229 9 1 0 4.158438 -1.275000 0.918698 10 1 0 4.165168 -1.316407 -0.836026 11 6 0 -0.839928 0.152111 0.016347 12 16 0 -2.014065 1.452559 0.001884 13 16 0 -1.476290 -1.475225 0.068029 14 6 0 -3.172089 -0.975340 -0.347374 15 6 0 -3.442239 0.357319 0.322608 16 1 0 -3.834482 -1.756254 0.025981 17 1 0 -3.267584 -0.902394 -1.431862 18 1 0 -3.566368 0.240717 1.400290 19 1 0 -4.327468 0.840451 -0.093781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.375460 0.000000 3 N 1.277502 2.246032 0.000000 4 C 2.126093 2.236106 1.402671 0.000000 5 C 2.218481 1.393686 2.330900 1.452428 0.000000 6 O 3.368758 2.287339 3.506457 2.426343 1.195708 7 C 1.495047 2.416309 2.512099 3.606054 3.604698 8 H 2.086138 2.389520 3.314045 4.152572 3.760026 9 H 2.167762 3.161578 2.918660 4.103495 4.258380 10 H 2.168553 3.171757 2.912098 4.108002 4.264743 11 C 3.427617 3.549774 2.439636 1.350390 2.495351 12 S 4.848647 4.546478 4.074438 2.749120 3.197509 13 S 4.280649 4.856806 3.025740 2.679643 4.077670 14 C 5.826820 6.136953 4.640979 3.912394 5.075722 15 C 6.046169 6.049530 5.011751 3.953389 4.802655 16 H 6.622238 7.046779 5.386706 4.810928 6.043488 17 H 6.073256 6.352307 4.933267 4.214153 5.301780 18 H 6.309644 6.339824 5.287585 4.299943 5.142272 19 H 6.970558 6.870307 5.976589 4.852566 5.561602 6 7 8 9 10 6 O 0.000000 7 C 4.670594 0.000000 8 H 4.648694 1.086946 0.000000 9 H 5.341606 1.093424 1.771979 0.000000 10 H 5.343024 1.093236 1.772480 1.755225 0.000000 11 C 3.057994 4.869889 5.486867 5.275846 5.285270 12 S 3.079075 6.341102 6.784251 6.810281 6.822916 13 S 4.786924 5.493863 6.339410 5.702095 5.715644 14 C 5.434910 7.147103 7.909796 7.445090 7.361416 15 C 4.865730 7.478935 8.097506 7.796800 7.875052 16 H 6.446644 7.867959 8.696344 8.057004 8.057972 17 H 5.617694 7.375596 8.115162 7.798062 7.468081 18 H 5.225041 7.704605 8.330596 7.886822 8.197707 19 H 5.451030 8.424960 9.000345 8.804025 8.793625 11 12 13 14 15 11 C 0.000000 12 S 1.752134 0.000000 13 S 1.748099 2.977499 0.000000 14 C 2.615800 2.712507 1.816089 0.000000 15 C 2.628294 1.828141 2.699627 1.515862 0.000000 16 H 3.550957 3.689306 2.375250 1.089947 2.170030 17 H 3.017085 3.028654 2.405524 1.091126 2.166921 18 H 3.058860 2.415315 3.014598 2.165313 1.091056 19 H 3.556526 2.394924 3.676650 2.167097 1.091067 16 17 18 19 16 H 0.000000 17 H 1.782065 0.000000 18 H 2.438955 3.068723 0.000000 19 H 2.645800 2.439534 1.780787 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5046928 0.4940696 0.3766650 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.5440231048 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.5354161941 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51375411 A.U. after 10 cycles Convg = 0.6342D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11002573D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000933490 0.000860076 -0.000036208 2 8 0.000330207 0.000579753 -0.000116245 3 7 0.001617711 -0.000411381 0.000154763 4 6 0.000612890 -0.001148610 0.000108520 5 6 0.000782396 -0.000376467 0.000151830 6 8 0.002958825 0.000083008 0.000394972 7 6 0.000155742 0.002103638 -0.000061220 8 1 0.003938793 -0.000574248 -0.000001188 9 1 -0.004552550 0.001823928 0.000477048 10 1 -0.004631275 0.001766319 -0.000615107 11 6 0.000572970 -0.001925523 -0.000054597 12 16 0.000823959 -0.001401032 -0.000543439 13 16 -0.000993178 -0.001624725 0.000115002 14 6 -0.000820318 -0.000331187 0.000043471 15 6 0.000051220 -0.000133903 -0.000000329 16 1 -0.001547446 0.000166850 -0.000113468 17 1 -0.000525055 -0.000081651 0.000033612 18 1 0.000004952 0.000192932 0.000040367 19 1 0.000286665 0.000432223 0.000022216 ------------------------------------------------------------------- Cartesian Forces: Max 0.004631275 RMS 0.001326214 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000028845 Magnitude of corrector gradient = 0.0101873679 Magnitude of analytic gradient = 0.0100126996 Magnitude of difference = 0.0009841783 Angle between gradients (degrees)= 5.4968 Pt 35 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578294 -0.103923 0.008113 2 8 0 2.528842 1.271902 -0.007140 3 7 0 1.447106 -0.697240 0.005895 4 6 0 0.498095 0.335660 -0.000647 5 6 0 1.179421 1.618451 -0.023401 6 8 0 0.779570 2.744630 -0.062644 7 6 0 3.959171 -0.676514 0.025826 8 1 0 4.646679 0.165154 0.009228 9 1 0 4.158356 -1.275032 0.919009 10 1 0 4.165094 -1.316459 -0.836340 11 6 0 -0.839656 0.151966 0.016356 12 16 0 -2.013889 1.452358 0.001819 13 16 0 -1.476394 -1.475400 0.068090 14 6 0 -3.172217 -0.975387 -0.347378 15 6 0 -3.442222 0.357292 0.322608 16 1 0 -3.834708 -1.756270 0.025945 17 1 0 -3.267675 -0.902384 -1.431872 18 1 0 -3.566414 0.240723 1.400293 19 1 0 -4.327454 0.840473 -0.093760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.376799 0.000000 3 N 1.277347 2.246741 0.000000 4 C 2.126156 2.236185 1.402692 0.000000 5 C 2.219102 1.393305 2.331296 1.452678 0.000000 6 O 3.369669 2.287348 3.506675 2.426150 1.195700 7 C 1.494990 2.417283 2.512230 3.606140 3.605039 8 H 2.085814 2.389643 3.313759 4.152098 3.759657 9 H 2.167447 3.162269 2.918647 4.103366 4.258455 10 H 2.168243 3.172461 2.912088 4.107891 4.264835 11 C 3.427525 3.549871 2.439372 1.350411 2.495762 12 S 4.848731 4.546322 4.074220 2.749015 3.197725 13 S 4.280776 4.857494 3.025930 2.680163 4.078436 14 C 5.827023 6.137438 4.641154 3.912833 5.076387 15 C 6.046341 6.049699 5.011773 3.953614 4.803106 16 H 6.622474 7.047389 5.386975 4.811451 6.044226 17 H 6.073421 6.352715 4.933398 4.214521 5.302363 18 H 6.309864 6.340059 5.287674 4.300219 5.142760 19 H 6.970769 6.870403 5.976624 4.852776 5.562002 6 7 8 9 10 6 O 0.000000 7 C 4.671393 0.000000 8 H 4.649021 1.086898 0.000000 9 H 5.342052 1.093468 1.772087 0.000000 10 H 5.343485 1.093282 1.772593 1.755851 0.000000 11 C 3.057783 4.869826 5.486355 5.275531 5.284968 12 S 3.078560 6.341145 6.783812 6.810029 6.822660 13 S 4.786974 5.494122 6.339314 5.702160 5.715737 14 C 5.434723 7.147398 7.909686 7.445188 7.361491 15 C 4.865319 7.479135 8.097249 7.796728 7.875016 16 H 6.446511 7.868318 8.696325 8.057185 8.058152 17 H 5.617445 7.375853 8.115011 7.798170 7.468077 18 H 5.224683 7.704863 8.330406 7.886775 8.197778 19 H 5.450548 8.425183 9.000096 8.803979 8.793587 11 12 13 14 15 11 C 0.000000 12 S 1.752157 0.000000 13 S 1.748265 2.977425 0.000000 14 C 2.616117 2.712491 1.816161 0.000000 15 C 2.628555 1.828171 2.699633 1.515856 0.000000 16 H 3.551309 3.689344 2.375354 1.089974 2.170069 17 H 3.017333 3.028574 2.405602 1.091132 2.166899 18 H 3.059145 2.415393 3.014635 2.165333 1.091062 19 H 3.556812 2.395021 3.676684 2.167082 1.091083 16 17 18 19 16 H 0.000000 17 H 1.782100 0.000000 18 H 2.439015 3.068728 0.000000 19 H 2.645790 2.439514 1.780751 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044120 0.4940543 0.3766393 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.4999862441 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.4913795780 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51375266 A.U. after 9 cycles Convg = 0.6061D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11006685D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000870127 0.001566373 -0.000046077 2 8 0.000420221 -0.000091923 -0.000106326 3 7 0.001646046 -0.000349468 0.000156530 4 6 0.000547732 -0.001199513 0.000105345 5 6 0.000670472 -0.000627022 0.000154975 6 8 0.003003192 0.000176967 0.000391884 7 6 0.000060764 0.002142708 -0.000062869 8 1 0.003986014 -0.000570094 -0.000001413 9 1 -0.004515597 0.001808499 0.000409249 10 1 -0.004595156 0.001754936 -0.000545604 11 6 0.000524457 -0.001903026 -0.000052756 12 16 0.000805538 -0.001377906 -0.000538017 13 16 -0.000951520 -0.001585267 0.000108480 14 6 -0.000793522 -0.000330433 0.000048252 15 6 0.000056689 -0.000132812 -0.000001503 16 1 -0.001528703 0.000175627 -0.000116047 17 1 -0.000521962 -0.000085593 0.000038295 18 1 0.000013681 0.000191912 0.000037990 19 1 0.000301528 0.000436033 0.000019614 ------------------------------------------------------------------- Cartesian Forces: Max 0.004595156 RMS 0.001332000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000007112 Magnitude of corrector gradient = 0.0099337810 Magnitude of analytic gradient = 0.0100563787 Magnitude of difference = 0.0005378947 Angle between gradients (degrees)= 3.0027 Pt 35 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09768 NET REACTION COORDINATE UP TO THIS POINT = 3.46297 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.582700 -0.096465 0.007888 2 8 0 2.530611 1.272000 -0.007680 3 7 0 1.455621 -0.699158 0.006724 4 6 0 0.500715 0.329142 -0.000094 5 6 0 1.182571 1.615102 -0.022568 6 8 0 0.795759 2.745234 -0.060556 7 6 0 3.959638 -0.664872 0.025486 8 1 0 4.668010 0.162068 0.009211 9 1 0 4.134690 -1.265571 0.920677 10 1 0 4.140985 -1.307255 -0.838722 11 6 0 -0.837228 0.142141 0.016046 12 16 0 -2.009887 1.445398 -0.000959 13 16 0 -1.481306 -1.483581 0.068522 14 6 0 -3.176228 -0.977082 -0.347118 15 6 0 -3.441891 0.356632 0.322590 16 1 0 -3.842450 -1.755315 0.025433 17 1 0 -3.270315 -0.902916 -1.431650 18 1 0 -3.566192 0.241734 1.400485 19 1 0 -4.325803 0.842764 -0.093715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369544 0.000000 3 N 1.278103 2.245278 0.000000 4 C 2.125057 2.238195 1.403316 0.000000 5 C 2.211504 1.391097 2.330497 1.455722 0.000000 6 O 3.357543 2.276604 3.507675 2.434790 1.195100 7 C 1.489750 2.407216 2.504322 3.599009 3.593423 8 H 2.101276 2.408466 3.325832 4.170653 3.776321 9 H 2.146780 3.142321 2.886787 4.073905 4.231193 10 H 2.147327 3.152220 2.880232 4.078316 4.237746 11 C 3.428251 3.552391 2.442341 1.351045 2.500139 12 S 4.844510 4.543813 4.075406 2.747572 3.197039 13 S 4.294637 4.867701 3.040506 2.686835 4.087344 14 C 5.836674 6.143418 4.653651 3.917468 5.081720 15 C 6.049796 6.051261 5.019969 3.955885 4.805053 16 H 6.635860 7.055610 5.402349 4.817540 6.050855 17 H 6.081153 6.356783 4.944179 4.217581 5.306046 18 H 6.313682 6.341560 5.295891 4.302209 5.144121 19 H 6.972797 6.870376 5.984353 4.854673 5.562712 6 7 8 9 10 6 O 0.000000 7 C 4.652564 0.000000 8 H 4.655313 1.088983 0.000000 9 H 5.310163 1.092176 1.775769 0.000000 10 H 5.312132 1.091971 1.776417 1.759904 0.000000 11 C 3.073858 4.864287 5.505279 5.245949 5.254901 12 S 3.092697 6.331601 6.800100 6.778982 6.790595 13 S 4.804640 5.502364 6.365985 5.684461 5.697748 14 C 5.451094 7.152404 7.934526 7.425634 7.341137 15 C 4.879539 7.477592 8.118285 7.771346 7.849661 16 H 6.463382 7.877921 8.723792 8.042143 8.042558 17 H 5.632215 7.379169 8.138014 7.778114 7.445967 18 H 5.237249 7.703939 8.351292 7.861664 8.173983 19 H 5.463597 8.422334 9.020123 8.778041 8.767219 11 12 13 14 15 11 C 0.000000 12 S 1.753254 0.000000 13 S 1.749447 2.977104 0.000000 14 C 2.618294 2.710827 1.817157 0.000000 15 C 2.631396 1.827767 2.700894 1.515875 0.000000 16 H 3.554122 3.688298 2.377119 1.090088 2.170039 17 H 3.017926 3.024919 2.405877 1.091130 2.166392 18 H 3.061672 2.415562 3.016221 2.166033 1.091105 19 H 3.559927 2.394836 3.678229 2.167389 1.091300 16 17 18 19 16 H 0.000000 17 H 1.782417 0.000000 18 H 2.440346 3.068999 0.000000 19 H 2.645343 2.439574 1.780697 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5062931 0.4930772 0.3761903 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.3422724024 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.3336519355 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51449455 A.U. after 12 cycles Convg = 0.9652D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11538319D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 1.92D-10 1.67D-07 XBig12= 1.76D-01 1.49D-01. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 1.92D-10 1.67D-07 XBig12= 3.40D-02 5.14D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 1.92D-10 1.67D-07 XBig12= 5.36D-04 5.91D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 1.92D-10 1.67D-07 XBig12= 9.74D-06 6.66D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 1.92D-10 1.67D-07 XBig12= 9.73D-08 4.96D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 35 vectors produced by pass 5 Test12= 1.92D-10 1.67D-07 XBig12= 8.89D-10 4.47D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 6 Test12= 1.92D-10 1.67D-07 XBig12= 6.37D-12 2.82D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 309 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000658834 0.000580024 -0.000017586 2 8 0.000401398 0.001373759 -0.000048747 3 7 0.001233823 0.000375459 0.000080013 4 6 0.000682456 -0.000311915 0.000101681 5 6 0.000343325 0.000647890 0.000122407 6 8 0.000192987 0.000191961 0.000330981 7 6 0.000745686 0.000308257 -0.000040229 8 1 0.001552808 -0.001105377 -0.000013249 9 1 -0.002453648 0.000766810 0.000351969 10 1 -0.002490966 0.000710745 -0.000426613 11 6 0.000666505 -0.001274302 -0.000010573 12 16 0.000819049 -0.001154471 -0.000501302 13 16 -0.000568908 -0.001121302 0.000098198 14 6 -0.000591603 -0.000332094 0.000059377 15 6 0.000192001 -0.000148724 -0.000021858 16 1 -0.001340266 0.000139418 -0.000126027 17 1 -0.000546649 -0.000133349 0.000052609 18 1 0.000065432 0.000129150 -0.000003775 19 1 0.000437739 0.000358062 0.000012724 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490966 RMS 0.000756725 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.583773 -0.095344 0.007881 2 8 0 2.531221 1.274990 -0.007629 3 7 0 1.456777 -0.697396 0.006727 4 6 0 0.501733 0.330175 0.000044 5 6 0 1.182352 1.617118 -0.022394 6 8 0 0.791466 2.745910 -0.060163 7 6 0 3.960106 -0.666872 0.025468 8 1 0 4.667155 0.160089 0.009153 9 1 0 4.134700 -1.266665 0.921360 10 1 0 4.141015 -1.308467 -0.839415 11 6 0 -0.836063 0.141299 0.016104 12 16 0 -2.008751 1.444142 -0.001662 13 16 0 -1.481345 -1.484450 0.068643 14 6 0 -3.176719 -0.977588 -0.347011 15 6 0 -3.441300 0.356377 0.322518 16 1 0 -3.844151 -1.755135 0.025220 17 1 0 -3.271195 -0.903229 -1.431522 18 1 0 -3.565948 0.241822 1.400414 19 1 0 -4.324824 0.843224 -0.093735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.371430 0.000000 3 N 1.277728 2.246095 0.000000 4 C 2.125093 2.238651 1.402874 0.000000 5 C 2.213013 1.391660 2.330908 1.456012 0.000000 6 O 3.360018 2.278840 3.507629 2.433792 1.195152 7 C 1.490384 2.411149 2.503585 3.599319 3.596501 8 H 2.098982 2.409460 3.322922 4.168903 3.777271 9 H 2.147513 3.145502 2.886502 4.073963 4.233585 10 H 2.148156 3.155559 2.880017 4.078506 4.240313 11 C 3.428024 3.553086 2.441436 1.351158 2.500704 12 S 4.843696 4.543126 4.073836 2.746535 3.195855 13 S 4.296335 4.870423 3.042342 2.688897 4.089413 14 C 5.838457 6.145720 4.655419 3.919400 5.083245 15 C 6.050170 6.051765 5.020091 3.956284 4.804851 16 H 6.638782 7.058903 5.405460 4.820359 6.053106 17 H 6.083191 6.359257 4.946175 4.219674 5.307719 18 H 6.314420 6.342357 5.296438 4.302890 5.144140 19 H 6.972801 6.870166 5.984188 4.854653 5.561743 6 7 8 9 10 6 O 0.000000 7 C 4.657756 0.000000 8 H 4.659639 1.088141 0.000000 9 H 5.314260 1.092181 1.775179 0.000000 10 H 5.316454 1.091968 1.775823 1.761283 0.000000 11 C 3.072240 4.863791 5.503254 5.245029 5.254049 12 S 3.088565 6.331222 6.798281 6.778085 6.789573 13 S 4.803978 5.502698 6.364911 5.684586 5.697935 14 C 5.449147 7.153290 7.933947 7.426250 7.341742 15 C 4.875717 7.477706 8.116882 7.771014 7.849414 16 H 6.461860 7.879768 8.724143 8.043863 8.044252 17 H 5.630457 7.380406 8.137788 7.779166 7.446856 18 H 5.233621 7.704394 8.350225 7.861616 8.174197 19 H 5.458732 8.422271 9.018477 8.777562 8.766769 11 12 13 14 15 11 C 0.000000 12 S 1.752973 0.000000 13 S 1.749918 2.976534 0.000000 14 C 2.619625 2.710755 1.817683 0.000000 15 C 2.631998 1.827710 2.700837 1.515828 0.000000 16 H 3.556001 3.688467 2.378657 1.090230 2.170059 17 H 3.019360 3.024635 2.406632 1.091155 2.166148 18 H 3.062465 2.415833 3.016488 2.166092 1.091109 19 H 3.560367 2.394529 3.678288 2.167406 1.091284 16 17 18 19 16 H 0.000000 17 H 1.782167 0.000000 18 H 2.440572 3.068857 0.000000 19 H 2.645122 2.439243 1.780465 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5053912 0.4930917 0.3761427 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.2501635107 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.2415454991 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51451891 A.U. after 10 cycles Convg = 0.5292D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11506001D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000664092 0.001113274 -0.000024371 2 8 0.000236971 0.000659416 -0.000040893 3 7 0.001146411 0.000194467 0.000090446 4 6 0.000478259 -0.000488094 0.000091357 5 6 0.000202574 0.000046158 0.000136252 6 8 0.000787842 0.000163989 0.000323442 7 6 0.000091339 0.000857187 -0.000042381 8 1 0.002177087 -0.000792817 -0.000018010 9 1 -0.002491667 0.000725363 0.000261721 10 1 -0.002539694 0.000674009 -0.000339469 11 6 0.000484683 -0.001216847 -0.000025975 12 16 0.000683461 -0.000951330 -0.000456534 13 16 -0.000484612 -0.001058857 0.000049301 14 6 -0.000519198 -0.000291998 0.000050412 15 6 0.000198052 -0.000116094 -0.000021009 16 1 -0.001160805 0.000150035 -0.000084002 17 1 -0.000477017 -0.000150252 0.000050918 18 1 0.000101071 0.000129779 0.000008245 19 1 0.000421152 0.000352612 -0.000009451 ------------------------------------------------------------------- Cartesian Forces: Max 0.002539694 RMS 0.000746733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000048620 Magnitude of corrector gradient = 0.0057580815 Magnitude of analytic gradient = 0.0056377118 Magnitude of difference = 0.0005404453 Angle between gradients (degrees)= 5.3002 Pt 36 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.584221 -0.094426 0.007888 2 8 0 2.531192 1.276822 -0.007547 3 7 0 1.457263 -0.696211 0.006722 4 6 0 0.502101 0.330850 0.000133 5 6 0 1.181682 1.618237 -0.022241 6 8 0 0.788321 2.746168 -0.059867 7 6 0 3.960058 -0.668099 0.025454 8 1 0 4.666729 0.158814 0.009093 9 1 0 4.135337 -1.267815 0.921439 10 1 0 4.141642 -1.309681 -0.839485 11 6 0 -0.835569 0.141059 0.016107 12 16 0 -2.008127 1.443760 -0.002067 13 16 0 -1.481066 -1.484771 0.068545 14 6 0 -3.176797 -0.977860 -0.346950 15 6 0 -3.440762 0.356292 0.322447 16 1 0 -3.844864 -1.754990 0.025222 17 1 0 -3.271705 -0.903563 -1.431436 18 1 0 -3.565616 0.241891 1.400351 19 1 0 -4.324040 0.843521 -0.093809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.372360 0.000000 3 N 1.277569 2.246416 0.000000 4 C 2.125122 2.238779 1.402580 0.000000 5 C 2.213874 1.392105 2.330977 1.455918 0.000000 6 O 3.361372 2.280200 3.507405 2.432958 1.195147 7 C 1.490750 2.413601 2.503023 3.599446 3.598470 8 H 2.097849 2.410547 3.321407 4.168190 3.778419 9 H 2.148808 3.148249 2.887130 4.074916 4.236025 10 H 2.149523 3.158429 2.880678 4.079530 4.242872 11 C 3.427898 3.553251 2.440939 1.351161 2.500565 12 S 4.843116 4.542390 4.072896 2.745873 3.194640 13 S 4.296895 4.871386 3.042931 2.689630 4.089881 14 C 5.839153 6.146538 4.656063 3.920138 5.083453 15 C 6.050001 6.051487 5.019770 3.956096 4.803988 16 H 6.640099 7.060244 5.406839 4.821562 6.053683 17 H 6.084261 6.360437 4.947164 4.220755 5.308292 18 H 6.314473 6.342265 5.296372 4.302888 5.143436 19 H 6.972386 6.869453 5.983673 4.854203 5.560421 6 7 8 9 10 6 O 0.000000 7 C 4.660946 0.000000 8 H 4.662747 1.087859 0.000000 9 H 5.317663 1.092323 1.774830 0.000000 10 H 5.320008 1.092117 1.775466 1.761432 0.000000 11 C 3.070730 4.863421 5.502331 5.245422 5.254457 12 S 3.085405 6.330872 6.797419 6.778470 6.789873 13 S 4.802858 5.502240 6.363984 5.684935 5.698248 14 C 5.447289 7.153275 7.933455 7.426991 7.342497 15 C 4.872659 7.477280 8.115947 7.771344 7.849739 16 H 6.460191 7.880237 8.724112 8.045132 8.045514 17 H 5.628992 7.380811 8.137721 7.780294 7.448024 18 H 5.230718 7.704168 8.349492 7.862141 8.174722 19 H 5.455038 8.421728 9.017391 8.777786 8.766988 11 12 13 14 15 11 C 0.000000 12 S 1.752785 0.000000 13 S 1.750068 2.976419 0.000000 14 C 2.620142 2.710900 1.817993 0.000000 15 C 2.631957 1.827659 2.700812 1.515827 0.000000 16 H 3.556817 3.688679 2.379587 1.090301 2.170059 17 H 3.020162 3.024840 2.407101 1.091164 2.166085 18 H 3.062590 2.415997 3.016690 2.166110 1.091125 19 H 3.560192 2.394192 3.678288 2.167412 1.091257 16 17 18 19 16 H 0.000000 17 H 1.781935 0.000000 18 H 2.440594 3.068790 0.000000 19 H 2.645003 2.439049 1.780360 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5048450 0.4931887 0.3761640 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.2322620647 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.2236456812 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51451281 A.U. after 9 cycles Convg = 0.7954D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11482118D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000611717 0.001233668 -0.000026579 2 8 0.000209704 0.000324012 -0.000037073 3 7 0.001118581 0.000069515 0.000095994 4 6 0.000373037 -0.000622661 0.000086794 5 6 0.000240710 -0.000273791 0.000143304 6 8 0.001116496 0.000230455 0.000316450 7 6 0.000033110 0.001158124 -0.000047478 8 1 0.002441286 -0.000688565 -0.000018033 9 1 -0.002633560 0.000810894 0.000210007 10 1 -0.002691126 0.000765770 -0.000289687 11 6 0.000394670 -0.001195414 -0.000039338 12 16 0.000590516 -0.000909678 -0.000424666 13 16 -0.000513794 -0.001025496 0.000019308 14 6 -0.000482862 -0.000263428 0.000049687 15 6 0.000164017 -0.000098145 -0.000022466 16 1 -0.001062725 0.000153615 -0.000050475 17 1 -0.000424872 -0.000147734 0.000048079 18 1 0.000126632 0.000136576 0.000003716 19 1 0.000388464 0.000342281 -0.000017541 ------------------------------------------------------------------- Cartesian Forces: Max 0.002691126 RMS 0.000783525 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000051551 Magnitude of corrector gradient = 0.0051482366 Magnitude of analytic gradient = 0.0059154874 Magnitude of difference = 0.0012358413 Angle between gradients (degrees)= 10.0717 Pt 36 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.583374 -0.095549 0.007881 2 8 0 2.531063 1.273966 -0.007632 3 7 0 1.456333 -0.697729 0.006708 4 6 0 0.501414 0.329986 0.000000 5 6 0 1.182253 1.616562 -0.022455 6 8 0 0.792270 2.745718 -0.060299 7 6 0 3.959990 -0.666581 0.025476 8 1 0 4.666801 0.160450 0.009174 9 1 0 4.135167 -1.266476 0.921040 10 1 0 4.141480 -1.308231 -0.839078 11 6 0 -0.836416 0.141722 0.016097 12 16 0 -2.009059 1.444637 -0.001420 13 16 0 -1.481195 -1.484045 0.068584 14 6 0 -3.176492 -0.977413 -0.347043 15 6 0 -3.441425 0.356475 0.322537 16 1 0 -3.843507 -1.755188 0.025293 17 1 0 -3.270935 -0.903149 -1.431564 18 1 0 -3.566033 0.241788 1.400427 19 1 0 -4.325083 0.843056 -0.093724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.370602 0.000000 3 N 1.277828 2.245625 0.000000 4 C 2.125018 2.238444 1.402894 0.000000 5 C 2.212551 1.391718 2.330646 1.455789 0.000000 6 O 3.359390 2.278646 3.507534 2.433925 1.195204 7 C 1.490455 2.410114 2.503921 3.599381 3.595950 8 H 2.099096 2.408646 3.323188 4.168845 3.776682 9 H 2.147787 3.144746 2.887149 4.074453 4.233413 10 H 2.148403 3.154757 2.880640 4.078957 4.240084 11 C 3.428021 3.552809 2.441610 1.351107 2.500333 12 S 4.843832 4.543333 4.074155 2.746802 3.196009 13 S 4.295617 4.869358 3.041577 2.688150 4.088521 14 C 5.837783 6.144924 4.654721 3.918766 5.082590 15 C 6.049921 6.051563 5.019873 3.956098 4.804710 16 H 6.637734 7.057762 5.404338 4.819433 6.052210 17 H 6.082528 6.358505 4.945491 4.219077 5.307110 18 H 6.314126 6.342129 5.296159 4.302685 5.144008 19 H 6.972667 6.870213 5.984051 4.854595 5.561847 6 7 8 9 10 6 O 0.000000 7 C 4.656779 0.000000 8 H 4.658371 1.088039 0.000000 9 H 5.313726 1.092060 1.774895 0.000000 10 H 5.315846 1.091837 1.775533 1.760625 0.000000 11 C 3.072337 4.864046 5.503252 5.245815 5.254821 12 S 3.089292 6.331470 6.798261 6.778833 6.790368 13 S 4.803764 5.502417 6.364412 5.684852 5.698178 14 C 5.449312 7.152955 7.933402 7.426436 7.341952 15 C 4.876394 7.477689 8.116646 7.771546 7.849908 16 H 6.461882 7.879063 8.723260 8.043659 8.044062 17 H 5.630651 7.380054 8.137236 7.779274 7.447082 18 H 5.234329 7.704326 8.349955 7.862135 8.174577 19 H 5.459720 8.422330 9.018343 8.778138 8.767342 11 12 13 14 15 11 C 0.000000 12 S 1.752994 0.000000 13 S 1.749746 2.976696 0.000000 14 C 2.619216 2.710845 1.817541 0.000000 15 C 2.631748 1.827763 2.700835 1.515844 0.000000 16 H 3.555411 3.688467 2.378217 1.090173 2.170056 17 H 3.019000 3.024854 2.406461 1.091156 2.166238 18 H 3.062220 2.415820 3.016431 2.166066 1.091113 19 H 3.560159 2.394657 3.678239 2.167381 1.091277 16 17 18 19 16 H 0.000000 17 H 1.782201 0.000000 18 H 2.440471 3.068898 0.000000 19 H 2.645175 2.439319 1.780496 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5056577 0.4931165 0.3761734 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.2926267980 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.2840084990 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51450361 A.U. after 10 cycles Convg = 0.7649D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11513054D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000763848 0.000702176 -0.000019037 2 8 0.000225525 0.001101893 -0.000048247 3 7 0.001160179 0.000155840 0.000090339 4 6 0.000524832 -0.000427260 0.000093419 5 6 0.000240761 0.000309203 0.000131747 6 8 0.000738530 0.000058084 0.000329591 7 6 0.000060123 0.000761289 -0.000036644 8 1 0.002191303 -0.000722608 -0.000019658 9 1 -0.002518631 0.000704563 0.000363034 10 1 -0.002562726 0.000644287 -0.000444752 11 6 0.000524039 -0.001256406 -0.000023960 12 16 0.000704503 -0.001010456 -0.000465128 13 16 -0.000520606 -0.001090455 0.000059531 14 6 -0.000532469 -0.000296039 0.000045771 15 6 0.000195570 -0.000124734 -0.000019717 16 1 -0.001219103 0.000141438 -0.000088818 17 1 -0.000492833 -0.000144522 0.000054720 18 1 0.000095382 0.000133050 0.000005140 19 1 0.000421777 0.000360656 -0.000007330 ------------------------------------------------------------------- Cartesian Forces: Max 0.002562726 RMS 0.000757108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000068818 Magnitude of corrector gradient = 0.0060157144 Magnitude of analytic gradient = 0.0057160402 Magnitude of difference = 0.0013038341 Angle between gradients (degrees)= 12.4228 Pt 36 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.583726 -0.095741 0.007884 2 8 0 2.531209 1.275340 -0.007644 3 7 0 1.456583 -0.697297 0.006704 4 6 0 0.501796 0.330447 0.000032 5 6 0 1.182414 1.617383 -0.022437 6 8 0 0.790836 2.745918 -0.060242 7 6 0 3.960094 -0.667372 0.025482 8 1 0 4.666317 0.160112 0.009165 9 1 0 4.135357 -1.266914 0.921456 10 1 0 4.141699 -1.308710 -0.839489 11 6 0 -0.835974 0.141481 0.016139 12 16 0 -2.008702 1.444256 -0.001597 13 16 0 -1.481213 -1.484325 0.068694 14 6 0 -3.176668 -0.977568 -0.347019 15 6 0 -3.441281 0.356388 0.322534 16 1 0 -3.844087 -1.755170 0.025159 17 1 0 -3.271190 -0.903184 -1.431534 18 1 0 -3.566060 0.241788 1.400422 19 1 0 -4.324855 0.843169 -0.093709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.372174 0.000000 3 N 1.277624 2.246402 0.000000 4 C 2.125119 2.238615 1.402825 0.000000 5 C 2.213457 1.391568 2.331043 1.456005 0.000000 6 O 3.360673 2.279093 3.507624 2.433450 1.195137 7 C 1.490457 2.411833 2.503760 3.599460 3.596931 8 H 2.098249 2.408880 3.322281 4.168013 3.776536 9 H 2.147980 3.146359 2.887397 4.074720 4.234380 10 H 2.148632 3.156416 2.880924 4.079280 4.241105 11 C 3.427928 3.553044 2.441199 1.351146 2.500732 12 S 4.843767 4.543056 4.073637 2.746484 3.195877 13 S 4.295998 4.870432 3.042023 2.688947 4.089475 14 C 5.838297 6.145781 4.655179 3.919496 5.083377 15 C 6.050135 6.051787 5.019868 3.956329 4.804963 16 H 6.638583 7.058999 5.405233 4.820491 6.053271 17 H 6.083086 6.359344 4.945984 4.219792 5.307862 18 H 6.314503 6.342520 5.296345 4.303069 5.144394 19 H 6.972831 6.870211 5.983991 4.854713 5.561879 6 7 8 9 10 6 O 0.000000 7 C 4.658551 0.000000 8 H 4.659460 1.088001 0.000000 9 H 5.315296 1.092216 1.774992 0.000000 10 H 5.317474 1.092003 1.775634 1.761452 0.000000 11 C 3.071715 4.863805 5.502327 5.245694 5.254749 12 S 3.087908 6.331369 6.797428 6.778785 6.790311 13 S 4.803518 5.502463 6.363949 5.685097 5.698490 14 C 5.448639 7.153206 7.933070 7.426874 7.342390 15 C 4.875160 7.477746 8.116026 7.771696 7.850124 16 H 6.461393 7.879629 8.723276 8.044456 8.044857 17 H 5.629959 7.380377 8.136967 7.779832 7.447543 18 H 5.233234 7.704546 8.349509 7.862405 8.175011 19 H 5.458193 8.422371 9.017668 8.778280 8.767515 11 12 13 14 15 11 C 0.000000 12 S 1.752948 0.000000 13 S 1.749955 2.976537 0.000000 14 C 2.619734 2.710847 1.817742 0.000000 15 C 2.632051 1.827786 2.700838 1.515836 0.000000 16 H 3.556138 3.688588 2.378745 1.090243 2.170106 17 H 3.019497 3.024742 2.406746 1.091164 2.166150 18 H 3.062625 2.415978 3.016547 2.166104 1.091121 19 H 3.560439 2.394651 3.678302 2.167391 1.091291 16 17 18 19 16 H 0.000000 17 H 1.782147 0.000000 18 H 2.440593 3.068858 0.000000 19 H 2.645115 2.439208 1.780409 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5052169 0.4931203 0.3761490 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.2391729804 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.2305554592 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51450391 A.U. after 10 cycles Convg = 0.4916D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11493955D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000636325 0.001433756 -0.000029837 2 8 0.000285450 0.000324494 -0.000037689 3 7 0.001159363 0.000169984 0.000094102 4 6 0.000425918 -0.000536952 0.000090727 5 6 0.000191628 -0.000108646 0.000140086 6 8 0.000860894 0.000245709 0.000321821 7 6 0.000050558 0.000931110 -0.000043059 8 1 0.002298950 -0.000745887 -0.000018458 9 1 -0.002542005 0.000736086 0.000241773 10 1 -0.002591256 0.000685959 -0.000320699 11 6 0.000453679 -0.001219092 -0.000028145 12 16 0.000649795 -0.000963467 -0.000447283 13 16 -0.000498062 -0.001049853 0.000039187 14 6 -0.000502348 -0.000287049 0.000053528 15 6 0.000192250 -0.000113286 -0.000021492 16 1 -0.001151421 0.000156846 -0.000079518 17 1 -0.000466279 -0.000151516 0.000055955 18 1 0.000115885 0.000133687 0.000003256 19 1 0.000430674 0.000358117 -0.000014253 ------------------------------------------------------------------- Cartesian Forces: Max 0.002591256 RMS 0.000766336 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000016021 Magnitude of corrector gradient = 0.0056423535 Magnitude of analytic gradient = 0.0057857136 Magnitude of difference = 0.0007032294 Angle between gradients (degrees)= 6.9081 Pt 36 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.583703 -0.095095 0.007889 2 8 0 2.531127 1.275243 -0.007584 3 7 0 1.456637 -0.696986 0.006703 4 6 0 0.501697 0.330510 0.000051 5 6 0 1.181927 1.617420 -0.022375 6 8 0 0.790200 2.745933 -0.060141 7 6 0 3.960014 -0.667480 0.025474 8 1 0 4.666463 0.159808 0.009136 9 1 0 4.135616 -1.267276 0.921242 10 1 0 4.141935 -1.309082 -0.839271 11 6 0 -0.836055 0.141555 0.016111 12 16 0 -2.008690 1.444316 -0.001674 13 16 0 -1.481062 -1.484268 0.068573 14 6 0 -3.176584 -0.977604 -0.347004 15 6 0 -3.441131 0.356392 0.322498 16 1 0 -3.844055 -1.755116 0.025251 17 1 0 -3.271254 -0.903326 -1.431508 18 1 0 -3.565857 0.241816 1.400391 19 1 0 -4.324632 0.843239 -0.093761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.371434 0.000000 3 N 1.277713 2.245979 0.000000 4 C 2.125076 2.238563 1.402748 0.000000 5 C 2.213278 1.391993 2.330834 1.455800 0.000000 6 O 3.360465 2.279588 3.507463 2.433337 1.195165 7 C 1.490693 2.411842 2.503622 3.599526 3.597336 8 H 2.098301 2.409177 3.322211 4.168272 3.777250 9 H 2.148640 3.146665 2.887653 4.075154 4.235111 10 H 2.149310 3.156761 2.881174 4.079713 4.241861 11 C 3.427946 3.552988 2.441244 1.351126 2.500382 12 S 4.843547 4.542968 4.073541 2.746382 3.195376 13 S 4.296021 4.870150 3.041992 2.688763 4.089040 14 C 5.838294 6.145608 4.655168 3.919357 5.082927 15 C 6.049913 6.051538 5.019707 3.956076 4.804352 16 H 6.638678 7.058832 5.405305 4.820377 6.052831 17 H 6.083225 6.359352 4.946108 4.219819 5.307602 18 H 6.314242 6.342206 5.296145 4.302768 5.143734 19 H 6.972509 6.869897 5.983765 4.854394 5.561173 6 7 8 9 10 6 O 0.000000 7 C 4.659017 0.000000 8 H 4.660285 1.087999 0.000000 9 H 5.316086 1.092242 1.774909 0.000000 10 H 5.318301 1.092032 1.775546 1.761021 0.000000 11 C 3.071369 4.863836 5.502552 5.246101 5.255132 12 S 3.087298 6.331339 6.797628 6.779160 6.790653 13 S 4.803103 5.502210 6.363850 5.685174 5.698506 14 C 5.448155 7.153038 7.933091 7.427020 7.342543 15 C 4.874473 7.477532 8.116029 7.771865 7.850249 16 H 6.460887 7.879496 8.723308 8.044622 8.045023 17 H 5.629668 7.380357 8.137141 7.780078 7.447870 18 H 5.232494 7.704281 8.349455 7.862546 8.175049 19 H 5.457370 8.422104 9.017619 8.778399 8.767612 11 12 13 14 15 11 C 0.000000 12 S 1.752877 0.000000 13 S 1.749882 2.976564 0.000000 14 C 2.619627 2.710890 1.817748 0.000000 15 C 2.631815 1.827719 2.700810 1.515837 0.000000 16 H 3.556053 3.688585 2.378859 1.090237 2.170062 17 H 3.019532 3.024883 2.406766 1.091160 2.166168 18 H 3.062369 2.415898 3.016533 2.166081 1.091118 19 H 3.560141 2.394444 3.678250 2.167397 1.091267 16 17 18 19 16 H 0.000000 17 H 1.782076 0.000000 18 H 2.440521 3.068843 0.000000 19 H 2.645102 2.439192 1.780432 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5052500 0.4931620 0.3761742 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.2654355046 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.2568182766 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51450093 A.U. after 9 cycles Convg = 0.4350D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11494033D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000698661 0.000902484 -0.000022486 2 8 0.000201693 0.000777913 -0.000045139 3 7 0.001151125 0.000118752 0.000094109 4 6 0.000449828 -0.000544809 0.000090792 5 6 0.000262798 -0.000021679 0.000138961 6 8 0.000957798 0.000161344 0.000323722 7 6 0.000067867 0.000992346 -0.000044598 8 1 0.002317610 -0.000741026 -0.000017711 9 1 -0.002607672 0.000785339 0.000270013 10 1 -0.002659641 0.000734979 -0.000350136 11 6 0.000459710 -0.001233691 -0.000031813 12 16 0.000648738 -0.000964235 -0.000447130 13 16 -0.000524517 -0.001065765 0.000039564 14 6 -0.000512413 -0.000281568 0.000049482 15 6 0.000177608 -0.000111546 -0.000020405 16 1 -0.001144625 0.000149913 -0.000071566 17 1 -0.000459930 -0.000146119 0.000051399 18 1 0.000109583 0.000135160 0.000004819 19 1 0.000405780 0.000352210 -0.000011877 ------------------------------------------------------------------- Cartesian Forces: Max 0.002659641 RMS 0.000773012 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000003509 Magnitude of corrector gradient = 0.0057194012 Magnitude of analytic gradient = 0.0058361136 Magnitude of difference = 0.0003214735 Angle between gradients (degrees)= 2.9709 Pt 36 Step number 6 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.583502 -0.095709 0.007890 2 8 0 2.531074 1.274783 -0.007612 3 7 0 1.456347 -0.697415 0.006691 4 6 0 0.501567 0.330351 0.000014 5 6 0 1.182221 1.617080 -0.022436 6 8 0 0.791095 2.745816 -0.060264 7 6 0 3.960022 -0.667218 0.025482 8 1 0 4.666254 0.160237 0.009159 9 1 0 4.135669 -1.266923 0.921201 10 1 0 4.141995 -1.308702 -0.839227 11 6 0 -0.836223 0.141754 0.016111 12 16 0 -2.008922 1.444551 -0.001504 13 16 0 -1.481104 -1.484063 0.068600 14 6 0 -3.176511 -0.977478 -0.347032 15 6 0 -3.441319 0.356441 0.322523 16 1 0 -3.843684 -1.755183 0.025267 17 1 0 -3.271051 -0.903200 -1.431547 18 1 0 -3.565991 0.241783 1.400412 19 1 0 -4.324941 0.843096 -0.093729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.371582 0.000000 3 N 1.277705 2.246065 0.000000 4 C 2.125098 2.238506 1.402837 0.000000 5 C 2.213177 1.391687 2.330855 1.455839 0.000000 6 O 3.360303 2.279088 3.507547 2.433502 1.195180 7 C 1.490550 2.411297 2.503927 3.599542 3.596733 8 H 2.098420 2.408627 3.322510 4.168169 3.776489 9 H 2.148279 3.146059 2.887808 4.075116 4.234476 10 H 2.148921 3.156112 2.881312 4.079649 4.241181 11 C 3.427969 3.552887 2.441346 1.351114 2.500437 12 S 4.843846 4.543173 4.073840 2.746634 3.195872 13 S 4.295606 4.869765 3.041589 2.688454 4.088848 14 C 5.837913 6.145276 4.654775 3.919071 5.082877 15 C 6.049950 6.051596 5.019710 3.956139 4.804719 16 H 6.637987 7.058280 5.404585 4.819885 6.052616 17 H 6.082747 6.358920 4.945621 4.219439 5.307451 18 H 6.314212 6.342226 5.296077 4.302788 5.144070 19 H 6.972680 6.870132 5.983857 4.854573 5.561742 6 7 8 9 10 6 O 0.000000 7 C 4.658139 0.000000 8 H 4.659066 1.087985 0.000000 9 H 5.315217 1.092159 1.774859 0.000000 10 H 5.317371 1.091942 1.775496 1.760935 0.000000 11 C 3.071666 4.863999 5.502512 5.246263 5.255291 12 S 3.088176 6.331555 6.797613 6.779342 6.790874 13 S 4.803266 5.502267 6.363746 5.685264 5.698610 14 C 5.448582 7.152980 7.932857 7.426990 7.342513 15 C 4.875342 7.477697 8.115998 7.772032 7.850415 16 H 6.461229 7.879181 8.722851 8.044326 8.044736 17 H 5.629988 7.380178 8.136789 7.779925 7.447720 18 H 5.233350 7.704387 8.349376 7.862659 8.175148 19 H 5.458506 8.422343 9.017675 8.778621 8.767840 11 12 13 14 15 11 C 0.000000 12 S 1.752944 0.000000 13 S 1.749831 2.976623 0.000000 14 C 2.619447 2.710882 1.817631 0.000000 15 C 2.631825 1.827769 2.700809 1.515839 0.000000 16 H 3.555739 3.688545 2.378480 1.090207 2.170072 17 H 3.019277 3.024886 2.406606 1.091159 2.166206 18 H 3.062341 2.415882 3.016458 2.166068 1.091116 19 H 3.560211 2.394619 3.678237 2.167382 1.091278 16 17 18 19 16 H 0.000000 17 H 1.782159 0.000000 18 H 2.440493 3.068871 0.000000 19 H 2.645150 2.439261 1.780460 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5053762 0.4931430 0.3761714 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.2689761413 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.2603585400 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51449555 A.U. after 8 cycles Convg = 0.8046D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11497920D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000693198 0.001110882 -0.000025216 2 8 0.000263399 0.000647984 -0.000043157 3 7 0.001164243 0.000144194 0.000093456 4 6 0.000472676 -0.000500240 0.000091635 5 6 0.000226407 0.000067947 0.000136517 6 8 0.000857622 0.000157232 0.000326031 7 6 0.000053797 0.000894695 -0.000040816 8 1 0.002286741 -0.000723865 -0.000018736 9 1 -0.002571864 0.000741656 0.000307062 10 1 -0.002619892 0.000686662 -0.000388125 11 6 0.000486074 -0.001247756 -0.000027382 12 16 0.000675393 -0.000989778 -0.000456048 13 16 -0.000517329 -0.001077754 0.000049612 14 6 -0.000520279 -0.000290367 0.000049501 15 6 0.000189533 -0.000118078 -0.000020412 16 1 -0.001185516 0.000148844 -0.000083028 17 1 -0.000477890 -0.000146188 0.000054213 18 1 0.000103598 0.000134658 0.000004812 19 1 0.000420088 0.000359272 -0.000009918 ------------------------------------------------------------------- Cartesian Forces: Max 0.002619892 RMS 0.000767962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002997 Magnitude of corrector gradient = 0.0058272932 Magnitude of analytic gradient = 0.0057979833 Magnitude of difference = 0.0002141826 Angle between gradients (degrees)= 2.0915 Pt 36 Step number 7 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09417 NET REACTION COORDINATE UP TO THIS POINT = 3.55714 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 7 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.589611 -0.085659 0.007672 2 8 0 2.533206 1.280396 -0.007965 3 7 0 1.466829 -0.696077 0.007544 4 6 0 0.505611 0.325513 0.000853 5 6 0 1.184132 1.617034 -0.021156 6 8 0 0.799044 2.747403 -0.057292 7 6 0 3.960929 -0.658653 0.025084 8 1 0 4.687230 0.153312 0.008984 9 1 0 4.112227 -1.260030 0.923467 10 1 0 4.118077 -1.302271 -0.842225 11 6 0 -0.832062 0.130602 0.015820 12 16 0 -2.002966 1.435782 -0.005594 13 16 0 -1.485762 -1.493683 0.068916 14 6 0 -3.181128 -0.980066 -0.346575 15 6 0 -3.439609 0.355421 0.322315 16 1 0 -3.854109 -1.753790 0.024646 17 1 0 -3.275261 -0.904595 -1.431070 18 1 0 -3.564887 0.243020 1.400439 19 1 0 -4.321112 0.846342 -0.093864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367308 0.000000 3 N 1.277987 2.245851 0.000000 4 C 2.124186 2.241210 1.402723 0.000000 5 C 2.208023 1.390504 2.330499 1.459076 0.000000 6 O 3.352103 2.271973 3.508233 2.440295 1.194710 7 C 1.486317 2.408193 2.494443 3.592825 3.590472 8 H 2.111187 2.431136 3.330532 4.185171 3.796720 9 H 2.129832 3.132831 2.855711 4.046337 4.212309 10 H 2.130418 3.142925 2.849333 4.050972 4.219542 11 C 3.428510 3.556349 2.443024 1.351881 2.505171 12 S 4.838050 4.538834 4.072404 2.743301 3.192286 13 S 4.312187 4.884007 3.059041 2.698086 4.100367 14 C 5.850375 6.154507 4.670070 3.926485 5.089825 15 C 6.053516 6.053032 5.027710 3.958408 4.805063 16 H 6.656162 7.071432 5.425074 4.830241 6.062049 17 H 6.094043 6.366923 4.959889 4.225939 5.313441 18 H 6.318677 6.344012 5.304736 4.305182 5.144126 19 H 6.974025 6.868585 5.990793 4.855665 5.559403 6 7 8 9 10 6 O 0.000000 7 C 4.648174 0.000000 8 H 4.674579 1.089522 0.000000 9 H 5.291369 1.091621 1.778888 0.000000 10 H 5.294522 1.091406 1.779667 1.766207 0.000000 11 C 3.084396 4.857548 5.519342 5.215714 5.224294 12 S 3.094234 6.321048 6.812023 6.747306 6.757519 13 S 4.819033 5.510503 6.389210 5.667657 5.680654 14 C 5.460721 7.158939 7.957513 7.408401 7.323106 15 C 4.881789 7.475604 8.135388 7.746050 7.824495 16 H 6.474511 7.891397 8.751672 8.032073 8.031880 17 H 5.641305 7.385345 8.160525 7.761775 7.427404 18 H 5.238398 7.703410 8.369087 7.837393 8.151405 19 H 5.461810 8.418513 9.035545 8.751741 8.740509 11 12 13 14 15 11 C 0.000000 12 S 1.753559 0.000000 13 S 1.751698 2.975704 0.000000 14 C 2.623552 2.709364 1.819533 0.000000 15 C 2.635107 1.827197 2.702020 1.515833 0.000000 16 H 3.561430 3.687956 2.382999 1.090578 2.170067 17 H 3.022308 3.021272 2.408171 1.091186 2.165412 18 H 3.065639 2.416445 3.018584 2.166856 1.091183 19 H 3.563395 2.393539 3.679867 2.167762 1.091446 16 17 18 19 16 H 0.000000 17 H 1.781939 0.000000 18 H 2.442070 3.068933 0.000000 19 H 2.644395 2.438792 1.780117 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5057295 0.4922920 0.3756983 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 891.9955105279 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 891.9868834303 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51488173 A.U. after 12 cycles Convg = 0.3564D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11638081D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000309488 0.000810277 -0.000005433 2 8 0.000087580 0.000993276 0.000024802 3 7 0.000657700 0.000616020 0.000030391 4 6 0.000322454 0.000017757 0.000073979 5 6 -0.000228400 0.000559307 0.000117782 6 8 -0.001012200 0.000140716 0.000257142 7 6 0.000465687 -0.000326726 -0.000025733 8 1 0.000488958 -0.001081665 -0.000030000 9 1 -0.000745066 -0.000042886 -0.000084081 10 1 -0.000775814 -0.000075210 0.000056236 11 6 0.000363875 -0.000531940 -0.000015432 12 16 0.000473159 -0.000533823 -0.000343255 13 16 -0.000097926 -0.000503243 -0.000039023 14 6 -0.000234122 -0.000221335 0.000055415 15 6 0.000283359 -0.000077570 -0.000046644 16 1 -0.000683885 0.000132728 -0.000013920 17 1 -0.000372688 -0.000203666 0.000059690 18 1 0.000210980 0.000079681 -0.000032687 19 1 0.000486860 0.000248303 -0.000039229 ------------------------------------------------------------------- Cartesian Forces: Max 0.001081665 RMS 0.000410219 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.590260 -0.083609 0.007707 2 8 0 2.532805 1.283851 -0.007679 3 7 0 1.467533 -0.693592 0.007506 4 6 0 0.505980 0.326850 0.001037 5 6 0 1.182226 1.619103 -0.020753 6 8 0 0.791996 2.747826 -0.056586 7 6 0 3.960956 -0.661147 0.025041 8 1 0 4.686423 0.150303 0.008818 9 1 0 4.114152 -1.262700 0.922989 10 1 0 4.119919 -1.305058 -0.841723 11 6 0 -0.831461 0.130623 0.015736 12 16 0 -2.002134 1.435428 -0.006404 13 16 0 -1.485002 -1.493855 0.068451 14 6 0 -3.180989 -0.980506 -0.346449 15 6 0 -3.438465 0.355311 0.322097 16 1 0 -3.854867 -1.753456 0.024972 17 1 0 -3.276109 -0.905452 -1.430879 18 1 0 -3.563784 0.243178 1.400242 19 1 0 -4.319439 0.846900 -0.094123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368753 0.000000 3 N 1.277730 2.246178 0.000000 4 C 2.124322 2.241416 1.402115 0.000000 5 C 2.209660 1.391628 2.330398 1.458664 0.000000 6 O 3.354834 2.275089 3.507679 2.438494 1.194813 7 C 1.487501 2.413235 2.493696 3.593546 3.594855 8 H 2.109174 2.433777 3.327674 4.184176 3.799690 9 H 2.133130 3.138746 2.857724 4.049145 4.218013 10 H 2.133853 3.149129 2.851357 4.053878 4.225489 11 C 3.428430 3.556511 2.442288 1.351839 2.504364 12 S 4.837122 4.537472 4.070811 2.742195 3.189684 13 S 4.312800 4.885102 3.059673 2.698800 4.100313 14 C 5.851253 6.155447 4.670799 3.927298 5.089370 15 C 6.052851 6.052025 5.026726 3.957592 4.802655 16 H 6.657953 7.073094 5.426929 4.831690 6.062058 17 H 6.095838 6.368833 4.961449 4.227665 5.313999 18 H 6.318084 6.342999 5.303904 4.304387 5.141692 19 H 6.972815 6.866706 5.989364 4.854294 5.556077 6 7 8 9 10 6 O 0.000000 7 C 4.655112 0.000000 8 H 4.681662 1.088584 0.000000 9 H 5.299114 1.091625 1.777577 0.000000 10 H 5.302583 1.091408 1.778320 1.765229 0.000000 11 C 3.080681 4.857391 5.517923 5.217619 5.226144 12 S 3.087405 6.321001 6.810915 6.749268 6.759257 13 S 4.815830 5.509423 6.386963 5.668703 5.681479 14 C 5.456107 7.158727 7.956200 7.410141 7.324882 15 C 4.874868 7.474815 8.133509 7.747326 7.825629 16 H 6.470049 7.891782 8.750896 8.034460 8.034266 17 H 5.637784 7.386102 8.160224 7.764295 7.430210 18 H 5.231485 7.702642 8.367233 7.838759 8.152468 19 H 5.453595 8.417443 9.033349 8.752736 8.741430 11 12 13 14 15 11 C 0.000000 12 S 1.753135 0.000000 13 S 1.751806 2.975522 0.000000 14 C 2.624132 2.709626 1.819902 0.000000 15 C 2.634542 1.826914 2.701809 1.515802 0.000000 16 H 3.562418 3.688169 2.384438 1.090649 2.169924 17 H 3.023648 3.021898 2.408791 1.091179 2.165366 18 H 3.065145 2.416374 3.018656 2.166763 1.091180 19 H 3.562459 2.392481 3.679619 2.167752 1.091336 16 17 18 19 16 H 0.000000 17 H 1.781453 0.000000 18 H 2.441853 3.068771 0.000000 19 H 2.644213 2.438482 1.780062 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5047464 0.4925388 0.3757762 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0004358264 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 891.9918125814 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51490743 A.U. after 10 cycles Convg = 0.6606D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11608543D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000367477 0.000745899 -0.000003584 2 8 0.000001000 0.000584273 0.000027742 3 7 0.000594177 0.000283901 0.000040688 4 6 0.000204362 -0.000157974 0.000063367 5 6 -0.000125931 0.000137083 0.000124333 6 8 -0.000224090 0.000081034 0.000249545 7 6 0.000031395 0.000314512 -0.000029549 8 1 0.001158763 -0.000678438 -0.000033266 9 1 -0.001085305 0.000104049 0.000028106 10 1 -0.001133544 0.000068061 -0.000066217 11 6 0.000245400 -0.000556783 -0.000041598 12 16 0.000369630 -0.000449595 -0.000302472 13 16 -0.000157034 -0.000500568 -0.000068631 14 6 -0.000211438 -0.000168705 0.000035684 15 6 0.000209053 -0.000050555 -0.000046347 16 1 -0.000541257 0.000113424 0.000050341 17 1 -0.000291368 -0.000185034 0.000039779 18 1 0.000218486 0.000092151 -0.000026271 19 1 0.000370224 0.000223265 -0.000041649 ------------------------------------------------------------------- Cartesian Forces: Max 0.001158763 RMS 0.000374089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000069227 Magnitude of corrector gradient = 0.0029384668 Magnitude of analytic gradient = 0.0028243110 Magnitude of difference = 0.0004809756 Angle between gradients (degrees)= 9.3028 Pt 37 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.590121 -0.083079 0.007781 2 8 0 2.532193 1.284982 -0.007358 3 7 0 1.467267 -0.692732 0.007431 4 6 0 0.505764 0.327489 0.001088 5 6 0 1.181034 1.619742 -0.020474 6 8 0 0.788536 2.747756 -0.056180 7 6 0 3.960809 -0.662199 0.025017 8 1 0 4.685963 0.149195 0.008674 9 1 0 4.115769 -1.264211 0.922484 10 1 0 4.121386 -1.306629 -0.841201 11 6 0 -0.831576 0.131279 0.015556 12 16 0 -2.002127 1.435943 -0.006718 13 16 0 -1.484343 -1.493353 0.067922 14 6 0 -3.180565 -0.980526 -0.346437 15 6 0 -3.437939 0.355409 0.321899 16 1 0 -3.854218 -1.753356 0.025573 17 1 0 -3.276282 -0.906005 -1.430842 18 1 0 -3.562941 0.243303 1.400074 19 1 0 -4.318853 0.846993 -0.094288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369371 0.000000 3 N 1.277685 2.246251 0.000000 4 C 2.124418 2.241267 1.401920 0.000000 5 C 2.210412 1.392073 2.330289 1.458209 0.000000 6 O 3.356103 2.276496 3.507376 2.437403 1.194883 7 C 1.488108 2.415266 2.493791 3.594077 3.596731 8 H 2.108674 2.434952 3.326988 4.184006 3.801037 9 H 2.135264 3.141767 2.859803 4.051495 4.221258 10 H 2.136029 3.152345 2.853313 4.056170 4.228819 11 C 3.428413 3.556191 2.442077 1.351734 2.503481 12 S 4.836980 4.536833 4.070400 2.741943 3.188493 13 S 4.312047 4.884402 3.058865 2.698233 4.099196 14 C 5.850787 6.154926 4.670160 3.926921 5.088340 15 C 6.052144 6.051033 5.025787 3.956829 4.801112 16 H 6.657301 7.072400 5.426183 4.831145 6.060832 17 H 6.096026 6.369075 4.961388 4.227979 5.313775 18 H 6.317054 6.341658 5.302698 4.303326 5.139829 19 H 6.972042 6.865583 5.988346 4.853444 5.554399 6 7 8 9 10 6 O 0.000000 7 C 4.658080 0.000000 8 H 4.684727 1.088337 0.000000 9 H 5.303220 1.091731 1.777045 0.000000 10 H 5.306806 1.091516 1.777768 1.764204 0.000000 11 C 3.078288 4.857639 5.517572 5.219783 5.228140 12 S 3.084008 6.321378 6.810764 6.751511 6.761322 13 S 4.813355 5.508389 6.385465 5.669572 5.682040 14 C 5.453266 7.158110 7.955165 7.411284 7.325956 15 C 4.871279 7.474299 8.132554 7.748702 7.826786 16 H 6.466983 7.890835 8.749554 8.035198 8.034994 17 H 5.635815 7.386099 8.159841 7.765879 7.431936 18 H 5.227649 7.701788 8.365959 7.839852 8.153189 19 H 5.449750 8.416930 9.032400 8.754076 8.742632 11 12 13 14 15 11 C 0.000000 12 S 1.752950 0.000000 13 S 1.751650 2.975641 0.000000 14 C 2.623910 2.709880 1.819850 0.000000 15 C 2.633859 1.826773 2.701659 1.515796 0.000000 16 H 3.562067 3.688212 2.384471 1.090626 2.169790 17 H 3.024006 3.022635 2.408799 1.091169 2.165503 18 H 3.064278 2.416111 3.018471 2.166627 1.091171 19 H 3.561659 2.392018 3.679398 2.167742 1.091272 16 17 18 19 16 H 0.000000 17 H 1.781336 0.000000 18 H 2.441463 3.068741 0.000000 19 H 2.644251 2.438511 1.780158 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044154 0.4927327 0.3758647 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0471480232 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0385264519 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51489967 A.U. after 9 cycles Convg = 0.8205D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11597703D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000374964 0.000698755 -0.000002211 2 8 0.000032356 0.000458009 0.000025956 3 7 0.000619969 0.000160891 0.000044224 4 6 0.000211195 -0.000242541 0.000058153 5 6 -0.000032901 0.000037886 0.000122785 6 8 0.000138420 0.000066638 0.000249531 7 6 -0.000007122 0.000489569 -0.000030658 8 1 0.001345074 -0.000554281 -0.000032907 9 1 -0.001313711 0.000255891 0.000085056 10 1 -0.001370236 0.000218339 -0.000129340 11 6 0.000232883 -0.000618766 -0.000049826 12 16 0.000367513 -0.000470878 -0.000302572 13 16 -0.000211056 -0.000539343 -0.000061488 14 6 -0.000230339 -0.000159761 0.000028686 15 6 0.000172145 -0.000046521 -0.000043263 16 1 -0.000545733 0.000099276 0.000058308 17 1 -0.000282450 -0.000166207 0.000033015 18 1 0.000192044 0.000099499 -0.000022231 19 1 0.000306985 0.000213546 -0.000031216 ------------------------------------------------------------------- Cartesian Forces: Max 0.001370236 RMS 0.000408451 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000050567 Magnitude of corrector gradient = 0.0024053539 Magnitude of analytic gradient = 0.0030837339 Magnitude of difference = 0.0010140062 Angle between gradients (degrees)= 15.9063 Pt 37 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.589768 -0.084951 0.007695 2 8 0 2.532969 1.282031 -0.007822 3 7 0 1.466847 -0.694765 0.007494 4 6 0 0.505705 0.326421 0.000914 5 6 0 1.183126 1.618169 -0.021017 6 8 0 0.795096 2.747583 -0.057063 7 6 0 3.960961 -0.660352 0.025082 8 1 0 4.685853 0.151884 0.008916 9 1 0 4.114104 -1.261612 0.923139 10 1 0 4.119938 -1.303885 -0.841851 11 6 0 -0.831839 0.130982 0.015811 12 16 0 -2.002707 1.435847 -0.005868 13 16 0 -1.485222 -1.493464 0.068720 14 6 0 -3.180934 -0.980214 -0.346515 15 6 0 -3.439081 0.355381 0.322221 16 1 0 -3.854224 -1.753661 0.024764 17 1 0 -3.275577 -0.904959 -1.430977 18 1 0 -3.564420 0.243048 1.400341 19 1 0 -4.320361 0.846518 -0.093984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368250 0.000000 3 N 1.277821 2.246013 0.000000 4 C 2.124287 2.241220 1.402376 0.000000 5 C 2.209091 1.391128 2.330445 1.458764 0.000000 6 O 3.353847 2.273866 3.507873 2.439085 1.194756 7 C 1.487131 2.411037 2.494414 3.593480 3.593070 8 H 2.109422 2.431547 3.328485 4.183798 3.797365 9 H 2.132175 3.136367 2.857917 4.048813 4.216065 10 H 2.132826 3.146592 2.851545 4.053496 4.223391 11 C 3.428424 3.556319 2.442516 1.351829 2.504629 12 S 4.837752 4.538284 4.071547 2.742810 3.191082 13 S 4.311981 4.884167 3.058820 2.698216 4.100048 14 C 5.850467 6.154766 4.669975 3.926743 5.089456 15 C 6.053086 6.052519 5.026927 3.957956 4.803878 16 H 6.656570 7.071966 5.425436 4.830764 6.061866 17 H 6.094626 6.367692 4.960239 4.226665 5.313586 18 H 6.318314 6.343545 5.304071 4.304796 5.142996 19 H 6.973368 6.867694 5.989794 4.854938 5.557800 6 7 8 9 10 6 O 0.000000 7 C 4.652254 0.000000 8 H 4.677605 1.088787 0.000000 9 H 5.296249 1.091547 1.777828 0.000000 10 H 5.299515 1.091321 1.778575 1.765506 0.000000 11 C 3.082017 4.857698 5.517736 5.217750 5.226330 12 S 3.090465 6.321420 6.810698 6.749424 6.759570 13 S 4.816861 5.509709 6.386933 5.668883 5.681804 14 C 5.457936 7.158705 7.955772 7.410046 7.324811 15 C 4.877985 7.475335 8.133518 7.747669 7.826046 16 H 6.471790 7.891289 8.750100 8.033893 8.033715 17 H 5.639068 7.385623 8.159324 7.763791 7.429660 18 H 5.234702 7.703171 8.367280 7.839098 8.152901 19 H 5.457409 8.418143 9.033548 8.753225 8.741979 11 12 13 14 15 11 C 0.000000 12 S 1.753304 0.000000 13 S 1.751723 2.975603 0.000000 14 C 2.623792 2.709540 1.819693 0.000000 15 C 2.634759 1.827079 2.701861 1.515804 0.000000 16 H 3.561849 3.688090 2.383653 1.090590 2.169996 17 H 3.022950 3.021672 2.408484 1.091182 2.165386 18 H 3.065368 2.416431 3.018568 2.166781 1.091179 19 H 3.562841 2.393030 3.679674 2.167721 1.091374 16 17 18 19 16 H 0.000000 17 H 1.781659 0.000000 18 H 2.441935 3.068829 0.000000 19 H 2.644298 2.438605 1.780065 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5051957 0.4924428 0.3757507 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0052289500 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 891.9966043581 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51489047 A.U. after 11 cycles Convg = 0.3105D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11619149D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000368764 0.000792605 -0.000005045 2 8 0.000060522 0.000756694 0.000023732 3 7 0.000640686 0.000394256 0.000038926 4 6 0.000257080 -0.000092213 0.000069369 5 6 -0.000160190 0.000270571 0.000124586 6 8 -0.000535501 0.000149891 0.000253821 7 6 0.000096717 0.000085150 -0.000025191 8 1 0.001000994 -0.000771559 -0.000032811 9 1 -0.000979966 0.000019593 0.000028493 10 1 -0.001019154 -0.000021000 -0.000066141 11 6 0.000284510 -0.000573744 -0.000030929 12 16 0.000416097 -0.000495880 -0.000322721 13 16 -0.000140744 -0.000516618 -0.000055420 14 6 -0.000215027 -0.000191227 0.000038459 15 6 0.000243991 -0.000062630 -0.000041635 16 1 -0.000626617 0.000116986 0.000025412 17 1 -0.000329150 -0.000193078 0.000048277 18 1 0.000216790 0.000088400 -0.000026740 19 1 0.000420197 0.000243805 -0.000044442 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019154 RMS 0.000382019 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000103014 Magnitude of corrector gradient = 0.0031952324 Magnitude of analytic gradient = 0.0028841828 Magnitude of difference = 0.0012269120 Angle between gradients (degrees)= 22.5452 Pt 37 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.590002 -0.084081 0.007689 2 8 0 2.532742 1.283620 -0.007766 3 7 0 1.467050 -0.693599 0.007490 4 6 0 0.505810 0.327120 0.001006 5 6 0 1.182162 1.619153 -0.020894 6 8 0 0.791596 2.747778 -0.056854 7 6 0 3.960930 -0.661625 0.025070 8 1 0 4.685281 0.150636 0.008873 9 1 0 4.115396 -1.263076 0.922888 10 1 0 4.121259 -1.305382 -0.841575 11 6 0 -0.831631 0.131119 0.015833 12 16 0 -2.002409 1.435781 -0.006100 13 16 0 -1.484823 -1.493438 0.068568 14 6 0 -3.180812 -0.980385 -0.346465 15 6 0 -3.438577 0.355328 0.322158 16 1 0 -3.854545 -1.753506 0.024814 17 1 0 -3.275863 -0.905279 -1.430897 18 1 0 -3.563982 0.243063 1.400277 19 1 0 -4.319587 0.846775 -0.094116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368987 0.000000 3 N 1.277706 2.246181 0.000000 4 C 2.124380 2.241300 1.402102 0.000000 5 C 2.209940 1.391697 2.330405 1.458521 0.000000 6 O 3.355273 2.275468 3.507628 2.438157 1.194835 7 C 1.487717 2.413458 2.494147 3.593891 3.595221 8 H 2.108385 2.432561 3.327122 4.183203 3.798588 9 H 2.134114 3.139518 2.859369 4.050642 4.219221 10 H 2.134848 3.149851 2.853071 4.055426 4.226667 11 C 3.428404 3.556378 2.442164 1.351808 2.504188 12 S 4.837397 4.537703 4.070822 2.742324 3.189881 13 S 4.312098 4.884538 3.058926 2.698446 4.099883 14 C 5.850733 6.155090 4.670134 3.927020 5.089120 15 C 6.052746 6.052043 5.026375 3.957540 4.802725 16 H 6.657286 7.072668 5.426148 4.831383 6.061794 17 H 6.095266 6.368396 4.960745 4.227316 5.313648 18 H 6.318057 6.343137 5.303629 4.304443 5.141910 19 H 6.972752 6.866782 5.989010 4.854229 5.556183 6 7 8 9 10 6 O 0.000000 7 C 4.655687 0.000000 8 H 4.680839 1.088446 0.000000 9 H 5.300424 1.091642 1.777294 0.000000 10 H 5.303824 1.091421 1.778024 1.764980 0.000000 11 C 3.080106 4.857692 5.516951 5.219158 5.227792 12 S 3.087131 6.321511 6.810067 6.750880 6.761014 13 S 4.815156 5.509086 6.385665 5.669689 5.682595 14 C 5.455557 7.158500 7.954929 7.411195 7.326049 15 C 4.874611 7.474969 8.132473 7.748717 7.827091 16 H 6.469533 7.891379 8.749551 8.035361 8.035229 17 H 5.637113 7.385823 8.158903 7.765245 7.431339 18 H 5.231433 7.702854 8.366295 7.840230 8.153927 19 H 5.453383 8.417626 9.032323 8.754124 8.742903 11 12 13 14 15 11 C 0.000000 12 S 1.753095 0.000000 13 S 1.751750 2.975533 0.000000 14 C 2.623995 2.709676 1.819850 0.000000 15 C 2.634439 1.826941 2.701740 1.515793 0.000000 16 H 3.562289 3.688213 2.384352 1.090633 2.169936 17 H 3.023477 3.021969 2.408765 1.091177 2.165365 18 H 3.065119 2.416399 3.018575 2.166738 1.091179 19 H 3.562314 2.392486 3.679531 2.167718 1.091321 16 17 18 19 16 H 0.000000 17 H 1.781419 0.000000 18 H 2.441846 3.068754 0.000000 19 H 2.644214 2.438450 1.780061 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5047112 0.4925688 0.3757921 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0075713265 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 891.9989486859 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51489366 A.U. after 9 cycles Convg = 0.7716D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11602812D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000379067 0.000752300 -0.000003976 2 8 0.000010377 0.000559898 0.000024513 3 7 0.000617754 0.000243298 0.000044767 4 6 0.000206691 -0.000191900 0.000065077 5 6 -0.000109650 0.000100083 0.000126492 6 8 -0.000125584 0.000082972 0.000253000 7 6 -0.000007506 0.000384784 -0.000029246 8 1 0.001286351 -0.000634349 -0.000033056 9 1 -0.001184206 0.000140161 0.000051014 10 1 -0.001233286 0.000101782 -0.000093815 11 6 0.000238095 -0.000591343 -0.000043798 12 16 0.000375537 -0.000461757 -0.000304718 13 16 -0.000177699 -0.000522652 -0.000069034 14 6 -0.000216288 -0.000167714 0.000031665 15 6 0.000204568 -0.000048940 -0.000044954 16 1 -0.000554525 0.000111715 0.000055690 17 1 -0.000290079 -0.000183477 0.000037492 18 1 0.000219010 0.000095667 -0.000024929 19 1 0.000361373 0.000229475 -0.000042185 ------------------------------------------------------------------- Cartesian Forces: Max 0.001286351 RMS 0.000393348 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000029063 Magnitude of corrector gradient = 0.0028154844 Magnitude of analytic gradient = 0.0029697151 Magnitude of difference = 0.0005327999 Angle between gradients (degrees)= 10.1184 Pt 37 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.589801 -0.084255 0.007742 2 8 0 2.532540 1.283416 -0.007580 3 7 0 1.466797 -0.693745 0.007440 4 6 0 0.505646 0.327111 0.000982 5 6 0 1.182021 1.619001 -0.020776 6 8 0 0.791509 2.747646 -0.056694 7 6 0 3.960862 -0.661554 0.025058 8 1 0 4.685319 0.150711 0.008797 9 1 0 4.115576 -1.263138 0.922766 10 1 0 4.121318 -1.305478 -0.841464 11 6 0 -0.831796 0.131419 0.015693 12 16 0 -2.002559 1.436108 -0.006193 13 16 0 -1.484650 -1.493164 0.068312 14 6 0 -3.180632 -0.980313 -0.346487 15 6 0 -3.438544 0.355415 0.322066 16 1 0 -3.853973 -1.753544 0.025179 17 1 0 -3.275835 -0.905453 -1.430920 18 1 0 -3.563708 0.243141 1.400206 19 1 0 -4.319692 0.846674 -0.094129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368954 0.000000 3 N 1.277739 2.246152 0.000000 4 C 2.124376 2.241181 1.402141 0.000000 5 C 2.209918 1.391651 2.330383 1.458402 0.000000 6 O 3.355245 2.275428 3.507606 2.438039 1.194835 7 C 1.487744 2.413312 2.494335 3.593961 3.595134 8 H 2.108650 2.432641 3.327460 4.183401 3.798663 9 H 2.134250 3.139503 2.859731 4.050947 4.219329 10 H 2.134967 3.149912 2.853303 4.055632 4.226769 11 C 3.428397 3.556178 2.442232 1.351763 2.503935 12 S 4.837506 4.537669 4.070981 2.742447 3.189861 13 S 4.311594 4.883950 3.058401 2.698001 4.099346 14 C 5.850325 6.154646 4.669688 3.926670 5.088739 15 C 6.052525 6.051752 5.026142 3.957339 4.802480 16 H 6.656505 7.071899 5.425319 4.830734 6.061139 17 H 6.095064 6.368223 4.960469 4.227192 5.313553 18 H 6.317580 6.342577 5.303163 4.304012 5.141413 19 H 6.972669 6.866682 5.988879 4.854161 5.556143 6 7 8 9 10 6 O 0.000000 7 C 4.655548 0.000000 8 H 4.680824 1.088520 0.000000 9 H 5.300486 1.091659 1.777334 0.000000 10 H 5.303896 1.091442 1.778068 1.764747 0.000000 11 C 3.079773 4.857825 5.517153 5.219584 5.228072 12 S 3.086988 6.321673 6.810299 6.751331 6.761349 13 S 4.814665 5.508815 6.385482 5.669703 5.682411 14 C 5.455233 7.158253 7.954787 7.411184 7.325928 15 C 4.874380 7.474868 8.132477 7.748889 7.827125 16 H 6.468997 7.890760 8.749055 8.034916 8.034744 17 H 5.637101 7.385739 8.158936 7.765354 7.431376 18 H 5.230967 7.702510 8.366063 7.840168 8.153707 19 H 5.453391 8.417633 9.032452 8.754378 8.743051 11 12 13 14 15 11 C 0.000000 12 S 1.753105 0.000000 13 S 1.751644 2.975637 0.000000 14 C 2.623767 2.709751 1.819734 0.000000 15 C 2.634231 1.826939 2.701729 1.515801 0.000000 16 H 3.561843 3.688171 2.383978 1.090601 2.169892 17 H 3.023428 3.022248 2.408619 1.091175 2.165461 18 H 3.064751 2.416261 3.018474 2.166685 1.091173 19 H 3.562172 2.392546 3.679497 2.167724 1.091318 16 17 18 19 16 H 0.000000 17 H 1.781496 0.000000 18 H 2.441660 3.068781 0.000000 19 H 2.644289 2.438565 1.780113 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5047745 0.4926118 0.3758198 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0315762076 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0229534220 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51489043 A.U. after 8 cycles Convg = 0.6808D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11605183D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000382269 0.000755719 -0.000004371 2 8 0.000045234 0.000587603 0.000023122 3 7 0.000642093 0.000262280 0.000043463 4 6 0.000234313 -0.000184489 0.000064076 5 6 -0.000086170 0.000131124 0.000124276 6 8 -0.000132855 0.000104524 0.000253413 7 6 0.000031043 0.000337268 -0.000029803 8 1 0.001228720 -0.000657300 -0.000032512 9 1 -0.001198796 0.000162180 0.000062581 10 1 -0.001247807 0.000124041 -0.000103700 11 6 0.000257573 -0.000613987 -0.000041023 12 16 0.000394259 -0.000492291 -0.000314646 13 16 -0.000187685 -0.000542066 -0.000057360 14 6 -0.000228516 -0.000175546 0.000033563 15 6 0.000204670 -0.000055603 -0.000041750 16 1 -0.000595774 0.000108349 0.000041215 17 1 -0.000306721 -0.000178354 0.000040478 18 1 0.000202659 0.000095221 -0.000023183 19 1 0.000361489 0.000231327 -0.000037838 ------------------------------------------------------------------- Cartesian Forces: Max 0.001247807 RMS 0.000397805 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001004 Magnitude of corrector gradient = 0.0029469276 Magnitude of analytic gradient = 0.0030033602 Magnitude of difference = 0.0000888119 Angle between gradients (degrees)= 1.3208 Pt 37 Step number 6 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.589692 -0.084827 0.007712 2 8 0 2.532794 1.282616 -0.007732 3 7 0 1.466632 -0.694257 0.007452 4 6 0 0.505635 0.326894 0.000925 5 6 0 1.182614 1.618632 -0.020960 6 8 0 0.793220 2.747631 -0.056992 7 6 0 3.960902 -0.661192 0.025084 8 1 0 4.684999 0.151489 0.008877 9 1 0 4.115362 -1.262496 0.922960 10 1 0 4.121188 -1.304787 -0.841641 11 6 0 -0.831863 0.131385 0.015792 12 16 0 -2.002740 1.436085 -0.005920 13 16 0 -1.484876 -1.493161 0.068584 14 6 0 -3.180732 -0.980227 -0.346503 15 6 0 -3.438877 0.355393 0.322177 16 1 0 -3.854020 -1.753636 0.024880 17 1 0 -3.275628 -0.905119 -1.430950 18 1 0 -3.564189 0.243045 1.400296 19 1 0 -4.320113 0.846532 -0.094042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368714 0.000000 3 N 1.277760 2.246099 0.000000 4 C 2.124349 2.241172 1.402251 0.000000 5 C 2.209630 1.391426 2.330436 1.458550 0.000000 6 O 3.354745 2.274821 3.507738 2.438447 1.194807 7 C 1.487520 2.412252 2.494552 3.593852 3.594246 8 H 2.108591 2.431401 3.327638 4.183051 3.797381 9 H 2.133601 3.138201 2.859515 4.050487 4.218163 10 H 2.134288 3.148501 2.853134 4.055185 4.225532 11 C 3.428389 3.556234 2.442301 1.351793 2.504271 12 S 4.837747 4.538129 4.071250 2.742680 3.190615 13 S 4.311522 4.883896 3.058331 2.698020 4.099607 14 C 5.850214 6.154641 4.669588 3.926649 5.089090 15 C 6.052795 6.052225 5.026414 3.957674 4.803300 16 H 6.656324 7.071865 5.425120 4.830711 6.061516 17 H 6.094638 6.367849 4.960090 4.226828 5.313503 18 H 6.317994 6.343221 5.303556 4.304502 5.142407 19 H 6.973033 6.867310 5.989219 4.854573 5.557111 6 7 8 9 10 6 O 0.000000 7 C 4.654140 0.000000 8 H 4.678700 1.088590 0.000000 9 H 5.298873 1.091607 1.777466 0.000000 10 H 5.302183 1.091385 1.778203 1.765118 0.000000 11 C 3.080736 4.857866 5.516903 5.219281 5.227857 12 S 3.088713 6.321753 6.810011 6.751024 6.761161 13 S 4.815579 5.509135 6.385593 5.669730 5.682600 14 C 5.456467 7.158408 7.954672 7.411087 7.325881 15 C 4.876188 7.475188 8.132472 7.748873 7.827212 16 H 6.470312 7.890909 8.748977 8.034850 8.034691 17 H 5.637895 7.385588 8.158499 7.765008 7.431010 18 H 5.232939 7.702977 8.366214 7.840282 8.153961 19 H 5.455430 8.417994 9.032481 8.754401 8.743148 11 12 13 14 15 11 C 0.000000 12 S 1.753188 0.000000 13 S 1.751674 2.975604 0.000000 14 C 2.623761 2.709655 1.819705 0.000000 15 C 2.634497 1.827029 2.701774 1.515800 0.000000 16 H 3.561856 3.688158 2.383820 1.090598 2.169961 17 H 3.023142 3.021952 2.408565 1.091179 2.165408 18 H 3.065114 2.416384 3.018511 2.166735 1.091176 19 H 3.562497 2.392814 3.679562 2.167711 1.091344 16 17 18 19 16 H 0.000000 17 H 1.781560 0.000000 18 H 2.441824 3.068794 0.000000 19 H 2.644288 2.438555 1.780074 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5049579 0.4925315 0.3757864 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0163305205 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0077070775 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51488551 A.U. after 9 cycles Convg = 0.6026D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11608904D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000384505 0.000782316 -0.000005215 2 8 0.000042766 0.000656020 0.000022069 3 7 0.000645401 0.000312324 0.000043165 4 6 0.000238382 -0.000153065 0.000067627 5 6 -0.000123316 0.000179562 0.000125541 6 8 -0.000288508 0.000119025 0.000255260 7 6 0.000040767 0.000259391 -0.000027881 8 1 0.001181029 -0.000700022 -0.000032565 9 1 -0.001126760 0.000098948 0.000049024 10 1 -0.001170992 0.000058950 -0.000089878 11 6 0.000266438 -0.000603058 -0.000037033 12 16 0.000403100 -0.000494395 -0.000317838 13 16 -0.000170503 -0.000536692 -0.000058494 14 6 -0.000224672 -0.000182942 0.000035577 15 6 0.000222713 -0.000058048 -0.000041964 16 1 -0.000610229 0.000114860 0.000035960 17 1 -0.000314737 -0.000186513 0.000043552 18 1 0.000213379 0.000092969 -0.000024376 19 1 0.000391236 0.000240368 -0.000042530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181029 RMS 0.000393674 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000005497 Magnitude of corrector gradient = 0.0030044220 Magnitude of analytic gradient = 0.0029721707 Magnitude of difference = 0.0002547038 Angle between gradients (degrees)= 4.8457 Pt 37 Step number 7 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.589713 -0.084581 0.007710 2 8 0 2.532646 1.283143 -0.007715 3 7 0 1.466613 -0.693865 0.007451 4 6 0 0.505615 0.327163 0.000961 5 6 0 1.182200 1.618959 -0.020922 6 8 0 0.791837 2.747657 -0.056940 7 6 0 3.960885 -0.661678 0.025081 8 1 0 4.684733 0.151083 0.008865 9 1 0 4.115997 -1.263105 0.922822 10 1 0 4.121842 -1.305400 -0.841492 11 6 0 -0.831847 0.131540 0.015803 12 16 0 -2.002689 1.436168 -0.005953 13 16 0 -1.484686 -1.493057 0.068510 14 6 0 -3.180630 -0.980254 -0.346495 15 6 0 -3.438699 0.355395 0.322148 16 1 0 -3.854000 -1.753583 0.024929 17 1 0 -3.275670 -0.905233 -1.430933 18 1 0 -3.564005 0.243042 1.400266 19 1 0 -4.319856 0.846607 -0.094096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369001 0.000000 3 N 1.277725 2.246156 0.000000 4 C 2.124393 2.241167 1.402162 0.000000 5 C 2.209969 1.391635 2.330418 1.458418 0.000000 6 O 3.355311 2.275443 3.507641 2.438046 1.194839 7 C 1.487768 2.413146 2.494543 3.594062 3.595067 8 H 2.108233 2.431731 3.327197 4.182834 3.797800 9 H 2.134453 3.139471 2.860275 4.051375 4.219491 10 H 2.135173 3.149807 2.853931 4.056117 4.226902 11 C 3.428388 3.556199 2.442187 1.351774 2.504026 12 S 4.837667 4.537916 4.071029 2.742540 3.190165 13 S 4.311407 4.883856 3.058202 2.697973 4.099380 14 C 5.850175 6.154612 4.669492 3.926635 5.088830 15 C 6.052620 6.051982 5.026138 3.957470 4.802812 16 H 6.656374 7.071917 5.425148 4.830768 6.061308 17 H 6.094742 6.367972 4.960128 4.226965 5.313406 18 H 6.317816 6.342979 5.303286 4.304293 5.141925 19 H 6.972778 6.866936 5.988872 4.854279 5.556484 6 7 8 9 10 6 O 0.000000 7 C 4.655444 0.000000 8 H 4.679868 1.088485 0.000000 9 H 5.300583 1.091656 1.777275 0.000000 10 H 5.303935 1.091436 1.778004 1.764830 0.000000 11 C 3.079888 4.857938 5.516619 5.220045 5.228650 12 S 3.087390 6.321878 6.809793 6.751815 6.761967 13 S 4.814764 5.508840 6.385020 5.670130 5.682998 14 C 5.455425 7.158267 7.954253 7.411608 7.326447 15 C 4.874840 7.475061 8.132038 7.749438 7.827776 16 H 6.469287 7.890798 8.748599 8.035399 8.035273 17 H 5.637027 7.385596 8.158238 7.765627 7.431740 18 H 5.231626 7.702833 8.365772 7.840846 8.154471 19 H 5.453878 8.417827 9.031998 8.754920 8.743684 11 12 13 14 15 11 C 0.000000 12 S 1.753111 0.000000 13 S 1.751654 2.975606 0.000000 14 C 2.623762 2.709725 1.819731 0.000000 15 C 2.634320 1.826978 2.701717 1.515798 0.000000 16 H 3.561907 3.688200 2.383993 1.090606 2.169932 17 H 3.023279 3.022120 2.408628 1.091176 2.165423 18 H 3.064941 2.416343 3.018474 2.166704 1.091175 19 H 3.562248 2.392617 3.679492 2.167710 1.091323 16 17 18 19 16 H 0.000000 17 H 1.781487 0.000000 18 H 2.441754 3.068772 0.000000 19 H 2.644273 2.438524 1.780090 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5047909 0.4925898 0.3758092 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0228325765 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0142098876 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51488380 A.U. after 8 cycles Convg = 0.7176D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11602814D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000389518 0.000768067 -0.000004832 2 8 0.000033463 0.000586748 0.000021918 3 7 0.000645126 0.000259206 0.000045465 4 6 0.000227793 -0.000191821 0.000065953 5 6 -0.000096318 0.000121510 0.000125962 6 8 -0.000129294 0.000097450 0.000255559 7 6 0.000014654 0.000363364 -0.000029402 8 1 0.001275889 -0.000657591 -0.000032386 9 1 -0.001216211 0.000157141 0.000059763 10 1 -0.001264503 0.000118195 -0.000102971 11 6 0.000255459 -0.000617902 -0.000041340 12 16 0.000394419 -0.000490627 -0.000314165 13 16 -0.000188608 -0.000545684 -0.000060655 14 6 -0.000229443 -0.000175917 0.000033372 15 6 0.000207366 -0.000054340 -0.000042855 16 1 -0.000593151 0.000112353 0.000044229 17 1 -0.000304491 -0.000181622 0.000039976 18 1 0.000210063 0.000096175 -0.000023623 19 1 0.000368270 0.000235297 -0.000039968 ------------------------------------------------------------------- Cartesian Forces: Max 0.001275889 RMS 0.000403415 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000006017 Magnitude of corrector gradient = 0.0029114044 Magnitude of analytic gradient = 0.0030457196 Magnitude of difference = 0.0002917426 Angle between gradients (degrees)= 4.9847 Pt 37 Step number 8 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.589573 -0.084882 0.007728 2 8 0 2.532646 1.282746 -0.007672 3 7 0 1.466426 -0.694126 0.007429 4 6 0 0.505533 0.327082 0.000926 5 6 0 1.182355 1.618751 -0.020926 6 8 0 0.792428 2.747588 -0.056962 7 6 0 3.960863 -0.661516 0.025084 8 1 0 4.684616 0.151409 0.008854 9 1 0 4.116004 -1.262893 0.922839 10 1 0 4.121814 -1.305189 -0.841510 11 6 0 -0.831949 0.131678 0.015764 12 16 0 -2.002827 1.436321 -0.005907 13 16 0 -1.484680 -1.492918 0.068477 14 6 0 -3.180576 -0.980188 -0.346512 15 6 0 -3.438804 0.355430 0.322141 16 1 0 -3.853726 -1.753639 0.025008 17 1 0 -3.275587 -0.905201 -1.430955 18 1 0 -3.564043 0.243048 1.400262 19 1 0 -4.320068 0.846500 -0.094068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368898 0.000000 3 N 1.277748 2.246124 0.000000 4 C 2.124378 2.241105 1.402220 0.000000 5 C 2.209853 1.391531 2.330429 1.458415 0.000000 6 O 3.355116 2.275203 3.507680 2.438137 1.194829 7 C 1.487697 2.412681 2.494713 3.594052 3.594696 8 H 2.108326 2.431291 3.327414 4.182781 3.797343 9 H 2.134275 3.138973 2.860374 4.051351 4.219107 10 H 2.134975 3.149309 2.853977 4.056044 4.226488 11 C 3.428378 3.556122 2.442242 1.351762 2.504027 12 S 4.837808 4.538073 4.071204 2.742687 3.190438 13 S 4.311124 4.883545 3.057911 2.697760 4.099213 14 C 5.849930 6.154396 4.669232 3.926458 5.088778 15 C 6.052608 6.052016 5.026121 3.957497 4.802998 16 H 6.655911 7.071523 5.424656 4.830437 6.061125 17 H 6.094492 6.367763 4.959857 4.226780 5.313357 18 H 6.317727 6.342937 5.303196 4.304259 5.142045 19 H 6.972874 6.867129 5.988934 4.854405 5.556832 6 7 8 9 10 6 O 0.000000 7 C 4.654858 0.000000 8 H 4.679061 1.088545 0.000000 9 H 5.300012 1.091643 1.777339 0.000000 10 H 5.303332 1.091424 1.778073 1.764865 0.000000 11 C 3.080078 4.858012 5.516605 5.220139 5.228697 12 S 3.087957 6.321984 6.809781 6.751920 6.762052 13 S 4.814857 5.508815 6.384949 5.670142 5.682965 14 C 5.455724 7.158197 7.954122 7.411563 7.326360 15 C 4.875394 7.475125 8.132019 7.749512 7.827815 16 H 6.469506 7.890534 8.748300 8.035144 8.034999 17 H 5.637328 7.385501 8.158082 7.765559 7.431620 18 H 5.232118 7.702827 8.365691 7.840849 8.154445 19 H 5.454643 8.417964 9.032059 8.755053 8.743787 11 12 13 14 15 11 C 0.000000 12 S 1.753146 0.000000 13 S 1.751613 2.975644 0.000000 14 C 2.623650 2.709728 1.819663 0.000000 15 C 2.634317 1.827012 2.701729 1.515802 0.000000 16 H 3.561691 3.688174 2.383746 1.090589 2.169936 17 H 3.023157 3.022153 2.408538 1.091177 2.165451 18 H 3.064894 2.416321 3.018440 2.166696 1.091173 19 H 3.562304 2.392753 3.679501 2.167708 1.091332 16 17 18 19 16 H 0.000000 17 H 1.781550 0.000000 18 H 2.441721 3.068790 0.000000 19 H 2.644310 2.438578 1.780099 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5048888 0.4925818 0.3758107 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0291519291 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0205289218 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51488040 A.U. after 8 cycles Convg = 0.6867D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11605314D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000392340 0.000780709 -0.000005450 2 8 0.000047860 0.000624921 0.000020790 3 7 0.000657324 0.000287382 0.000044704 4 6 0.000242245 -0.000176490 0.000066749 5 6 -0.000098633 0.000152624 0.000125409 6 8 -0.000189394 0.000113940 0.000256380 7 6 0.000035448 0.000313753 -0.000029374 8 1 0.001232471 -0.000683892 -0.000032162 9 1 -0.001196121 0.000142860 0.000060389 10 1 -0.001242666 0.000103657 -0.000102146 11 6 0.000267678 -0.000624727 -0.000038495 12 16 0.000406147 -0.000506382 -0.000320127 13 16 -0.000186543 -0.000552900 -0.000055432 14 6 -0.000233865 -0.000182558 0.000035290 15 6 0.000214307 -0.000058759 -0.000041312 16 1 -0.000619235 0.000113159 0.000034977 17 1 -0.000315502 -0.000182156 0.000042706 18 1 0.000206215 0.000095004 -0.000022969 19 1 0.000379924 0.000239855 -0.000039928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001242666 RMS 0.000403889 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000667 Magnitude of corrector gradient = 0.0030497656 Magnitude of analytic gradient = 0.0030492969 Magnitude of difference = 0.0000801365 Angle between gradients (degrees)= 1.5057 Pt 37 Step number 9 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.08784 NET REACTION COORDINATE UP TO THIS POINT = 3.64498 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 9 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.596290 -0.072073 0.007629 2 8 0 2.533747 1.292632 -0.007389 3 7 0 1.477657 -0.689811 0.008201 4 6 0 0.509750 0.323708 0.002014 5 6 0 1.181387 1.620959 -0.018887 6 8 0 0.791215 2.749453 -0.052732 7 6 0 3.961671 -0.655599 0.024599 8 1 0 4.705682 0.140360 0.008349 9 1 0 4.094688 -1.259466 0.924130 10 1 0 4.099715 -1.302420 -0.843533 11 6 0 -0.827317 0.120799 0.015129 12 16 0 -1.995946 1.427534 -0.011253 13 16 0 -1.488173 -1.502508 0.067715 14 6 0 -3.184764 -0.983250 -0.345926 15 6 0 -3.435466 0.354427 0.321481 16 1 0 -3.864324 -1.751786 0.025460 17 1 0 -3.280867 -0.908067 -1.430268 18 1 0 -3.560898 0.244656 1.399909 19 1 0 -4.314047 0.850452 -0.094628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.366220 0.000000 3 N 1.277865 2.246253 0.000000 4 C 2.123752 2.243985 1.401465 0.000000 5 C 2.206583 1.391693 2.329843 1.460956 0.000000 6 O 3.350067 2.271740 3.507628 2.442634 1.194521 7 C 1.484944 2.415698 2.484304 3.588219 3.593687 8 H 2.120063 2.458715 3.333066 4.199941 3.822770 9 H 2.120159 3.133284 2.830597 4.025981 4.203980 10 H 2.120971 3.144151 2.824169 4.030768 4.212223 11 C 3.429043 3.559558 2.443367 1.352439 2.507295 12 S 4.830922 4.531703 4.068101 2.738086 3.183224 13 S 4.328117 4.898398 3.075739 2.707597 4.109757 14 C 5.863090 6.164059 4.685049 3.934289 5.094324 15 C 6.054955 6.051438 5.032629 3.958248 4.799509 16 H 6.675424 7.085540 5.446545 4.841565 6.069314 17 H 6.107979 6.377884 4.975981 4.235266 5.319744 18 H 6.320580 6.342196 5.310096 4.304711 5.137749 19 H 6.972392 6.862610 5.993898 4.853432 5.549703 6 7 8 9 10 6 O 0.000000 7 C 4.653188 0.000000 8 H 4.704695 1.089664 0.000000 9 H 5.285700 1.091561 1.780865 0.000000 10 H 5.290483 1.091369 1.781716 1.768192 0.000000 11 C 3.087730 4.851525 5.533038 5.192066 5.199855 12 S 3.085038 6.311413 6.824150 6.722405 6.730707 13 S 4.825899 5.515425 6.408306 5.653393 5.665236 14 C 5.461451 7.163531 7.977916 7.394576 7.308427 15 C 4.872476 7.471675 8.149980 7.724704 7.802650 16 H 6.476212 7.902394 8.776418 8.024703 8.023902 17 H 5.644193 7.391532 8.182530 7.750193 7.414362 18 H 5.227338 7.700064 8.383536 7.816441 8.130896 19 H 5.447170 8.412485 9.048223 8.729057 8.717058 11 12 13 14 15 11 C 0.000000 12 S 1.753267 0.000000 13 S 1.753461 2.974763 0.000000 14 C 2.628087 2.708722 1.821853 0.000000 15 C 2.636451 1.826058 2.702694 1.515805 0.000000 16 H 3.567926 3.687853 2.389564 1.091044 2.169719 17 H 3.027812 3.019877 2.410615 1.091186 2.164813 18 H 3.066827 2.416537 3.020516 2.167297 1.091233 19 H 3.563948 2.390307 3.680807 2.168154 1.091371 16 17 18 19 16 H 0.000000 17 H 1.780851 0.000000 18 H 2.442736 3.068729 0.000000 19 H 2.643542 2.437987 1.779849 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5041405 0.4921064 0.3754799 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 891.7993394008 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 891.7907115083 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51504869 A.U. after 12 cycles Convg = 0.3936D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11649334D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003348 0.000355871 0.000016434 2 8 -0.000170641 0.000535874 0.000090111 3 7 0.000112550 0.000447398 -0.000010831 4 6 0.000032279 0.000115092 0.000035011 5 6 -0.000378808 0.000303925 0.000106260 6 8 -0.001121582 -0.000002343 0.000181428 7 6 0.000384049 -0.000346700 -0.000026248 8 1 -0.000141270 -0.000838640 -0.000040461 9 1 0.000162339 -0.000265834 -0.000308613 10 1 0.000107230 -0.000270354 0.000312313 11 6 0.000075870 0.000036476 -0.000053700 12 16 0.000110325 -0.000022713 -0.000176854 13 16 0.000125408 -0.000004262 -0.000153558 14 6 0.000028221 -0.000064462 0.000031664 15 6 0.000210145 0.000004542 -0.000073565 16 1 0.000013912 0.000078788 0.000154029 17 1 -0.000137945 -0.000203261 0.000025613 18 1 0.000288815 0.000055832 -0.000055534 19 1 0.000295754 0.000084771 -0.000053498 ------------------------------------------------------------------- Cartesian Forces: Max 0.001121582 RMS 0.000265322 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.595689 -0.071031 0.007945 2 8 0 2.532069 1.295184 -0.006131 3 7 0 1.476692 -0.687854 0.007883 4 6 0 0.509077 0.325289 0.002073 5 6 0 1.178330 1.622409 -0.017885 6 8 0 0.782539 2.749161 -0.051235 7 6 0 3.961262 -0.658260 0.024512 8 1 0 4.704325 0.137403 0.007805 9 1 0 4.098765 -1.263006 0.922737 10 1 0 4.103088 -1.306192 -0.842143 11 6 0 -0.827754 0.122831 0.014329 12 16 0 -1.996096 1.429217 -0.012487 13 16 0 -1.486271 -1.500869 0.065884 14 6 0 -3.183457 -0.983238 -0.345913 15 6 0 -3.434064 0.354809 0.320769 16 1 0 -3.861742 -1.751639 0.027759 17 1 0 -3.281431 -0.909862 -1.430193 18 1 0 -3.558211 0.245189 1.399325 19 1 0 -4.312810 0.850459 -0.095035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367768 0.000000 3 N 1.277743 2.246432 0.000000 4 C 2.123924 2.243493 1.400989 0.000000 5 C 2.208463 1.392776 2.329592 1.459732 0.000000 6 O 3.353282 2.275289 3.506910 2.439832 1.194711 7 C 1.486574 2.420635 2.484802 3.589631 3.598327 8 H 2.118913 2.461574 3.331466 4.199458 3.826035 9 H 2.125297 3.140329 2.836023 4.031894 4.211808 10 H 2.126153 3.151853 2.828930 4.036254 4.220227 11 C 3.428933 3.558544 2.442892 1.352130 2.504824 12 S 4.830699 4.530153 4.067267 2.737656 3.180304 13 S 4.325528 4.895933 3.073029 2.705612 4.106334 14 C 5.861388 6.162297 4.682885 3.932956 5.091383 15 C 6.052860 6.048629 5.029967 3.956109 4.795380 16 H 6.672574 7.082732 5.443427 4.839250 6.065361 17 H 6.108390 6.378634 4.975649 4.236146 5.319444 18 H 6.317153 6.337926 5.306310 4.301344 5.132255 19 H 6.970445 6.859887 5.991271 4.851373 5.545672 6 7 8 9 10 6 O 0.000000 7 C 4.660529 0.000000 8 H 4.712237 1.088807 0.000000 9 H 5.295608 1.091528 1.779031 0.000000 10 H 5.300705 1.091340 1.779849 1.765414 0.000000 11 C 3.081388 4.852306 5.532102 5.197724 5.204695 12 S 3.076454 6.312610 6.823844 6.728302 6.735788 13 S 4.819126 5.512469 6.403967 5.655388 5.665982 14 C 5.454060 7.161692 7.974839 7.397196 7.310560 15 C 4.863235 7.470269 8.147306 7.728079 7.805123 16 H 6.467827 7.899042 8.771909 8.025548 8.024566 17 H 5.639666 7.391622 8.181498 7.754243 7.418491 18 H 5.216907 7.697324 8.379585 7.818636 8.131818 19 H 5.437791 8.411349 9.045869 8.732536 8.719900 11 12 13 14 15 11 C 0.000000 12 S 1.752823 0.000000 13 S 1.752913 2.975141 0.000000 14 C 2.627262 2.709417 1.821526 0.000000 15 C 2.634497 1.825695 2.702296 1.515797 0.000000 16 H 3.566357 3.687830 2.388974 1.090935 2.169305 17 H 3.028801 3.022129 2.410422 1.091167 2.165308 18 H 3.064079 2.415644 3.019886 2.166871 1.091197 19 H 3.561884 2.389338 3.680212 2.168139 1.091218 16 17 18 19 16 H 0.000000 17 H 1.780722 0.000000 18 H 2.441443 3.068700 0.000000 19 H 2.643758 2.438262 1.780136 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5033722 0.4926473 0.3757350 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 891.9480455877 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 891.9394216542 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51507474 A.U. after 11 cycles Convg = 0.3696D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11636477D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120461 0.000289436 0.000017530 2 8 -0.000092582 0.000233624 0.000085299 3 7 0.000183775 0.000137255 -0.000003307 4 6 0.000052820 -0.000027318 0.000017733 5 6 -0.000129950 0.000082279 0.000098471 6 8 -0.000212076 -0.000060245 0.000181797 7 6 0.000052345 0.000168404 -0.000029368 8 1 0.000407832 -0.000405252 -0.000042781 9 1 -0.000376373 -0.000000548 -0.000031566 10 1 -0.000447849 -0.000017016 0.000027131 11 6 0.000076571 -0.000141848 -0.000069156 12 16 0.000141474 -0.000096468 -0.000192403 13 16 0.000000172 -0.000133221 -0.000117025 14 6 -0.000034418 -0.000056665 0.000016039 15 6 0.000117371 -0.000000457 -0.000058351 16 1 -0.000066643 0.000039579 0.000145003 17 1 -0.000141957 -0.000150808 0.000019305 18 1 0.000198935 0.000071130 -0.000039668 19 1 0.000150091 0.000068140 -0.000024681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447849 RMS 0.000153541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000067681 Magnitude of corrector gradient = 0.0012298985 Magnitude of analytic gradient = 0.0011592109 Magnitude of difference = 0.0003441114 Angle between gradients (degrees)= 16.2141 Pt 38 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.594789 -0.071879 0.008284 2 8 0 2.531419 1.294757 -0.004893 3 7 0 1.475350 -0.687897 0.007435 4 6 0 0.508486 0.325944 0.001798 5 6 0 1.177695 1.622409 -0.017197 6 8 0 0.780965 2.748873 -0.050195 7 6 0 3.960845 -0.659104 0.024492 8 1 0 4.702600 0.137418 0.007315 9 1 0 4.100971 -1.263835 0.922330 10 1 0 4.104516 -1.307279 -0.841676 11 6 0 -0.828302 0.124512 0.013489 12 16 0 -1.996730 1.430673 -0.013435 13 16 0 -1.485162 -1.499429 0.064609 14 6 0 -3.182612 -0.983070 -0.345898 15 6 0 -3.433765 0.355138 0.320291 16 1 0 -3.859264 -1.751899 0.029546 17 1 0 -3.281746 -0.910867 -1.430148 18 1 0 -3.556873 0.245667 1.398956 19 1 0 -4.313183 0.849868 -0.095102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368167 0.000000 3 N 1.277742 2.246408 0.000000 4 C 2.123903 2.242967 1.400975 0.000000 5 C 2.208939 1.392865 2.329532 1.459117 0.000000 6 O 3.354104 2.276092 3.506691 2.438756 1.194740 7 C 1.487012 2.421094 2.485721 3.590211 3.599022 8 H 2.118177 2.460408 3.331109 4.198353 3.825016 9 H 2.127164 3.141597 2.839476 4.034938 4.214102 10 H 2.127891 3.153638 2.831456 4.038601 4.222454 11 C 3.428724 3.557743 2.442715 1.351930 2.503730 12 S 4.831168 4.530196 4.067446 2.738022 3.180213 13 S 4.322855 4.893386 3.070257 2.703806 4.104068 14 C 5.859528 6.160756 4.680660 3.931744 5.090073 15 C 6.051707 6.047483 5.028440 3.955204 4.794314 16 H 6.669162 7.079839 5.439732 4.836883 6.062928 17 H 6.107917 6.378794 4.974567 4.236275 5.319825 18 H 6.314883 6.335509 5.303879 4.299492 5.130014 19 H 6.969963 6.859638 5.990187 4.851018 5.545506 6 7 8 9 10 6 O 0.000000 7 C 4.661708 0.000000 8 H 4.711923 1.088551 0.000000 9 H 5.298119 1.091535 1.778404 0.000000 10 H 5.303282 1.091338 1.779224 1.764544 0.000000 11 C 3.079135 4.852845 5.530921 5.201080 5.207113 12 S 3.074832 6.313581 6.823046 6.731864 6.738514 13 S 4.816283 5.510603 6.400855 5.656507 5.665931 14 C 5.452044 7.160385 7.972253 7.398500 7.311165 15 C 4.861192 7.469702 8.145293 7.730186 7.806375 16 H 6.464908 7.896095 8.767869 8.024999 8.023622 17 H 5.639467 7.391514 8.180158 7.756497 7.420264 18 H 5.213724 7.695703 8.376590 7.819740 8.131971 19 H 5.436781 8.411352 9.044468 8.735038 8.721715 11 12 13 14 15 11 C 0.000000 12 S 1.752714 0.000000 13 S 1.752502 2.975449 0.000000 14 C 2.626532 2.709797 1.821120 0.000000 15 C 2.633582 1.825711 2.702193 1.515812 0.000000 16 H 3.564814 3.687770 2.387746 1.090832 2.169144 17 H 3.029106 3.023433 2.410066 1.091164 2.165620 18 H 3.062563 2.415188 3.019574 2.166652 1.091172 19 H 3.561225 2.389552 3.680001 2.168121 1.091185 16 17 18 19 16 H 0.000000 17 H 1.780890 0.000000 18 H 2.440696 3.068728 0.000000 19 H 2.644006 2.438523 1.780245 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5033550 0.4928856 0.3758655 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0450385847 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0364152019 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51506812 A.U. after 9 cycles Convg = 0.9532D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11634173D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167507 0.000323074 0.000013516 2 8 0.000006891 0.000233236 0.000074571 3 7 0.000267425 0.000091854 -0.000002345 4 6 0.000094535 -0.000071264 0.000014189 5 6 -0.000033738 0.000056030 0.000094640 6 8 -0.000003721 0.000022187 0.000181967 7 6 -0.000026470 0.000197905 -0.000026551 8 1 0.000575512 -0.000283238 -0.000042542 9 1 -0.000564103 0.000081064 0.000053844 10 1 -0.000634253 0.000054659 -0.000058614 11 6 0.000106436 -0.000251622 -0.000065765 12 16 0.000173166 -0.000191961 -0.000212448 13 16 -0.000058752 -0.000222709 -0.000085688 14 6 -0.000084837 -0.000080697 0.000015554 15 6 0.000103143 -0.000016676 -0.000041029 16 1 -0.000199062 0.000032982 0.000104626 17 1 -0.000176928 -0.000131265 0.000027373 18 1 0.000149514 0.000073042 -0.000027823 19 1 0.000137736 0.000083399 -0.000017474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634253 RMS 0.000185310 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000044403 Magnitude of corrector gradient = 0.0008462512 Magnitude of analytic gradient = 0.0013990622 Magnitude of difference = 0.0007363777 Angle between gradients (degrees)= 25.8342 Pt 38 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.595730 -0.072335 0.007639 2 8 0 2.532846 1.293149 -0.007345 3 7 0 1.476711 -0.689257 0.008173 4 6 0 0.509215 0.324408 0.002068 5 6 0 1.180025 1.621301 -0.018880 6 8 0 0.787411 2.748998 -0.052817 7 6 0 3.961635 -0.656943 0.024616 8 1 0 4.704010 0.139503 0.008352 9 1 0 4.097713 -1.261098 0.923343 10 1 0 4.102785 -1.303921 -0.842655 11 6 0 -0.827773 0.122126 0.015159 12 16 0 -1.996322 1.428682 -0.010942 13 16 0 -1.487378 -1.501366 0.067430 14 6 0 -3.184014 -0.982947 -0.345984 15 6 0 -3.435142 0.354646 0.321351 16 1 0 -3.862953 -1.751707 0.025840 17 1 0 -3.280426 -0.908241 -1.430311 18 1 0 -3.560313 0.244603 1.399765 19 1 0 -4.313760 0.850398 -0.094802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367013 0.000000 3 N 1.277809 2.246240 0.000000 4 C 2.123907 2.243575 1.401286 0.000000 5 C 2.207561 1.392099 2.329685 1.460260 0.000000 6 O 3.351654 2.273346 3.507199 2.441115 1.194570 7 C 1.485850 2.417709 2.485188 3.589256 3.595781 8 H 2.118895 2.458678 3.332011 4.198872 3.822948 9 H 2.123117 3.136745 2.834464 4.029875 4.208196 10 H 2.123916 3.147575 2.828071 4.034694 4.216403 11 C 3.429030 3.558871 2.443162 1.352267 2.505981 12 S 4.831184 4.531197 4.067922 2.738121 3.182192 13 S 4.326370 4.896642 3.073899 2.706308 4.107741 14 C 5.861716 6.162612 4.683380 3.933225 5.092538 15 C 6.054102 6.050265 5.031314 3.957374 4.797910 16 H 6.673471 7.083678 5.444367 4.840110 6.067191 17 H 6.107017 6.376918 4.974691 4.234680 5.318491 18 H 6.319441 6.340819 5.308506 4.303601 5.136016 19 H 6.971584 6.861464 5.992554 4.852540 5.548129 6 7 8 9 10 6 O 0.000000 7 C 4.656406 0.000000 8 H 4.706692 1.088903 0.000000 9 H 5.290733 1.091435 1.779463 0.000000 10 H 5.295441 1.091176 1.780212 1.766525 0.000000 11 C 3.084461 4.852367 5.531814 5.196010 5.203831 12 S 3.081259 6.312554 6.823254 6.726445 6.734833 13 S 4.822314 5.514220 6.405405 5.655400 5.667200 14 C 5.457617 7.162676 7.975360 7.396764 7.310756 15 C 4.868561 7.471524 8.148009 7.727673 7.805518 16 H 6.472126 7.900803 8.773245 8.026108 8.025446 17 H 5.640939 7.391036 8.180387 7.752492 7.417123 18 H 5.223475 7.699579 8.381295 7.819173 8.133231 19 H 5.443197 8.412402 9.046336 8.732005 8.720012 11 12 13 14 15 11 C 0.000000 12 S 1.753076 0.000000 13 S 1.753150 2.974953 0.000000 14 C 2.627448 2.709025 1.821605 0.000000 15 C 2.635563 1.825973 2.702414 1.515769 0.000000 16 H 3.567027 3.687890 2.389091 1.090964 2.169578 17 H 3.027631 3.020718 2.410404 1.091165 2.164981 18 H 3.065764 2.416238 3.020031 2.167053 1.091216 19 H 3.562945 2.389972 3.680428 2.168080 1.091295 16 17 18 19 16 H 0.000000 17 H 1.780771 0.000000 18 H 2.442235 3.068667 0.000000 19 H 2.643621 2.438069 1.780000 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5039491 0.4923463 0.3756049 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 891.8800975403 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 891.8714719852 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51506020 A.U. after 11 cycles Convg = 0.3870D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11646365D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075397 0.000352048 0.000021345 2 8 -0.000072970 0.000422648 0.000085492 3 7 0.000180126 0.000258145 -0.000002483 4 6 0.000055823 0.000028124 0.000030191 5 6 -0.000234428 0.000147643 0.000110137 6 8 -0.000716195 0.000069414 0.000183012 7 6 0.000044897 -0.000147642 0.000003004 8 1 0.000297791 -0.000464967 -0.000043226 9 1 -0.000147626 -0.000170036 -0.000104772 10 1 -0.000202494 -0.000213112 0.000066980 11 6 0.000077120 -0.000088419 -0.000061947 12 16 0.000132675 -0.000080806 -0.000189801 13 16 0.000059972 -0.000087824 -0.000135367 14 6 -0.000004162 -0.000070443 0.000016844 15 6 0.000172841 0.000009249 -0.000063353 16 1 -0.000051107 0.000059247 0.000156714 17 1 -0.000147319 -0.000181645 0.000013035 18 1 0.000249957 0.000071037 -0.000046953 19 1 0.000229701 0.000087340 -0.000038852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716195 RMS 0.000183166 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000131031 Magnitude of corrector gradient = 0.0015368608 Magnitude of analytic gradient = 0.0013828767 Magnitude of difference = 0.0011757541 Angle between gradients (degrees)= 47.1288 Pt 38 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.595117 -0.072023 0.007866 2 8 0 2.531705 1.294498 -0.006580 3 7 0 1.475766 -0.688205 0.008027 4 6 0 0.508650 0.325463 0.002138 5 6 0 1.178037 1.622118 -0.018287 6 8 0 0.781763 2.748717 -0.052009 7 6 0 3.961269 -0.658777 0.024565 8 1 0 4.702721 0.138076 0.008044 9 1 0 4.100760 -1.263561 0.922447 10 1 0 4.105421 -1.306480 -0.841842 11 6 0 -0.828202 0.123756 0.014687 12 16 0 -1.996598 1.430079 -0.011534 13 16 0 -1.486009 -1.500009 0.066239 14 6 0 -3.182978 -0.982823 -0.346031 15 6 0 -3.434306 0.354957 0.320883 16 1 0 -3.860817 -1.751661 0.027385 17 1 0 -3.280554 -0.909340 -1.430335 18 1 0 -3.558594 0.244919 1.399373 19 1 0 -4.313152 0.850296 -0.095037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368068 0.000000 3 N 1.277742 2.246404 0.000000 4 C 2.123998 2.243179 1.401025 0.000000 5 C 2.208826 1.392799 2.329577 1.459386 0.000000 6 O 3.353865 2.275766 3.506804 2.439197 1.194736 7 C 1.486920 2.420725 2.485732 3.590238 3.598708 8 H 2.118050 2.459845 3.331062 4.198259 3.824457 9 H 2.126777 3.141447 2.838625 4.034255 4.213601 10 H 2.127652 3.152670 2.831894 4.038848 4.221908 11 C 3.428919 3.558098 2.442866 1.352042 2.504231 12 S 4.831204 4.530334 4.067532 2.737998 3.180445 13 S 4.324134 4.894547 3.071567 2.704648 4.105114 14 C 5.860134 6.161089 4.681458 3.932042 5.090342 15 C 6.052621 6.048409 5.029400 3.955929 4.795252 16 H 6.670880 7.081283 5.441546 4.838112 6.064200 17 H 6.106801 6.377015 4.973968 4.234948 5.318006 18 H 6.317032 6.337985 5.305784 4.301306 5.132457 19 H 6.970326 6.859826 5.990758 4.851255 5.545697 6 7 8 9 10 6 O 0.000000 7 C 4.661130 0.000000 8 H 4.710941 1.088577 0.000000 9 H 5.297516 1.091519 1.778503 0.000000 10 H 5.302373 1.091310 1.779274 1.764817 0.000000 11 C 3.080074 4.852988 5.530946 5.200321 5.207673 12 S 3.075668 6.313541 6.822794 6.730957 6.738902 13 S 4.817514 5.512008 6.402115 5.656941 5.667993 14 C 5.452524 7.161187 7.972830 7.398694 7.312410 15 C 4.862548 7.470608 8.145926 7.730374 7.807674 16 H 6.466317 7.898064 8.769587 8.026585 8.025876 17 H 5.637693 7.390771 8.179162 7.755310 7.420018 18 H 5.216725 7.697733 8.378337 7.821040 8.134310 19 H 5.437281 8.411757 9.044548 8.734848 8.722487 11 12 13 14 15 11 C 0.000000 12 S 1.752802 0.000000 13 S 1.752706 2.975259 0.000000 14 C 2.626710 2.709518 1.821305 0.000000 15 C 2.634195 1.825758 2.702148 1.515783 0.000000 16 H 3.565684 3.687859 2.388420 1.090879 2.169307 17 H 3.028102 3.022321 2.410189 1.091163 2.165376 18 H 3.063833 2.415595 3.019541 2.166766 1.091191 19 H 3.561569 2.389466 3.680038 2.168091 1.091202 16 17 18 19 16 H 0.000000 17 H 1.780775 0.000000 18 H 2.441315 3.068692 0.000000 19 H 2.643818 2.438360 1.780197 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5034762 0.4927258 0.3757890 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 891.9873771243 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 891.9787539832 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51506430 A.U. after 10 cycles Convg = 0.6790D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11636935D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151705 0.000317946 0.000018830 2 8 -0.000037370 0.000234476 0.000081430 3 7 0.000241394 0.000095919 0.000002509 4 6 0.000079062 -0.000065860 0.000019612 5 6 -0.000077461 0.000055235 0.000102072 6 8 -0.000087416 -0.000018210 0.000188301 7 6 -0.000032273 0.000199685 -0.000020459 8 1 0.000569340 -0.000306072 -0.000043114 9 1 -0.000527626 0.000048581 0.000030181 10 1 -0.000598391 0.000020578 -0.000051519 11 6 0.000093207 -0.000216862 -0.000070202 12 16 0.000170202 -0.000149115 -0.000210013 13 16 -0.000033629 -0.000189729 -0.000106278 14 6 -0.000061264 -0.000070753 0.000013288 15 6 0.000114229 -0.000004716 -0.000053429 16 1 -0.000131827 0.000037328 0.000136653 17 1 -0.000161304 -0.000146958 0.000018386 18 1 0.000184697 0.000078910 -0.000035922 19 1 0.000144726 0.000079617 -0.000020324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598391 RMS 0.000178523 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000063656 Magnitude of corrector gradient = 0.0010946508 Magnitude of analytic gradient = 0.0013478179 Magnitude of difference = 0.0006045719 Angle between gradients (degrees)= 26.1227 Pt 38 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.595087 -0.072631 0.007971 2 8 0 2.532304 1.293392 -0.006085 3 7 0 1.475714 -0.688835 0.007728 4 6 0 0.508779 0.325236 0.001829 5 6 0 1.179252 1.621726 -0.018123 6 8 0 0.785199 2.749007 -0.051651 7 6 0 3.961239 -0.658012 0.024572 8 1 0 4.702646 0.139076 0.007824 9 1 0 4.099747 -1.262233 0.922914 10 1 0 4.104048 -1.305414 -0.842208 11 6 0 -0.828147 0.123542 0.014313 12 16 0 -1.996795 1.429803 -0.012039 13 16 0 -1.486293 -1.500210 0.066098 14 6 0 -3.183332 -0.982966 -0.345934 15 6 0 -3.434704 0.354854 0.320904 16 1 0 -3.861007 -1.751924 0.027563 17 1 0 -3.281011 -0.909400 -1.430226 18 1 0 -3.558915 0.245053 1.399435 19 1 0 -4.313812 0.849936 -0.094884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367537 0.000000 3 N 1.277773 2.246285 0.000000 4 C 2.123916 2.243222 1.401192 0.000000 5 C 2.208193 1.392372 2.329647 1.459732 0.000000 6 O 3.352744 2.274482 3.507007 2.440069 1.194640 7 C 1.486377 2.418836 2.485773 3.589815 3.597010 8 H 2.118166 2.458256 3.331445 4.198001 3.822726 9 H 2.125154 3.138652 2.837587 4.032804 4.210946 10 H 2.125916 3.150122 2.830317 4.037001 4.219206 11 C 3.428856 3.558314 2.442904 1.352112 2.505046 12 S 4.831468 4.531157 4.067842 2.738277 3.181846 13 S 4.324237 4.894747 3.071681 2.704939 4.105936 14 C 5.860383 6.161639 4.681698 3.932431 5.091563 15 C 6.053020 6.049212 5.029869 3.956481 4.796717 16 H 6.670949 7.081632 5.441613 4.838418 6.065296 17 H 6.107137 6.377704 4.974213 4.235282 5.319265 18 H 6.317344 6.338568 5.306268 4.301844 5.133704 19 H 6.970982 6.861038 5.991407 4.852014 5.547549 6 7 8 9 10 6 O 0.000000 7 C 4.658414 0.000000 8 H 4.707618 1.088721 0.000000 9 H 5.293964 1.091461 1.778917 0.000000 10 H 5.298874 1.091252 1.779726 1.765656 0.000000 11 C 3.082256 4.852747 5.530819 5.199045 5.205967 12 S 3.079181 6.313357 6.822674 6.729712 6.737275 13 S 4.819688 5.512407 6.402626 5.656378 5.666999 14 C 5.455590 7.161548 7.973254 7.398054 7.311372 15 C 4.866040 7.470856 8.146229 7.729511 7.806542 16 H 6.469304 7.898366 8.769974 8.025900 8.024835 17 H 5.640787 7.391199 8.179614 7.754828 7.419009 18 H 5.219843 7.697953 8.378616 7.820108 8.133259 19 H 5.441346 8.412172 9.045020 8.734137 8.721490 11 12 13 14 15 11 C 0.000000 12 S 1.752926 0.000000 13 S 1.752829 2.975180 0.000000 14 C 2.626982 2.709393 1.821333 0.000000 15 C 2.634700 1.825911 2.702314 1.515791 0.000000 16 H 3.565921 3.687852 2.388329 1.090890 2.169401 17 H 3.028235 3.021976 2.410199 1.091166 2.165275 18 H 3.064379 2.415804 3.019849 2.166888 1.091198 19 H 3.562223 2.389912 3.680213 2.168073 1.091245 16 17 18 19 16 H 0.000000 17 H 1.780840 0.000000 18 H 2.441559 3.068709 0.000000 19 H 2.643805 2.438253 1.780096 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5037228 0.4925735 0.3757157 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 891.9514082513 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 891.9427835991 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51506318 A.U. after 10 cycles Convg = 0.9168D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11639807D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130174 0.000358286 0.000014154 2 8 -0.000028549 0.000357990 0.000077241 3 7 0.000233479 0.000185309 -0.000001628 4 6 0.000073575 -0.000019399 0.000025971 5 6 -0.000149681 0.000105053 0.000103950 6 8 -0.000419900 0.000063374 0.000184359 7 6 0.000003778 -0.000001796 -0.000020760 8 1 0.000457403 -0.000389043 -0.000043167 9 1 -0.000352301 -0.000064845 -0.000022810 10 1 -0.000414781 -0.000092009 0.000012608 11 6 0.000096226 -0.000174262 -0.000061197 12 16 0.000156956 -0.000144389 -0.000201812 13 16 0.000002709 -0.000160818 -0.000110835 14 6 -0.000041226 -0.000074381 0.000014611 15 6 0.000149909 -0.000003384 -0.000052415 16 1 -0.000135290 0.000047837 0.000131783 17 1 -0.000165304 -0.000159057 0.000021123 18 1 0.000207667 0.000071335 -0.000039709 19 1 0.000195156 0.000094199 -0.000031466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457403 RMS 0.000172490 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000014770 Magnitude of corrector gradient = 0.0014578283 Magnitude of analytic gradient = 0.0013022729 Magnitude of difference = 0.0004146308 Angle between gradients (degrees)= 16.0346 Pt 38 Step number 6 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.595099 -0.072618 0.007814 2 8 0 2.532149 1.293610 -0.006677 3 7 0 1.475692 -0.688735 0.007933 4 6 0 0.508716 0.325247 0.001986 5 6 0 1.178899 1.621775 -0.018479 6 8 0 0.784125 2.748842 -0.052267 7 6 0 3.961358 -0.658310 0.024601 8 1 0 4.702408 0.139021 0.008080 9 1 0 4.100408 -1.262689 0.922785 10 1 0 4.105132 -1.305669 -0.842053 11 6 0 -0.828205 0.123571 0.014746 12 16 0 -1.996787 1.429862 -0.011326 13 16 0 -1.486365 -1.500158 0.066574 14 6 0 -3.183253 -0.982811 -0.346004 15 6 0 -3.434740 0.354863 0.321054 16 1 0 -3.861220 -1.751788 0.026948 17 1 0 -3.280497 -0.908948 -1.430313 18 1 0 -3.559274 0.244802 1.399521 19 1 0 -4.313642 0.850134 -0.094922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367754 0.000000 3 N 1.277761 2.246331 0.000000 4 C 2.123989 2.243230 1.401155 0.000000 5 C 2.208458 1.392522 2.329644 1.459641 0.000000 6 O 3.353189 2.274943 3.506967 2.439796 1.194683 7 C 1.486600 2.419423 2.485908 3.590074 3.597600 8 H 2.117909 2.458316 3.331198 4.197829 3.822877 9 H 2.125886 3.139745 2.838223 4.033567 4.212046 10 H 2.126708 3.150933 2.831438 4.038130 4.220314 11 C 3.428929 3.558290 2.442914 1.352107 2.504832 12 S 4.831484 4.530987 4.067792 2.738229 3.181488 13 S 4.324313 4.894789 3.071747 2.704926 4.105769 14 C 5.860289 6.161416 4.681614 3.932269 5.091120 15 C 6.053084 6.049167 5.029859 3.956454 4.796458 16 H 6.671135 7.081719 5.441789 4.838495 6.065129 17 H 6.106578 6.376899 4.973769 4.234720 5.318275 18 H 6.317746 6.338992 5.306495 4.302106 5.133913 19 H 6.970849 6.860707 5.991250 4.851807 5.547006 6 7 8 9 10 6 O 0.000000 7 C 4.659335 0.000000 8 H 4.708264 1.088653 0.000000 9 H 5.295360 1.091486 1.778730 0.000000 10 H 5.300180 1.091253 1.779493 1.765367 0.000000 11 C 3.081581 4.852974 5.530639 5.199758 5.207173 12 S 3.078125 6.313576 6.822453 6.730392 6.738446 13 S 4.819051 5.512546 6.402441 5.656989 5.668180 14 C 5.454502 7.161572 7.972924 7.398639 7.312376 15 C 4.865113 7.471056 8.146025 7.730266 7.807679 16 H 6.468475 7.898634 8.769905 8.026784 8.026017 17 H 5.639112 7.390809 8.178874 7.754996 7.419633 18 H 5.219484 7.698436 8.378704 7.821159 8.134601 19 H 5.440049 8.412212 9.044636 8.734757 8.722467 11 12 13 14 15 11 C 0.000000 12 S 1.752900 0.000000 13 S 1.752815 2.975167 0.000000 14 C 2.626874 2.709372 1.821344 0.000000 15 C 2.634643 1.825871 2.702227 1.515778 0.000000 16 H 3.565992 3.687881 2.388477 1.090898 2.169415 17 H 3.027875 3.021831 2.410209 1.091163 2.165247 18 H 3.064480 2.415827 3.019700 2.166860 1.091198 19 H 3.562048 2.389746 3.680142 2.168065 1.091236 16 17 18 19 16 H 0.000000 17 H 1.780794 0.000000 18 H 2.441618 3.068683 0.000000 19 H 2.643773 2.438242 1.780128 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5036676 0.4925931 0.3757259 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 891.9513560711 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 891.9427321471 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51506122 A.U. after 9 cycles Convg = 0.5181D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11638302D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136173 0.000347121 0.000018478 2 8 -0.000044652 0.000310704 0.000079295 3 7 0.000237735 0.000151944 0.000002659 4 6 0.000077291 -0.000040782 0.000025074 5 6 -0.000129729 0.000085794 0.000105460 6 8 -0.000299289 0.000017379 0.000188360 7 6 -0.000018133 0.000090296 -0.000010634 8 1 0.000520442 -0.000359037 -0.000042874 9 1 -0.000430440 -0.000022646 -0.000007297 10 1 -0.000494141 -0.000059426 -0.000021953 11 6 0.000093455 -0.000190857 -0.000065956 12 16 0.000166987 -0.000138844 -0.000205294 13 16 -0.000008765 -0.000169872 -0.000114273 14 6 -0.000048400 -0.000074710 0.000013898 15 6 0.000136415 -0.000001251 -0.000055864 16 1 -0.000121583 0.000047901 0.000139885 17 1 -0.000160832 -0.000159179 0.000017018 18 1 0.000207073 0.000076742 -0.000039219 19 1 0.000180394 0.000088723 -0.000026766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520442 RMS 0.000174074 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000003129 Magnitude of corrector gradient = 0.0012515561 Magnitude of analytic gradient = 0.0013142336 Magnitude of difference = 0.0001484807 Angle between gradients (degrees)= 6.0161 Pt 38 Step number 7 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.594879 -0.072865 0.007893 2 8 0 2.532039 1.293437 -0.006490 3 7 0 1.475369 -0.688795 0.007919 4 6 0 0.508588 0.325379 0.001980 5 6 0 1.178825 1.621750 -0.018374 6 8 0 0.783949 2.748788 -0.052147 7 6 0 3.961245 -0.658472 0.024590 8 1 0 4.701960 0.139160 0.008026 9 1 0 4.100820 -1.262875 0.922687 10 1 0 4.105418 -1.305827 -0.842034 11 6 0 -0.828328 0.123943 0.014623 12 16 0 -1.996939 1.430184 -0.011458 13 16 0 -1.486127 -1.499840 0.066351 14 6 0 -3.183051 -0.982766 -0.346014 15 6 0 -3.434705 0.354925 0.320964 16 1 0 -3.860657 -1.751860 0.027279 17 1 0 -3.280484 -0.909127 -1.430323 18 1 0 -3.559039 0.244878 1.399451 19 1 0 -4.313760 0.849983 -0.094922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367822 0.000000 3 N 1.277760 2.246331 0.000000 4 C 2.123969 2.243115 1.401160 0.000000 5 C 2.208533 1.392522 2.329645 1.459524 0.000000 6 O 3.353326 2.275071 3.506943 2.439604 1.194690 7 C 1.486664 2.419410 2.486116 3.590169 3.597654 8 H 2.117722 2.457869 3.331125 4.197509 3.822466 9 H 2.126225 3.139933 2.838901 4.034153 4.212447 10 H 2.127041 3.151164 2.832015 4.038612 4.220672 11 C 3.428866 3.558122 2.442869 1.352065 2.504632 12 S 4.831596 4.531045 4.067846 2.738328 3.181544 13 S 4.323688 4.894217 3.071102 2.704525 4.105298 14 C 5.859833 6.161058 4.681087 3.931990 5.090856 15 C 6.052842 6.048972 5.029530 3.956283 4.796316 16 H 6.670333 7.081069 5.440925 4.837961 6.064628 17 H 6.106365 6.376835 4.973453 4.234686 5.318306 18 H 6.317286 6.338563 5.305975 4.301743 5.133553 19 H 6.970761 6.860717 5.991030 4.851767 5.547069 6 7 8 9 10 6 O 0.000000 7 C 4.659454 0.000000 8 H 4.707928 1.088646 0.000000 9 H 5.295789 1.091495 1.778672 0.000000 10 H 5.300564 1.091281 1.779453 1.765250 0.000000 11 C 3.081187 4.853069 5.530313 5.200418 5.207683 12 S 3.077940 6.313774 6.822197 6.731112 6.739019 13 S 4.818520 5.512123 6.401729 5.657159 5.668173 14 C 5.454168 7.161249 7.972293 7.398841 7.312469 15 C 4.864857 7.470935 8.145538 7.730685 7.807952 16 H 6.467961 7.897952 8.768964 8.026580 8.025772 17 H 5.639090 7.390686 8.178457 7.755350 7.419907 18 H 5.219029 7.698114 8.378027 7.821385 8.134670 19 H 5.440031 8.412219 9.044284 8.735266 8.722859 11 12 13 14 15 11 C 0.000000 12 S 1.752883 0.000000 13 S 1.752725 2.975235 0.000000 14 C 2.626706 2.709450 1.821253 0.000000 15 C 2.634463 1.825885 2.702210 1.515786 0.000000 16 H 3.565644 3.687866 2.388186 1.090873 2.169385 17 H 3.027899 3.022093 2.410123 1.091165 2.165322 18 H 3.064173 2.415734 3.019629 2.166823 1.091194 19 H 3.561934 2.389824 3.680107 2.168068 1.091230 16 17 18 19 16 H 0.000000 17 H 1.780843 0.000000 18 H 2.441474 3.068704 0.000000 19 H 2.643828 2.438325 1.780143 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5036720 0.4926413 0.3757532 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 891.9716525051 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 891.9630285833 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51505943 A.U. after 8 cycles Convg = 0.7010D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11638399D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148260 0.000357338 0.000016531 2 8 -0.000027974 0.000315312 0.000077332 3 7 0.000254727 0.000150566 0.000002127 4 6 0.000083964 -0.000046144 0.000024271 5 6 -0.000114554 0.000085809 0.000104324 6 8 -0.000264977 0.000031235 0.000189216 7 6 -0.000012739 0.000095084 -0.000018062 8 1 0.000538608 -0.000362079 -0.000042765 9 1 -0.000463019 -0.000005448 0.000002733 10 1 -0.000528038 -0.000035535 -0.000022900 11 6 0.000101482 -0.000211608 -0.000064822 12 16 0.000173211 -0.000160894 -0.000210976 13 16 -0.000021187 -0.000189110 -0.000106717 14 6 -0.000058109 -0.000078191 0.000014988 15 6 0.000136249 -0.000006183 -0.000052281 16 1 -0.000153419 0.000046031 0.000130178 17 1 -0.000170222 -0.000155219 0.000020852 18 1 0.000197318 0.000075916 -0.000037168 19 1 0.000180419 0.000093121 -0.000026861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538608 RMS 0.000179760 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001643 Magnitude of corrector gradient = 0.0012792735 Magnitude of analytic gradient = 0.0013571548 Magnitude of difference = 0.0001297582 Angle between gradients (degrees)= 4.5142 Pt 38 Step number 8 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.594925 -0.073149 0.007857 2 8 0 2.532345 1.292978 -0.006550 3 7 0 1.475400 -0.689063 0.007847 4 6 0 0.508662 0.325250 0.001874 5 6 0 1.179361 1.621589 -0.018495 6 8 0 0.785377 2.748908 -0.052299 7 6 0 3.961323 -0.658192 0.024613 8 1 0 4.701849 0.139678 0.008040 9 1 0 4.100565 -1.262331 0.922905 10 1 0 4.105201 -1.305349 -0.842167 11 6 0 -0.828296 0.123754 0.014662 12 16 0 -1.997025 1.429970 -0.011327 13 16 0 -1.486385 -1.500002 0.066574 14 6 0 -3.183273 -0.982785 -0.345989 15 6 0 -3.434971 0.354844 0.321090 16 1 0 -3.861045 -1.751926 0.026957 17 1 0 -3.280495 -0.908876 -1.430299 18 1 0 -3.559498 0.244791 1.399561 19 1 0 -4.314019 0.849912 -0.094851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367635 0.000000 3 N 1.277766 2.246291 0.000000 4 C 2.123970 2.243180 1.401231 0.000000 5 C 2.208314 1.392370 2.329687 1.459707 0.000000 6 O 3.352922 2.274582 3.507049 2.440004 1.194660 7 C 1.486473 2.418680 2.486172 3.590062 3.597023 8 H 2.117646 2.457043 3.331183 4.197295 3.821608 9 H 2.125658 3.138918 2.838567 4.033668 4.211492 10 H 2.126451 3.150148 2.831641 4.038113 4.219709 11 C 3.428886 3.558292 2.442894 1.352117 2.505054 12 S 4.831742 4.531443 4.067973 2.738439 3.182168 13 S 4.323939 4.894515 3.071359 2.704801 4.105822 14 C 5.860052 6.161380 4.681314 3.932220 5.091423 15 C 6.053175 6.049487 5.029871 3.956642 4.797084 16 H 6.670697 7.081525 5.441295 4.838350 6.065341 17 H 6.106332 6.376859 4.973441 4.234608 5.318530 18 H 6.317819 6.339273 5.306519 4.302316 5.134514 19 H 6.971090 6.861254 5.991357 4.852101 5.547841 6 7 8 9 10 6 O 0.000000 7 C 4.658420 0.000000 8 H 4.706429 1.088691 0.000000 9 H 5.294481 1.091468 1.778806 0.000000 10 H 5.299257 1.091247 1.779590 1.765602 0.000000 11 C 3.082183 4.853039 5.530172 5.199982 5.207292 12 S 3.079453 6.313765 6.822033 6.730667 6.738652 13 S 4.819572 5.512525 6.402048 5.657191 5.668293 14 C 5.455453 7.161561 7.972478 7.398820 7.312462 15 C 4.866446 7.471232 8.145682 7.730572 7.807919 16 H 6.469391 7.898462 8.769360 8.026809 8.025951 17 H 5.639998 7.390774 8.178392 7.755163 7.419677 18 H 5.220769 7.698611 8.378378 7.821456 8.134856 19 H 5.441676 8.412487 9.044384 8.735137 8.722781 11 12 13 14 15 11 C 0.000000 12 S 1.752941 0.000000 13 S 1.752816 2.975157 0.000000 14 C 2.626864 2.709349 1.821304 0.000000 15 C 2.634778 1.825948 2.702262 1.515783 0.000000 16 H 3.565935 3.687886 2.388314 1.090890 2.169454 17 H 3.027791 3.021752 2.410164 1.091166 2.165228 18 H 3.064646 2.415901 3.019760 2.166895 1.091200 19 H 3.562241 2.389960 3.680172 2.168049 1.091249 16 17 18 19 16 H 0.000000 17 H 1.780833 0.000000 18 H 2.441690 3.068696 0.000000 19 H 2.643782 2.438222 1.780095 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5037676 0.4925497 0.3757072 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 891.9431217009 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 891.9344973499 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51505732 A.U. after 9 cycles Convg = 0.6282D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11638390D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000140238 0.000370770 0.000015393 2 8 -0.000039737 0.000355140 0.000076381 3 7 0.000246738 0.000179811 0.000002297 4 6 0.000078247 -0.000030299 0.000028406 5 6 -0.000151715 0.000103460 0.000106315 6 8 -0.000391567 0.000041064 0.000189420 7 6 -0.000006115 0.000041020 -0.000016152 8 1 0.000510276 -0.000393790 -0.000042792 9 1 -0.000401240 -0.000052813 -0.000017915 10 1 -0.000463112 -0.000084703 -0.000002507 11 6 0.000099232 -0.000190449 -0.000062347 12 16 0.000169899 -0.000147817 -0.000206307 13 16 -0.000003415 -0.000172599 -0.000113640 14 6 -0.000046838 -0.000077336 0.000014473 15 6 0.000149578 -0.000002801 -0.000055050 16 1 -0.000137543 0.000051765 0.000135963 17 1 -0.000166438 -0.000162865 0.000019264 18 1 0.000213893 0.000074586 -0.000040264 19 1 0.000199619 0.000097856 -0.000030936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510276 RMS 0.000180190 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002158 Magnitude of corrector gradient = 0.0013833191 Magnitude of analytic gradient = 0.0013604059 Magnitude of difference = 0.0001469643 Angle between gradients (degrees)= 6.0659 Pt 38 Step number 9 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.594779 -0.073227 0.007844 2 8 0 2.532135 1.293101 -0.006616 3 7 0 1.475167 -0.688964 0.007885 4 6 0 0.508531 0.325401 0.001926 5 6 0 1.179015 1.621664 -0.018525 6 8 0 0.784386 2.748791 -0.052389 7 6 0 3.961289 -0.658535 0.024616 8 1 0 4.701456 0.139600 0.008071 9 1 0 4.101268 -1.262788 0.922751 10 1 0 4.105973 -1.305762 -0.842011 11 6 0 -0.828411 0.124074 0.014721 12 16 0 -1.997112 1.430262 -0.011170 13 16 0 -1.486187 -1.499721 0.066538 14 6 0 -3.183064 -0.982693 -0.346026 15 6 0 -3.434895 0.354906 0.321064 16 1 0 -3.860683 -1.751901 0.027015 17 1 0 -3.280315 -0.908881 -1.430339 18 1 0 -3.559373 0.244759 1.399526 19 1 0 -4.313957 0.849914 -0.094883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367840 0.000000 3 N 1.277757 2.246325 0.000000 4 C 2.123998 2.243098 1.401198 0.000000 5 C 2.208560 1.392490 2.329679 1.459542 0.000000 6 O 3.353347 2.275028 3.506989 2.439644 1.194694 7 C 1.486679 2.419161 2.486364 3.590289 3.597529 8 H 2.117400 2.456977 3.330985 4.197044 3.821624 9 H 2.126410 3.139821 2.839483 4.034603 4.212556 10 H 2.127228 3.151022 2.832649 4.039122 4.220785 11 C 3.428878 3.558139 2.442857 1.352077 2.504724 12 S 4.831802 4.531326 4.067949 2.738456 3.181898 13 S 4.323496 4.894090 3.070893 2.704468 4.105311 14 C 5.859678 6.161001 4.680881 3.931928 5.090940 15 C 6.052964 6.049217 5.029558 3.956429 4.796682 16 H 6.670180 7.081052 5.440726 4.837959 6.064781 17 H 6.106015 6.376542 4.973074 4.234406 5.318130 18 H 6.317553 6.338984 5.306138 4.302050 5.134107 19 H 6.970895 6.860990 5.991049 4.851894 5.547447 6 7 8 9 10 6 O 0.000000 7 C 4.659239 0.000000 8 H 4.706907 1.088641 0.000000 9 H 5.295788 1.091495 1.778639 0.000000 10 H 5.300550 1.091274 1.779413 1.765291 0.000000 11 C 3.081356 4.853226 5.529893 5.200928 5.208317 12 S 3.078466 6.314024 6.821803 6.731640 6.739716 13 S 4.818661 5.512200 6.401384 5.657641 5.668804 14 C 5.454434 7.161301 7.971862 7.399307 7.313032 15 C 4.865438 7.471176 8.145215 7.731282 7.808664 16 H 6.468323 7.898019 8.768601 8.027095 8.026322 17 H 5.639070 7.390561 8.177837 7.755647 7.420303 18 H 5.219815 7.698485 8.377858 7.822112 8.135486 19 H 5.440647 8.412454 9.043938 8.735852 8.723552 11 12 13 14 15 11 C 0.000000 12 S 1.752900 0.000000 13 S 1.752730 2.975211 0.000000 14 C 2.626682 2.709421 1.821241 0.000000 15 C 2.634556 1.825921 2.702200 1.515783 0.000000 16 H 3.565684 3.687887 2.388177 1.090875 2.169422 17 H 3.027710 3.021960 2.410109 1.091165 2.165287 18 H 3.064376 2.415810 3.019630 2.166841 1.091196 19 H 3.562006 2.389891 3.680098 2.168050 1.091236 16 17 18 19 16 H 0.000000 17 H 1.780840 0.000000 18 H 2.441562 3.068697 0.000000 19 H 2.643815 2.438282 1.780132 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5037089 0.4926120 0.3757396 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 891.9615746890 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 891.9529508264 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51505573 A.U. after 8 cycles Convg = 0.6172D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11636868D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152665 0.000368364 0.000016339 2 8 -0.000035943 0.000322897 0.000075941 3 7 0.000261559 0.000154263 0.000004284 4 6 0.000085603 -0.000049351 0.000026576 5 6 -0.000122368 0.000087294 0.000105669 6 8 -0.000274613 0.000022988 0.000191714 7 6 -0.000014708 0.000107661 -0.000016094 8 1 0.000562266 -0.000373727 -0.000042494 9 1 -0.000478919 -0.000007122 0.000001373 10 1 -0.000543139 -0.000039823 -0.000025510 11 6 0.000103253 -0.000217628 -0.000064420 12 16 0.000179452 -0.000162118 -0.000212017 13 16 -0.000021775 -0.000193745 -0.000108985 14 6 -0.000059302 -0.000079454 0.000014795 15 6 0.000139528 -0.000005599 -0.000053926 16 1 -0.000153780 0.000049435 0.000132367 17 1 -0.000170420 -0.000158180 0.000019743 18 1 0.000203325 0.000077027 -0.000037942 19 1 0.000187314 0.000096816 -0.000027413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562266 RMS 0.000185246 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000003395 Magnitude of corrector gradient = 0.0013069440 Magnitude of analytic gradient = 0.0013985801 Magnitude of difference = 0.0001859880 Angle between gradients (degrees)= 6.8630 Pt 38 Step number 10 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.594736 -0.073485 0.007848 2 8 0 2.532284 1.292730 -0.006649 3 7 0 1.475097 -0.689186 0.007893 4 6 0 0.508541 0.325323 0.001896 5 6 0 1.179338 1.621516 -0.018590 6 8 0 0.785288 2.748822 -0.052497 7 6 0 3.961294 -0.658358 0.024625 8 1 0 4.701292 0.139983 0.008103 9 1 0 4.101120 -1.262490 0.922846 10 1 0 4.105835 -1.305424 -0.842130 11 6 0 -0.828426 0.124046 0.014743 12 16 0 -1.997193 1.430224 -0.011108 13 16 0 -1.486287 -1.499739 0.066646 14 6 0 -3.183128 -0.982681 -0.346021 15 6 0 -3.435048 0.354881 0.321110 16 1 0 -3.860735 -1.751959 0.026898 17 1 0 -3.280266 -0.908763 -1.430338 18 1 0 -3.559587 0.244730 1.399567 19 1 0 -4.314156 0.849829 -0.094841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367718 0.000000 3 N 1.277764 2.246296 0.000000 4 C 2.123981 2.243097 1.401248 0.000000 5 C 2.208411 1.392375 2.329704 1.459625 0.000000 6 O 3.353082 2.274710 3.507048 2.439856 1.194673 7 C 1.486552 2.418634 2.486444 3.590216 3.597078 8 H 2.117344 2.456347 3.331045 4.196851 3.820971 9 H 2.126064 3.139165 2.839334 4.034343 4.211960 10 H 2.126866 3.150316 2.832503 4.038842 4.220140 11 C 3.428863 3.558181 2.442869 1.352094 2.504924 12 S 4.831906 4.531566 4.068053 2.738554 3.182294 13 S 4.323472 4.894095 3.070870 2.704512 4.105491 14 C 5.859656 6.161055 4.680860 3.931963 5.091184 15 C 6.053092 6.049466 5.029682 3.956597 4.797115 16 H 6.670139 7.081098 5.440676 4.838006 6.065043 17 H 6.105876 6.376457 4.972947 4.234303 5.318215 18 H 6.317740 6.339294 5.306316 4.302283 5.134600 19 H 6.971072 6.861318 5.991208 4.852100 5.547954 6 7 8 9 10 6 O 0.000000 7 C 4.658523 0.000000 8 H 4.705827 1.088678 0.000000 9 H 5.294966 1.091480 1.778734 0.000000 10 H 5.299667 1.091261 1.779513 1.765505 0.000000 11 C 3.081890 4.853212 5.529745 5.200727 5.208123 12 S 3.079385 6.314033 6.821642 6.731449 6.739534 13 S 4.819183 5.512333 6.401426 5.657604 5.668814 14 C 5.455144 7.161377 7.971816 7.399229 7.312951 15 C 4.866392 7.471306 8.145194 7.731222 7.808627 16 H 6.469070 7.898107 8.768587 8.027045 8.026260 17 H 5.639602 7.390521 8.177668 7.755480 7.420095 18 H 5.220815 7.698680 8.377904 7.822110 8.135531 19 H 5.441719 8.412608 9.043937 8.735815 8.723520 11 12 13 14 15 11 C 0.000000 12 S 1.752937 0.000000 13 S 1.752756 2.975191 0.000000 14 C 2.626712 2.709376 1.821239 0.000000 15 C 2.634696 1.825968 2.702228 1.515783 0.000000 16 H 3.565732 3.687889 2.388138 1.090876 2.169457 17 H 3.027619 3.021813 2.410099 1.091166 2.165254 18 H 3.064563 2.415880 3.019673 2.166873 1.091198 19 H 3.562175 2.390019 3.680135 2.168043 1.091247 16 17 18 19 16 H 0.000000 17 H 1.780860 0.000000 18 H 2.441655 3.068702 0.000000 19 H 2.643806 2.438263 1.780106 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5037877 0.4925707 0.3757212 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 891.9525288504 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 891.9439046335 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51505396 A.U. after 8 cycles Convg = 0.8752D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11637998D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149906 0.000381203 0.000015427 2 8 -0.000034972 0.000355245 0.000075167 3 7 0.000262036 0.000177359 0.000003676 4 6 0.000085162 -0.000037956 0.000028485 5 6 -0.000141962 0.000101565 0.000106641 6 8 -0.000356828 0.000040567 0.000191821 7 6 -0.000005276 0.000062335 -0.000016858 8 1 0.000540147 -0.000398368 -0.000042471 9 1 -0.000440753 -0.000035492 -0.000011558 10 1 -0.000502854 -0.000067058 -0.000010105 11 6 0.000104801 -0.000209286 -0.000062406 12 16 0.000178770 -0.000162169 -0.000211574 13 16 -0.000013286 -0.000188417 -0.000110371 14 6 -0.000055322 -0.000081027 0.000015367 15 6 0.000148734 -0.000005607 -0.000054004 16 1 -0.000157076 0.000052307 0.000131665 17 1 -0.000172490 -0.000162141 0.000020572 18 1 0.000210060 0.000075593 -0.000038959 19 1 0.000201202 0.000101345 -0.000030517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540147 RMS 0.000186221 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000627 Magnitude of corrector gradient = 0.0014140905 Magnitude of analytic gradient = 0.0014059373 Magnitude of difference = 0.0000775500 Angle between gradients (degrees)= 3.1342 Pt 38 Step number 11 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07942 NET REACTION COORDINATE UP TO THIS POINT = 3.72440 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 11 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.600677 -0.059400 0.008340 2 8 0 2.531414 1.305402 -0.003965 3 7 0 1.485190 -0.682724 0.007937 4 6 0 0.511977 0.323746 0.002812 5 6 0 1.174983 1.625285 -0.014795 6 8 0 0.774764 2.750398 -0.045503 7 6 0 3.961434 -0.655144 0.024007 8 1 0 4.721335 0.125324 0.006528 9 1 0 4.083757 -1.262705 0.922654 10 1 0 4.086208 -1.306959 -0.842565 11 6 0 -0.824290 0.115628 0.012487 12 16 0 -1.990478 1.423516 -0.018961 13 16 0 -1.487334 -1.507352 0.062917 14 6 0 -3.185759 -0.985874 -0.345343 15 6 0 -3.429897 0.354417 0.319317 16 1 0 -3.867691 -1.750071 0.031141 17 1 0 -3.286906 -0.914461 -1.429461 18 1 0 -3.552531 0.247409 1.398329 19 1 0 -4.306852 0.853566 -0.095876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.366614 0.000000 3 N 1.277828 2.246635 0.000000 4 C 2.123558 2.245400 1.400054 0.000000 5 C 2.207102 1.393681 2.328873 1.460784 0.000000 6 O 3.351391 2.274986 3.506264 2.441317 1.194570 7 C 1.485536 2.426825 2.476450 3.585726 3.600857 8 H 2.128689 2.487659 3.335502 4.214033 3.850577 9 H 2.117413 3.140630 2.815250 4.015040 4.204789 10 H 2.118312 3.153579 2.806834 4.018580 4.214082 11 C 3.429439 3.560419 2.443580 1.352412 2.505375 12 S 4.824779 4.523460 4.064141 2.733542 3.171888 13 S 4.337209 4.905751 3.085277 2.711785 4.111859 14 C 5.870799 6.168675 4.694088 3.938219 5.093475 15 C 6.052750 6.045338 5.032961 3.954679 4.788701 16 H 6.685707 7.091241 5.458306 4.845928 6.068254 17 H 6.120624 6.388480 4.989260 4.244535 5.325415 18 H 6.315708 6.332469 5.308198 4.298083 5.122973 19 H 6.968381 6.853794 5.993222 4.848873 5.536483 6 7 8 9 10 6 O 0.000000 7 C 4.664485 0.000000 8 H 4.740163 1.089442 0.000000 9 H 5.290723 1.091631 1.781127 0.000000 10 H 5.297463 1.091503 1.782072 1.765775 0.000000 11 C 3.082588 4.847410 5.545637 5.178526 5.183422 12 S 3.067227 6.304597 6.836256 6.708111 6.712670 13 S 4.822580 5.515147 6.419999 5.642345 5.650171 14 C 5.453014 7.164368 7.992540 7.384464 7.296014 15 C 4.853142 7.465802 8.160447 7.709351 7.784727 16 H 6.466257 7.905322 8.791421 8.016099 8.014001 17 H 5.643022 7.397179 8.202143 7.744701 7.406842 18 H 5.203372 7.691751 8.390999 7.798692 8.110980 19 H 5.424327 8.405661 9.058089 8.713112 8.698785 11 12 13 14 15 11 C 0.000000 12 S 1.752585 0.000000 13 S 1.753920 2.974870 0.000000 14 C 2.630187 2.709314 1.822981 0.000000 15 C 2.634455 1.824646 2.702864 1.515835 0.000000 16 H 3.569800 3.687560 2.392910 1.091224 2.168774 17 H 3.033937 3.022644 2.411882 1.091166 2.165346 18 H 3.062878 2.414942 3.021183 2.167002 1.091217 19 H 3.561535 2.386702 3.680873 2.168553 1.091139 16 17 18 19 16 H 0.000000 17 H 1.780145 0.000000 18 H 2.440995 3.068696 0.000000 19 H 2.643468 2.438167 1.780190 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021980 0.4927383 0.3756957 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 891.9042815430 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 891.8956563149 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51510376 A.U. after 12 cycles Convg = 0.4335D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11646613D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000138116 -0.000111851 0.000030887 2 8 -0.000170509 -0.000029422 0.000134297 3 7 -0.000190230 0.000094194 -0.000048244 4 6 -0.000069284 0.000105155 -0.000022312 5 6 -0.000147753 0.000070072 0.000071980 6 8 -0.000340760 -0.000149549 0.000116197 7 6 0.000283580 -0.000140855 -0.000041523 8 1 -0.000518151 -0.000335547 -0.000046879 9 1 0.000350439 -0.000054888 -0.000185357 10 1 0.000259897 -0.000034631 0.000231661 11 6 -0.000047624 0.000260015 -0.000088072 12 16 -0.000066658 0.000200502 -0.000093053 13 16 0.000147671 0.000207635 -0.000150665 14 6 0.000107028 0.000036513 0.000006330 15 6 0.000041231 0.000037453 -0.000069587 16 1 0.000357889 -0.000011969 0.000210421 17 1 -0.000012633 -0.000117638 0.000009507 18 1 0.000179437 0.000047176 -0.000055703 19 1 -0.000025453 -0.000072366 -0.000009885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518151 RMS 0.000165722 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.598060 -0.062934 0.009574 2 8 0 2.531088 1.302803 0.001374 3 7 0 1.480984 -0.683210 0.005405 4 6 0 0.510582 0.326131 0.000994 5 6 0 1.175428 1.625577 -0.012085 6 8 0 0.775513 2.750925 -0.040973 7 6 0 3.960131 -0.657541 0.024000 8 1 0 4.714610 0.127187 0.004267 9 1 0 4.090161 -1.263303 0.922564 10 1 0 4.089321 -1.309537 -0.841628 11 6 0 -0.825695 0.120498 0.008786 12 16 0 -1.992988 1.427084 -0.023499 13 16 0 -1.484334 -1.503367 0.058440 14 6 0 -3.184166 -0.985998 -0.344948 15 6 0 -3.429717 0.354993 0.317933 16 1 0 -3.861226 -1.751471 0.037094 17 1 0 -3.289610 -0.918026 -1.428904 18 1 0 -3.549045 0.249192 1.397389 19 1 0 -4.309096 0.850997 -0.095783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367403 0.000000 3 N 1.277740 2.246549 0.000000 4 C 2.123443 2.244178 1.400167 0.000000 5 C 2.208035 1.393620 2.328984 1.459710 0.000000 6 O 3.352914 2.276158 3.506155 2.439585 1.194644 7 C 1.486271 2.426030 2.479349 3.587134 3.601180 8 H 2.125079 2.479889 3.333629 4.208735 3.843338 9 H 2.121509 3.140732 2.825862 4.023553 4.208903 10 H 2.121892 3.156432 2.813036 4.024028 4.218271 11 C 3.428665 3.558918 2.442688 1.352028 2.504035 12 S 4.826901 4.525852 4.064808 2.735061 3.174648 13 S 4.329339 4.899129 3.077106 2.707407 4.107262 14 C 5.866164 6.166254 4.688076 3.936054 5.092856 15 C 6.050111 6.043985 5.028969 3.953130 4.788597 16 H 6.676398 7.084599 5.448063 4.840499 6.064219 17 H 6.120871 6.392051 4.987078 4.246645 5.330465 18 H 6.309545 6.326688 5.301715 4.293764 5.118760 19 H 6.968154 6.855778 5.990747 4.849138 5.539583 6 7 8 9 10 6 O 0.000000 7 C 4.665152 0.000000 8 H 4.733131 1.088773 0.000000 9 H 5.294272 1.091454 1.779514 0.000000 10 H 5.301860 1.091376 1.780646 1.764798 0.000000 11 C 3.079852 4.848681 5.540311 5.188019 5.188987 12 S 3.068788 6.307737 6.832451 6.718476 6.719592 13 S 4.818276 5.509883 6.410036 5.646179 5.649188 14 C 5.453077 7.161353 7.984473 7.389136 7.297602 15 C 4.853171 7.464682 8.153549 7.715765 7.787887 16 H 6.463514 7.897498 8.779260 8.015418 8.011159 17 H 5.649140 7.398481 8.198414 7.753041 7.412611 18 H 5.198976 7.687398 8.381150 7.801960 8.110948 19 H 5.428257 8.406553 9.053242 8.720941 8.703884 11 12 13 14 15 11 C 0.000000 12 S 1.752365 0.000000 13 S 1.753057 2.975397 0.000000 14 C 2.629039 2.710203 1.822037 0.000000 15 C 2.632773 1.824869 2.702841 1.515903 0.000000 16 H 3.566443 3.687438 2.389901 1.091015 2.168469 17 H 3.035847 3.025878 2.411190 1.091192 2.166021 18 H 3.059643 2.414056 3.021138 2.166696 1.091172 19 H 3.560708 2.387772 3.680501 2.168433 1.091095 16 17 18 19 16 H 0.000000 17 H 1.780597 0.000000 18 H 2.439367 3.068817 0.000000 19 H 2.644066 2.438444 1.780283 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5020769 0.4931349 0.3758971 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0573611321 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0487359982 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51512583 A.U. after 11 cycles Convg = 0.6058D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11620990D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030297 0.000037882 0.000002147 2 8 -0.000025317 0.000023653 0.000090899 3 7 0.000007202 0.000028607 -0.000043713 4 6 -0.000023628 0.000037391 -0.000019487 5 6 -0.000038529 0.000059799 0.000057864 6 8 -0.000020131 -0.000040944 0.000116171 7 6 0.000023555 0.000036840 -0.000075206 8 1 0.000026113 -0.000125228 -0.000047695 9 1 -0.000028040 -0.000015461 0.000029381 10 1 -0.000112514 0.000007643 0.000079633 11 6 0.000015170 0.000023284 -0.000066209 12 16 0.000008031 -0.000002419 -0.000115109 13 16 0.000025501 0.000000008 -0.000089565 14 6 0.000007732 -0.000014480 -0.000004172 15 6 0.000039734 -0.000002128 -0.000025562 16 1 0.000053203 -0.000003904 0.000106289 17 1 -0.000082898 -0.000081676 0.000049901 18 1 0.000094649 0.000036983 -0.000037380 19 1 -0.000000129 -0.000005849 -0.000008185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125228 RMS 0.000052940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000053163 Magnitude of corrector gradient = 0.0003818073 Magnitude of analytic gradient = 0.0003996893 Magnitude of difference = 0.0002000002 Angle between gradients (degrees)= 29.5426 Pt 39 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.596419 -0.066600 0.009549 2 8 0 2.531399 1.299504 0.001807 3 7 0 1.478166 -0.684724 0.004586 4 6 0 0.509649 0.326884 0.000214 5 6 0 1.176702 1.624822 -0.012429 6 8 0 0.778609 2.750812 -0.041486 7 6 0 3.959934 -0.658507 0.024216 8 1 0 4.709330 0.130713 0.003950 9 1 0 4.094838 -1.262839 0.923023 10 1 0 4.093834 -1.309823 -0.841036 11 6 0 -0.826796 0.123062 0.008460 12 16 0 -1.994935 1.428999 -0.022660 13 16 0 -1.483701 -1.501138 0.058362 14 6 0 -3.183485 -0.985375 -0.344992 15 6 0 -3.430920 0.355130 0.318141 16 1 0 -3.858831 -1.752168 0.037148 17 1 0 -3.288885 -0.917333 -1.428915 18 1 0 -3.550126 0.248875 1.397540 19 1 0 -4.311200 0.849705 -0.095478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367673 0.000000 3 N 1.277728 2.246434 0.000000 4 C 2.123564 2.243538 1.400498 0.000000 5 C 2.208391 1.393283 2.329200 1.459371 0.000000 6 O 3.353334 2.276058 3.506338 2.439161 1.194644 7 C 1.486520 2.423844 2.481983 3.588319 3.600182 8 H 2.122112 2.471733 3.332470 4.204262 3.835635 9 H 2.123836 3.139838 2.832792 4.028942 4.210603 10 H 2.123995 3.155975 2.819139 4.029007 4.220000 11 C 3.428464 3.558304 2.442413 1.351923 2.503942 12 S 4.828911 4.528251 4.065833 2.736443 3.177693 13 S 4.325235 4.895694 3.072798 2.705271 4.105410 14 C 5.863202 6.164482 4.684399 3.934518 5.092638 15 C 6.049950 6.044927 5.027796 3.953474 4.790780 16 H 6.671743 7.081595 5.442797 4.838124 6.063260 17 H 6.117983 6.390386 4.983353 4.244920 5.330145 18 H 6.309204 6.327467 5.300533 4.294226 5.120952 19 H 6.968920 6.858057 5.990096 4.850060 5.542993 6 7 8 9 10 6 O 0.000000 7 C 4.663539 0.000000 8 H 4.724146 1.088520 0.000000 9 H 5.295002 1.091453 1.778843 0.000000 10 H 5.302713 1.091239 1.779883 1.764685 0.000000 11 C 3.079754 4.850142 5.536133 5.194191 5.194940 12 S 3.072473 6.310335 6.828867 6.725001 6.726366 13 S 4.817375 5.508571 6.404650 5.650179 5.652825 14 C 5.454301 7.160418 7.978969 7.393161 7.301418 15 C 4.856825 7.465826 8.149402 7.721446 7.793439 16 H 6.464430 7.894894 8.772670 8.017797 8.013225 17 H 5.650199 7.397564 8.192860 7.756955 7.416481 18 H 5.202733 7.688326 8.377033 7.807428 8.116089 19 H 5.433533 8.408370 9.049686 8.727065 8.709996 11 12 13 14 15 11 C 0.000000 12 S 1.752424 0.000000 13 S 1.752724 2.975504 0.000000 14 C 2.628221 2.710304 1.821530 0.000000 15 C 2.632721 1.825210 2.702753 1.515890 0.000000 16 H 3.565186 3.687480 2.388453 1.090914 2.168587 17 H 3.034856 3.026075 2.410707 1.091159 2.165996 18 H 3.059723 2.414184 3.020936 2.166614 1.091148 19 H 3.560883 2.388717 3.680337 2.168298 1.091137 16 17 18 19 16 H 0.000000 17 H 1.780766 0.000000 18 H 2.439290 3.068735 0.000000 19 H 2.644234 2.438362 1.780262 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5024291 0.4931128 0.3759071 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0748587475 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0662337209 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51511631 A.U. after 10 cycles Convg = 0.5711D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11612862D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092380 0.000173854 0.000002924 2 8 0.000023170 0.000136565 0.000071744 3 7 0.000133177 0.000056293 -0.000029195 4 6 0.000034996 -0.000011264 -0.000008176 5 6 -0.000022443 0.000045984 0.000066275 6 8 -0.000035594 0.000050693 0.000129011 7 6 -0.000071147 0.000063245 -0.000027228 8 1 0.000320020 -0.000110330 -0.000045831 9 1 -0.000238888 0.000004755 0.000062622 10 1 -0.000305604 -0.000032637 -0.000015608 11 6 0.000053149 -0.000112465 -0.000057438 12 16 0.000070852 -0.000100214 -0.000139012 13 16 -0.000018130 -0.000107197 -0.000074813 14 6 -0.000040838 -0.000050340 0.000005187 15 6 0.000063284 -0.000011016 -0.000020794 16 1 -0.000098453 0.000012308 0.000078803 17 1 -0.000124327 -0.000090319 0.000032560 18 1 0.000094380 0.000043257 -0.000021017 19 1 0.000070017 0.000038827 -0.000010014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320020 RMS 0.000096772 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000106175 Magnitude of corrector gradient = 0.0002584062 Magnitude of analytic gradient = 0.0007306128 Magnitude of difference = 0.0007254732 Angle between gradients (degrees)= 78.6582 Pt 39 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.598895 -0.063092 0.008193 2 8 0 2.531126 1.302248 -0.005000 3 7 0 1.482300 -0.684401 0.008277 4 6 0 0.510875 0.324153 0.002901 5 6 0 1.175429 1.624178 -0.015852 6 8 0 0.775828 2.749516 -0.047551 7 6 0 3.961281 -0.656242 0.024141 8 1 0 4.715872 0.128727 0.007183 9 1 0 4.088678 -1.263349 0.922334 10 1 0 4.091835 -1.306601 -0.842378 11 6 0 -0.825515 0.118202 0.013311 12 16 0 -1.992166 1.425747 -0.016753 13 16 0 -1.486744 -1.504991 0.063930 14 6 0 -3.184580 -0.984813 -0.345602 15 6 0 -3.430976 0.354740 0.319618 16 1 0 -3.864993 -1.750452 0.030245 17 1 0 -3.284655 -0.912990 -1.429749 18 1 0 -3.553896 0.246756 1.398459 19 1 0 -4.308594 0.852666 -0.095707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367084 0.000000 3 N 1.277815 2.246550 0.000000 4 C 2.123633 2.244582 1.400313 0.000000 5 C 2.207649 1.393439 2.329011 1.460154 0.000000 6 O 3.352230 2.275405 3.506281 2.440314 1.194600 7 C 1.485993 2.425257 2.479192 3.587049 3.600401 8 H 2.125649 2.480002 3.334241 4.209538 3.843389 9 H 2.120312 3.141369 2.822036 4.020721 4.207734 10 H 2.121003 3.153269 2.814324 4.024566 4.216401 11 C 3.429210 3.559402 2.443401 1.352206 2.504514 12 S 4.826501 4.524993 4.065128 2.734796 3.173804 13 S 4.332969 4.901899 3.080857 2.709238 4.109163 14 C 5.867140 6.165708 4.689909 3.935890 5.091684 15 C 6.052348 6.045644 5.031602 3.954672 4.789882 16 H 6.680533 7.087352 5.452567 4.842825 6.065979 17 H 6.116058 6.384395 4.984379 4.241351 5.322469 18 H 6.315511 6.333344 5.306875 4.298364 5.124849 19 H 6.968703 6.855081 5.992315 4.849364 5.538602 6 7 8 9 10 6 O 0.000000 7 C 4.663843 0.000000 8 H 4.732386 1.088977 0.000000 9 H 5.293272 1.091586 1.780097 0.000000 10 H 5.299031 1.091268 1.780826 1.765244 0.000000 11 C 3.080879 4.849051 5.541400 5.185007 5.190626 12 S 3.068404 6.307129 6.832320 6.714893 6.720301 13 S 4.820009 5.513885 6.414413 5.646289 5.655201 14 C 5.451502 7.162960 7.986336 7.388202 7.300449 15 C 4.854582 7.466917 8.155968 7.715353 7.791211 16 H 6.464749 7.902398 8.784252 8.018353 8.016832 17 H 5.640208 7.394816 8.195022 7.747328 7.410300 18 H 5.205887 7.692986 8.386813 7.804874 8.117356 19 H 5.426943 8.407259 9.054041 8.719410 8.705583 11 12 13 14 15 11 C 0.000000 12 S 1.752613 0.000000 13 S 1.753436 2.975094 0.000000 14 C 2.628811 2.709390 1.822347 0.000000 15 C 2.634046 1.824931 2.702594 1.515794 0.000000 16 H 3.567994 3.687537 2.391120 1.091067 2.168857 17 H 3.032020 3.022710 2.411229 1.091122 2.165371 18 H 3.062552 2.414921 3.020381 2.166773 1.091177 19 H 3.561343 2.387571 3.680607 2.168452 1.091164 16 17 18 19 16 H 0.000000 17 H 1.780370 0.000000 18 H 2.440826 3.068592 0.000000 19 H 2.643647 2.438372 1.780232 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5026555 0.4928376 0.3757872 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 891.9827375850 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 891.9741130329 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51511017 A.U. after 11 cycles Convg = 0.6314D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11653861D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062492 0.000023572 0.000045662 2 8 -0.000084245 0.000064906 0.000120915 3 7 -0.000045596 0.000082810 -0.000033636 4 6 0.000005043 0.000044620 -0.000020029 5 6 -0.000079046 0.000044610 0.000082513 6 8 -0.000224665 -0.000034896 0.000133953 7 6 0.000091268 -0.000063494 0.000037199 8 1 -0.000123045 -0.000207529 -0.000045933 9 1 0.000068824 -0.000018291 -0.000107881 10 1 0.000006935 -0.000083941 0.000048261 11 6 -0.000013371 0.000084254 -0.000086674 12 16 0.000007894 0.000082626 -0.000136427 13 16 0.000088359 0.000075678 -0.000126567 14 6 0.000041386 -0.000013442 0.000022815 15 6 0.000050066 0.000023031 -0.000059983 16 1 0.000157038 -0.000007580 0.000176796 17 1 -0.000071568 -0.000124718 -0.000012889 18 1 0.000157417 0.000060068 -0.000028561 19 1 0.000029797 -0.000032285 -0.000009534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224665 RMS 0.000085510 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000177222 Magnitude of corrector gradient = 0.0008841514 Magnitude of analytic gradient = 0.0006455830 Magnitude of difference = 0.0009912170 Angle between gradients (degrees)= 79.0938 Pt 39 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597381 -0.064826 0.009058 2 8 0 2.530711 1.301103 -0.001924 3 7 0 1.479971 -0.684548 0.007130 4 6 0 0.510080 0.325484 0.002056 5 6 0 1.175323 1.624382 -0.014214 6 8 0 0.775336 2.749678 -0.044929 7 6 0 3.960417 -0.657679 0.024107 8 1 0 4.712294 0.129399 0.006062 9 1 0 4.092035 -1.264124 0.922003 10 1 0 4.093318 -1.308091 -0.842053 11 6 0 -0.826283 0.120979 0.011195 12 16 0 -1.993391 1.427890 -0.019609 13 16 0 -1.484865 -1.502692 0.061317 14 6 0 -3.183495 -0.984896 -0.345383 15 6 0 -3.430604 0.355172 0.318664 16 1 0 -3.861027 -1.751181 0.033969 17 1 0 -3.286119 -0.915312 -1.429479 18 1 0 -3.551458 0.247991 1.397799 19 1 0 -4.309623 0.851270 -0.095768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367599 0.000000 3 N 1.277758 2.246541 0.000000 4 C 2.123491 2.243835 1.400314 0.000000 5 C 2.208215 1.393462 2.329040 1.459435 0.000000 6 O 3.353236 2.276303 3.506156 2.439115 1.194664 7 C 1.486461 2.425194 2.480649 3.587745 3.600836 8 H 2.123815 2.476340 3.333230 4.206788 3.839994 9 H 2.122681 3.141937 2.827681 4.025364 4.210366 10 H 2.123187 3.155226 2.817712 4.027490 4.218935 11 C 3.428703 3.558409 2.442888 1.351952 2.503456 12 S 4.827444 4.525913 4.065385 2.735533 3.174805 13 S 4.328386 4.897970 3.076126 2.706574 4.106202 14 C 5.864357 6.164082 4.686405 3.934502 5.090904 15 C 6.050526 6.044406 5.029098 3.953494 4.789183 16 H 6.674987 7.083222 5.446530 4.839436 6.063132 17 H 6.116232 6.386385 4.983244 4.242641 5.325175 18 H 6.311473 6.329380 5.302723 4.295370 5.121591 19 H 6.968280 6.855751 5.990720 4.849285 5.539764 6 7 8 9 10 6 O 0.000000 7 C 4.664717 0.000000 8 H 4.729493 1.088640 0.000000 9 H 5.295853 1.091474 1.779207 0.000000 10 H 5.301876 1.091298 1.780114 1.764604 0.000000 11 C 3.078700 4.849636 5.538586 5.190177 5.193530 12 S 3.068162 6.308672 6.830297 6.720565 6.723841 13 S 4.816892 5.510583 6.408709 5.647965 5.654208 14 C 5.450657 7.160940 7.981770 7.390371 7.300900 15 C 4.853431 7.465911 8.152024 7.718565 7.792504 16 H 6.462184 7.897520 8.777198 8.017296 8.014696 17 H 5.643098 7.395375 8.193096 7.751665 7.413194 18 H 5.202024 7.689963 8.380967 7.806143 8.116707 19 H 5.428015 8.407429 9.051324 8.723452 8.707996 11 12 13 14 15 11 C 0.000000 12 S 1.752457 0.000000 13 S 1.752869 2.975476 0.000000 14 C 2.628033 2.709984 1.821774 0.000000 15 C 2.632845 1.825030 2.702552 1.515852 0.000000 16 H 3.565834 3.687469 2.389276 1.090940 2.168649 17 H 3.033189 3.024810 2.410810 1.091164 2.165875 18 H 3.060291 2.414287 3.020246 2.166586 1.091158 19 H 3.560677 2.388141 3.680363 2.168405 1.091119 16 17 18 19 16 H 0.000000 17 H 1.780696 0.000000 18 H 2.439786 3.068743 0.000000 19 H 2.644017 2.438679 1.780310 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5025448 0.4931410 0.3759432 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0983445632 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0897200525 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51511603 A.U. after 11 cycles Convg = 0.4003D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11641659D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051942 0.000098855 0.000019531 2 8 0.000007798 0.000074266 0.000099065 3 7 0.000064523 0.000038602 -0.000034788 4 6 0.000017349 0.000011300 -0.000018900 5 6 -0.000007457 0.000051454 0.000070962 6 8 0.000021606 0.000016123 0.000132968 7 6 -0.000025434 0.000052764 -0.000027751 8 1 0.000160492 -0.000099450 -0.000046245 9 1 -0.000151966 0.000011171 0.000030400 10 1 -0.000222745 -0.000007570 -0.000000428 11 6 0.000030837 -0.000050098 -0.000073707 12 16 0.000042454 -0.000050190 -0.000152637 13 16 0.000007238 -0.000053959 -0.000086040 14 6 -0.000022261 -0.000039775 0.000012082 15 6 0.000045963 -0.000007809 -0.000029094 16 1 -0.000030038 -0.000003951 0.000107373 17 1 -0.000117563 -0.000099429 0.000030901 18 1 0.000096937 0.000051044 -0.000023944 19 1 0.000030325 0.000006650 -0.000009747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222745 RMS 0.000070176 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000038342 Magnitude of corrector gradient = 0.0004670862 Magnitude of analytic gradient = 0.0005298179 Magnitude of difference = 0.0002419431 Angle between gradients (degrees)= 27.1668 Pt 39 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597465 -0.065220 0.008885 2 8 0 2.531132 1.300571 -0.001574 3 7 0 1.479952 -0.684784 0.006389 4 6 0 0.510141 0.325477 0.001513 5 6 0 1.176000 1.624301 -0.014197 6 8 0 0.777051 2.749925 -0.044655 7 6 0 3.960627 -0.657454 0.024173 8 1 0 4.712117 0.130019 0.005473 9 1 0 4.092368 -1.263020 0.922646 10 1 0 4.093438 -1.308286 -0.841629 11 6 0 -0.826293 0.120898 0.010926 12 16 0 -1.993653 1.427683 -0.019334 13 16 0 -1.485149 -1.502788 0.061132 14 6 0 -3.183885 -0.984925 -0.345362 15 6 0 -3.431028 0.355012 0.318925 16 1 0 -3.861542 -1.751315 0.033632 17 1 0 -3.286554 -0.914964 -1.429414 18 1 0 -3.552139 0.247732 1.398026 19 1 0 -4.310045 0.851136 -0.095555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367441 0.000000 3 N 1.277772 2.246481 0.000000 4 C 2.123587 2.243930 1.400423 0.000000 5 C 2.208071 1.393321 2.329095 1.459643 0.000000 6 O 3.352882 2.275804 3.506266 2.439533 1.194620 7 C 1.486333 2.424455 2.480890 3.587830 3.600282 8 H 2.123649 2.475265 3.333286 4.206522 3.838931 9 H 2.122362 3.140644 2.828180 4.025439 4.209454 10 H 2.122857 3.154779 2.817481 4.027417 4.218549 11 C 3.428814 3.558664 2.442931 1.352034 2.504002 12 S 4.827828 4.526605 4.065601 2.735741 3.175750 13 S 4.328634 4.898293 3.076354 2.706897 4.106833 14 C 5.864756 6.164666 4.686704 3.934883 5.091790 15 C 6.051069 6.045176 5.029570 3.954040 4.790278 16 H 6.675500 7.083892 5.446998 4.840011 6.064148 17 H 6.116572 6.386924 4.983382 4.242775 5.325889 18 H 6.312312 6.330367 5.303601 4.296326 5.122950 19 H 6.968810 6.856568 5.991119 4.849735 5.540857 6 7 8 9 10 6 O 0.000000 7 C 4.663703 0.000000 8 H 4.727702 1.088669 0.000000 9 H 5.294406 1.091476 1.779285 0.000000 10 H 5.301195 1.091254 1.780187 1.764857 0.000000 11 C 3.079868 4.849806 5.538421 5.190346 5.193570 12 S 3.070141 6.308974 6.830220 6.720630 6.724164 13 S 4.818123 5.511120 6.408999 5.648751 5.654506 14 C 5.452389 7.161554 7.982045 7.391146 7.301389 15 C 4.855484 7.466494 8.152281 7.719066 7.793011 16 H 6.464042 7.898288 8.777690 8.018320 8.015239 17 H 5.644631 7.396004 8.193268 7.752537 7.413803 18 H 5.204247 7.690806 8.381587 7.806846 8.117395 19 H 5.430151 8.407985 9.051499 8.723929 8.708516 11 12 13 14 15 11 C 0.000000 12 S 1.752522 0.000000 13 S 1.752989 2.975351 0.000000 14 C 2.628312 2.709912 1.821846 0.000000 15 C 2.633308 1.825127 2.702650 1.515845 0.000000 16 H 3.566291 3.687525 2.389511 1.090967 2.168720 17 H 3.033228 3.024552 2.410876 1.091148 2.165733 18 H 3.061106 2.414554 3.020605 2.166669 1.091163 19 H 3.561055 2.388281 3.680428 2.168354 1.091149 16 17 18 19 16 H 0.000000 17 H 1.780617 0.000000 18 H 2.439977 3.068683 0.000000 19 H 2.643973 2.438406 1.780253 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5026298 0.4930028 0.3758687 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0471348426 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0385101736 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51511538 A.U. after 9 cycles Convg = 0.8057D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11636086D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034412 0.000113653 0.000014498 2 8 -0.000003720 0.000110403 0.000093770 3 7 0.000060883 0.000063313 -0.000030693 4 6 0.000021420 0.000009590 -0.000009748 5 6 -0.000038206 0.000037545 0.000076196 6 8 -0.000110931 0.000042780 0.000133712 7 6 -0.000029558 -0.000003889 -0.000013056 8 1 0.000145177 -0.000123162 -0.000045059 9 1 -0.000112441 -0.000016097 0.000009349 10 1 -0.000186218 -0.000051357 0.000006917 11 6 0.000030938 -0.000035684 -0.000069555 12 16 0.000039348 -0.000034426 -0.000145605 13 16 0.000025183 -0.000038266 -0.000095537 14 6 -0.000008811 -0.000036899 0.000011055 15 6 0.000062136 0.000002622 -0.000037510 16 1 -0.000000846 0.000002361 0.000120244 17 1 -0.000106862 -0.000106269 0.000016647 18 1 0.000123100 0.000053106 -0.000025304 19 1 0.000054998 0.000010677 -0.000010323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186218 RMS 0.000070508 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001693 Magnitude of corrector gradient = 0.0004982935 Magnitude of analytic gradient = 0.0005323208 Magnitude of difference = 0.0000885750 Angle between gradients (degrees)= 9.1073 Pt 39 Step number 6 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597963 -0.064396 0.008490 2 8 0 2.530845 1.301298 -0.003941 3 7 0 1.480859 -0.684740 0.007827 4 6 0 0.510356 0.324746 0.002553 5 6 0 1.175373 1.624059 -0.015359 6 8 0 0.775572 2.749370 -0.046793 7 6 0 3.960894 -0.657032 0.024163 8 1 0 4.713509 0.129508 0.006764 9 1 0 4.090896 -1.263707 0.922207 10 1 0 4.093418 -1.307297 -0.842108 11 6 0 -0.826041 0.119789 0.012576 12 16 0 -1.992914 1.427051 -0.017481 13 16 0 -1.485843 -1.503626 0.062978 14 6 0 -3.183896 -0.984638 -0.345587 15 6 0 -3.430964 0.354987 0.319285 16 1 0 -3.862844 -1.750802 0.031613 17 1 0 -3.284845 -0.913659 -1.429728 18 1 0 -3.553068 0.247125 1.398219 19 1 0 -4.309272 0.851963 -0.095677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367399 0.000000 3 N 1.277790 2.246544 0.000000 4 C 2.123574 2.244119 1.400345 0.000000 5 C 2.207988 1.393417 2.329037 1.459720 0.000000 6 O 3.352827 2.275903 3.506213 2.439585 1.194636 7 C 1.486286 2.425055 2.480244 3.587557 3.600565 8 H 2.124415 2.477343 3.333621 4.207687 3.840909 9 H 2.121809 3.141776 2.825523 4.023581 4.209334 10 H 2.122429 3.154192 2.816990 4.026829 4.217979 11 C 3.428956 3.558780 2.443169 1.352059 2.503850 12 S 4.827136 4.525527 4.065391 2.735295 3.174407 13 S 4.330337 4.899577 3.078138 2.707657 4.107386 14 C 5.865331 6.164454 4.687727 3.934868 5.090931 15 C 6.051482 6.045092 5.030312 3.954142 4.789662 16 H 6.677314 7.084902 5.449057 4.840829 6.064283 17 H 6.115321 6.384446 4.983062 4.241300 5.322969 18 H 6.313761 6.331771 5.304902 4.297130 5.123700 19 H 6.968533 6.855473 5.991476 4.849373 5.539306 6 7 8 9 10 6 O 0.000000 7 C 4.664214 0.000000 8 H 4.730106 1.088751 0.000000 9 H 5.294820 1.091529 1.779531 0.000000 10 H 5.300677 1.091253 1.780311 1.764855 0.000000 11 C 3.079511 4.849570 5.539562 5.188232 5.193085 12 S 3.068208 6.308167 6.830836 6.718328 6.723103 13 S 4.818093 5.512274 6.411104 5.647641 5.655606 14 C 5.450640 7.161848 7.983388 7.389707 7.301366 15 C 4.854073 7.466648 8.153585 7.717645 7.792839 16 H 6.463173 7.899827 8.780092 8.018254 8.016370 17 H 5.640680 7.394619 8.193008 7.749560 7.412086 18 H 5.204460 7.691889 8.383691 7.806368 8.118131 19 H 5.427539 8.407560 9.052238 8.722096 8.707741 11 12 13 14 15 11 C 0.000000 12 S 1.752550 0.000000 13 S 1.753099 2.975309 0.000000 14 C 2.628216 2.709674 1.821994 0.000000 15 C 2.633441 1.825025 2.702523 1.515814 0.000000 16 H 3.566742 3.687519 2.390024 1.090990 2.168784 17 H 3.032157 3.023648 2.410942 1.091142 2.165608 18 H 3.061519 2.414645 3.020169 2.166654 1.091166 19 H 3.560997 2.387960 3.680451 2.168416 1.091147 16 17 18 19 16 H 0.000000 17 H 1.780565 0.000000 18 H 2.440346 3.068656 0.000000 19 H 2.643839 2.438558 1.780280 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5026889 0.4929951 0.3758762 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0499091879 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0412848026 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51511274 A.U. after 10 cycles Convg = 0.8461D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11650416D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001696 0.000076085 0.000036260 2 8 -0.000027446 0.000078385 0.000110867 3 7 0.000027414 0.000061458 -0.000031634 4 6 0.000019030 0.000021294 -0.000019145 5 6 -0.000035369 0.000043359 0.000079256 6 8 -0.000087888 0.000007147 0.000136184 7 6 0.000007548 -0.000001548 0.000016740 8 1 0.000062606 -0.000134332 -0.000046069 9 1 -0.000073605 0.000001804 -0.000032761 10 1 -0.000138173 -0.000052568 -0.000000310 11 6 0.000013502 -0.000002164 -0.000081099 12 16 0.000031733 0.000000903 -0.000151796 13 16 0.000040894 -0.000004212 -0.000105075 14 6 0.000001082 -0.000034321 0.000018588 15 6 0.000049710 0.000007177 -0.000043616 16 1 0.000043949 -0.000003112 0.000139163 17 1 -0.000101571 -0.000115146 0.000008398 18 1 0.000127050 0.000058728 -0.000024737 19 1 0.000037839 -0.000008936 -0.000009216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151796 RMS 0.000064586 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000014754 Magnitude of corrector gradient = 0.0005087526 Magnitude of analytic gradient = 0.0004876103 Magnitude of difference = 0.0002575599 Angle between gradients (degrees)= 29.8656 Pt 39 Step number 7 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597230 -0.065524 0.008940 2 8 0 2.530917 1.300379 -0.002330 3 7 0 1.479649 -0.684950 0.007156 4 6 0 0.509991 0.325438 0.001996 5 6 0 1.175767 1.624132 -0.014627 6 8 0 0.776458 2.749640 -0.045622 7 6 0 3.960552 -0.657639 0.024158 8 1 0 4.711536 0.130290 0.006283 9 1 0 4.092664 -1.263909 0.922098 10 1 0 4.094284 -1.307734 -0.842084 11 6 0 -0.826436 0.121144 0.011501 12 16 0 -1.993707 1.427995 -0.018844 13 16 0 -1.485076 -1.502523 0.061839 14 6 0 -3.183555 -0.984732 -0.345414 15 6 0 -3.431052 0.355119 0.318908 16 1 0 -3.861192 -1.751252 0.033289 17 1 0 -3.285672 -0.914717 -1.429527 18 1 0 -3.552309 0.247690 1.397978 19 1 0 -4.310047 0.851154 -0.095699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367557 0.000000 3 N 1.277764 2.246505 0.000000 4 C 2.123551 2.243807 1.400409 0.000000 5 C 2.208177 1.393340 2.329093 1.459500 0.000000 6 O 3.353109 2.276040 3.506233 2.439269 1.194646 7 C 1.486431 2.424539 2.481111 3.587938 3.600417 8 H 2.123356 2.474729 3.333124 4.206077 3.838445 9 H 2.122806 3.141527 2.828456 4.025936 4.210287 10 H 2.123322 3.154608 2.818756 4.028260 4.218798 11 C 3.428753 3.558455 2.442915 1.351985 2.503692 12 S 4.827844 4.526453 4.065638 2.735795 3.175540 13 S 4.328163 4.897813 3.075875 2.706532 4.106325 14 C 5.864128 6.163978 4.686112 3.934402 5.091098 15 C 6.050885 6.044980 5.029306 3.953876 4.790034 16 H 6.674840 7.083274 5.446307 4.839510 6.063536 17 H 6.115461 6.385628 4.982482 4.241969 5.324672 18 H 6.312240 6.330455 5.303283 4.296172 5.122963 19 H 6.968625 6.856333 5.990891 4.849607 5.540598 6 7 8 9 10 6 O 0.000000 7 C 4.663997 0.000000 8 H 4.727424 1.088636 0.000000 9 H 5.295497 1.091473 1.779187 0.000000 10 H 5.301378 1.091276 1.780067 1.764727 0.000000 11 C 3.079208 4.849940 5.537983 5.190868 5.194592 12 S 3.069410 6.309114 6.829712 6.721283 6.724996 13 S 4.817362 5.510908 6.408367 5.648732 5.655464 14 C 5.451341 7.161134 7.981193 7.391069 7.301914 15 C 4.854869 7.466482 8.151689 7.719547 7.793822 16 H 6.463131 7.897832 8.776822 8.018187 8.015771 17 H 5.643014 7.395069 8.192004 7.751898 7.413724 18 H 5.204034 7.690909 8.381035 7.807497 8.118350 19 H 5.429484 8.407950 9.050912 8.724389 8.709229 11 12 13 14 15 11 C 0.000000 12 S 1.752513 0.000000 13 S 1.752894 2.975425 0.000000 14 C 2.627996 2.709915 1.821756 0.000000 15 C 2.633110 1.825130 2.702544 1.515843 0.000000 16 H 3.565962 3.687524 2.389269 1.090945 2.168732 17 H 3.032723 3.024483 2.410775 1.091161 2.165789 18 H 3.060836 2.414487 3.020260 2.166624 1.091164 19 H 3.560891 2.388322 3.680364 2.168368 1.091138 16 17 18 19 16 H 0.000000 17 H 1.780687 0.000000 18 H 2.439991 3.068724 0.000000 19 H 2.643979 2.438594 1.780283 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5026693 0.4930629 0.3759085 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0754276194 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0668030932 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51511318 A.U. after 10 cycles Convg = 0.7732D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11641845D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053539 0.000122427 0.000019359 2 8 0.000006863 0.000104707 0.000095798 3 7 0.000077100 0.000054337 -0.000031554 4 6 0.000022345 0.000005153 -0.000013403 5 6 -0.000023204 0.000044679 0.000075726 6 8 -0.000046172 0.000038460 0.000137408 7 6 -0.000033761 0.000028836 -0.000018815 8 1 0.000184704 -0.000116985 -0.000045781 9 1 -0.000160292 -0.000000841 0.000021414 10 1 -0.000228724 -0.000027442 -0.000003856 11 6 0.000037645 -0.000056666 -0.000071786 12 16 0.000048097 -0.000055868 -0.000155192 13 16 0.000011495 -0.000059095 -0.000090582 14 6 -0.000021882 -0.000042924 0.000012233 15 6 0.000058291 -0.000003821 -0.000032954 16 1 -0.000029756 0.000002582 0.000113005 17 1 -0.000118820 -0.000106025 0.000026592 18 1 0.000112460 0.000054238 -0.000026080 19 1 0.000050071 0.000014248 -0.000011531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228724 RMS 0.000075878 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000012066 Magnitude of corrector gradient = 0.0004734036 Magnitude of analytic gradient = 0.0005728657 Magnitude of difference = 0.0002176874 Angle between gradients (degrees)= 21.4290 Pt 39 Step number 8 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597674 -0.065170 0.008554 2 8 0 2.531085 1.300564 -0.003137 3 7 0 1.480294 -0.685006 0.007124 4 6 0 0.510214 0.325010 0.002016 5 6 0 1.175888 1.624004 -0.015088 6 8 0 0.776810 2.749569 -0.046227 7 6 0 3.960892 -0.657196 0.024193 8 1 0 4.712459 0.130282 0.006176 9 1 0 4.092017 -1.263119 0.922538 10 1 0 4.094078 -1.307676 -0.841814 11 6 0 -0.826241 0.120342 0.012039 12 16 0 -1.993414 1.427374 -0.017689 13 16 0 -1.485695 -1.503180 0.062433 14 6 0 -3.183955 -0.984639 -0.345537 15 6 0 -3.431270 0.354956 0.319323 16 1 0 -3.862427 -1.751049 0.031997 17 1 0 -3.285340 -0.913777 -1.429648 18 1 0 -3.553228 0.247139 1.398282 19 1 0 -4.309842 0.851572 -0.095535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367406 0.000000 3 N 1.277785 2.246498 0.000000 4 C 2.123623 2.244026 1.400434 0.000000 5 C 2.208018 1.393311 2.329095 1.459726 0.000000 6 O 3.352805 2.275732 3.506286 2.439649 1.194625 7 C 1.486305 2.424442 2.480813 3.587813 3.600231 8 H 2.123799 2.475487 3.333404 4.206756 3.839139 9 H 2.122147 3.140995 2.827241 4.024776 4.209326 10 H 2.122775 3.154242 2.817851 4.027630 4.218300 11 C 3.428938 3.558763 2.443095 1.352072 2.504047 12 S 4.827677 4.526299 4.065638 2.735643 3.175397 13 S 4.329512 4.898959 3.077265 2.707320 4.107227 14 C 5.864984 6.164502 4.687150 3.934826 5.091409 15 C 6.051549 6.045481 5.030154 3.954349 4.790430 16 H 6.676499 7.084531 5.448095 4.840548 6.064471 17 H 6.115423 6.385064 4.982762 4.241519 5.323895 18 H 6.313674 6.331868 5.304768 4.297346 5.124247 19 H 6.968861 6.856268 5.991434 4.849713 5.540429 6 7 8 9 10 6 O 0.000000 7 C 4.663623 0.000000 8 H 4.727868 1.088714 0.000000 9 H 5.294408 1.091494 1.779391 0.000000 10 H 5.300798 1.091252 1.780226 1.764916 0.000000 11 C 3.079935 4.849882 5.538711 5.189627 5.194020 12 S 3.069716 6.308799 6.830208 6.719765 6.724377 13 S 4.818362 5.512029 6.410029 5.648742 5.655949 14 C 5.451748 7.161897 7.982487 7.390896 7.302083 15 C 4.855485 7.466968 8.152843 7.718930 7.793809 16 H 6.464070 7.899424 8.778880 8.018997 8.016614 17 H 5.642253 7.395091 8.192462 7.751142 7.413266 18 H 5.205573 7.692070 8.382911 7.807495 8.118915 19 H 5.429443 8.408077 9.051658 8.723509 8.708913 11 12 13 14 15 11 C 0.000000 12 S 1.752572 0.000000 13 S 1.753067 2.975289 0.000000 14 C 2.628243 2.709738 1.821925 0.000000 15 C 2.633561 1.825127 2.702577 1.515823 0.000000 16 H 3.566641 3.687554 2.389816 1.090981 2.168804 17 H 3.032331 3.023853 2.410897 1.091145 2.165613 18 H 3.061733 2.414736 3.020397 2.166689 1.091169 19 H 3.561144 2.388189 3.680436 2.168361 1.091157 16 17 18 19 16 H 0.000000 17 H 1.780579 0.000000 18 H 2.440306 3.068660 0.000000 19 H 2.643876 2.438425 1.780250 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5027401 0.4929479 0.3758502 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0330163601 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0243919108 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51511218 A.U. after 9 cycles Convg = 0.8448D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11643727D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018962 0.000105286 0.000022330 2 8 -0.000020111 0.000106680 0.000102122 3 7 0.000048422 0.000068690 -0.000028651 4 6 0.000021918 0.000013711 -0.000010172 5 6 -0.000047048 0.000041167 0.000080693 6 8 -0.000129498 0.000025051 0.000138558 7 6 -0.000013766 -0.000007712 -0.000001628 8 1 0.000114268 -0.000140296 -0.000045059 9 1 -0.000097223 -0.000015954 -0.000011956 10 1 -0.000171227 -0.000056952 0.000005732 11 6 0.000024299 -0.000021261 -0.000074982 12 16 0.000040096 -0.000016121 -0.000151766 13 16 0.000036238 -0.000022536 -0.000104105 14 6 -0.000000811 -0.000035759 0.000013912 15 6 0.000062978 0.000006931 -0.000043890 16 1 0.000025568 0.000001797 0.000135339 17 1 -0.000104126 -0.000115104 0.000010835 18 1 0.000135853 0.000058192 -0.000026672 19 1 0.000055211 0.000004191 -0.000010644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171227 RMS 0.000071063 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000004366 Magnitude of corrector gradient = 0.0005989611 Magnitude of analytic gradient = 0.0005365146 Magnitude of difference = 0.0001701822 Angle between gradients (degrees)= 16.0533 Pt 39 Step number 9 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597416 -0.065430 0.008645 2 8 0 2.530905 1.300418 -0.003266 3 7 0 1.479944 -0.685079 0.007421 4 6 0 0.510065 0.325108 0.002211 5 6 0 1.175703 1.623948 -0.015144 6 8 0 0.776327 2.749425 -0.046454 7 6 0 3.960749 -0.657428 0.024189 8 1 0 4.711882 0.130415 0.006439 9 1 0 4.092421 -1.263622 0.922273 10 1 0 4.094546 -1.307616 -0.841959 11 6 0 -0.826375 0.120710 0.012140 12 16 0 -1.993521 1.427731 -0.017728 13 16 0 -1.485463 -1.502846 0.062517 14 6 0 -3.183660 -0.984545 -0.345563 15 6 0 -3.431197 0.355054 0.319215 16 1 0 -3.861851 -1.751073 0.032168 17 1 0 -3.285009 -0.913869 -1.429698 18 1 0 -3.552994 0.247226 1.398187 19 1 0 -4.309890 0.851471 -0.095595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367519 0.000000 3 N 1.277776 2.246516 0.000000 4 C 2.123581 2.243893 1.400417 0.000000 5 C 2.208129 1.393336 2.329093 1.459575 0.000000 6 O 3.353030 2.275968 3.506251 2.439380 1.194647 7 C 1.486398 2.424535 2.481016 3.587907 3.600375 8 H 2.123517 2.475007 3.333235 4.206327 3.838707 9 H 2.122597 3.141537 2.827845 4.025401 4.209994 10 H 2.123193 3.154397 2.818714 4.028265 4.218689 11 C 3.428849 3.558550 2.443035 1.352016 2.503754 12 S 4.827725 4.526240 4.065655 2.735711 3.175293 13 S 4.328853 4.898350 3.076591 2.706877 4.106662 14 C 5.864391 6.163966 4.686521 3.934430 5.090919 15 C 6.051235 6.045194 5.029751 3.954104 4.790137 16 H 6.675633 7.083797 5.447176 4.839946 6.063823 17 H 6.114868 6.384562 4.982211 4.241228 5.323479 18 H 6.313171 6.331439 5.304138 4.296890 5.123812 19 H 6.968677 6.856133 5.991141 4.849597 5.540300 6 7 8 9 10 6 O 0.000000 7 C 4.663923 0.000000 8 H 4.727643 1.088675 0.000000 9 H 5.295230 1.091496 1.779276 0.000000 10 H 5.301225 1.091265 1.780117 1.764782 0.000000 11 C 3.079323 4.849969 5.538268 5.190305 5.194715 12 S 3.069162 6.308959 6.829790 6.720541 6.725031 13 S 4.817611 5.511572 6.409194 5.648822 5.656208 14 C 5.451009 7.161445 7.981643 7.390984 7.302265 15 C 4.854893 7.466795 8.152179 7.719367 7.794203 16 H 6.463231 7.898683 8.777788 8.018749 8.016546 17 H 5.641590 7.394630 8.191659 7.751166 7.413387 18 H 5.204903 7.691723 8.382052 7.807787 8.119154 19 H 5.429019 8.408008 9.051117 8.724019 8.709378 11 12 13 14 15 11 C 0.000000 12 S 1.752548 0.000000 13 S 1.752960 2.975373 0.000000 14 C 2.627990 2.709794 1.821823 0.000000 15 C 2.633308 1.825124 2.702512 1.515827 0.000000 16 H 3.566243 3.687538 2.389510 1.090957 2.168785 17 H 3.032183 3.024019 2.410802 1.091154 2.165694 18 H 3.061305 2.414615 3.020174 2.166641 1.091166 19 H 3.560969 2.388244 3.680381 2.168372 1.091146 16 17 18 19 16 H 0.000000 17 H 1.780649 0.000000 18 H 2.440204 3.068696 0.000000 19 H 2.643917 2.438573 1.780278 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5027404 0.4930183 0.3758911 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0624177865 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0537934000 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51511153 A.U. after 8 cycles Convg = 0.8315D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11645694D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037706 0.000115019 0.000026538 2 8 -0.000007201 0.000102217 0.000102014 3 7 0.000066773 0.000060306 -0.000029530 4 6 0.000024553 0.000009152 -0.000013912 5 6 -0.000030086 0.000046156 0.000078937 6 8 -0.000065420 0.000025402 0.000140041 7 6 -0.000020205 0.000022004 -0.000005003 8 1 0.000155601 -0.000130492 -0.000046300 9 1 -0.000143494 0.000001244 0.000001178 10 1 -0.000211994 -0.000036741 -0.000006048 11 6 0.000031303 -0.000043955 -0.000075724 12 16 0.000048024 -0.000039289 -0.000158430 13 16 0.000020775 -0.000044855 -0.000097239 14 6 -0.000014939 -0.000042033 0.000014957 15 6 0.000058352 0.000000095 -0.000038048 16 1 -0.000007785 0.000002004 0.000124138 17 1 -0.000115130 -0.000112306 0.000019473 18 1 0.000122266 0.000057633 -0.000025971 19 1 0.000050901 0.000008440 -0.000011071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211994 RMS 0.000073883 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001496 Magnitude of corrector gradient = 0.0005097062 Magnitude of analytic gradient = 0.0005578065 Magnitude of difference = 0.0000881511 Angle between gradients (degrees)= 7.9441 Pt 39 Step number 10 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597329 -0.065743 0.008714 2 8 0 2.531086 1.300087 -0.002932 3 7 0 1.479739 -0.685175 0.007195 4 6 0 0.510032 0.325242 0.001999 5 6 0 1.176030 1.623955 -0.015061 6 8 0 0.777132 2.749590 -0.046288 7 6 0 3.960760 -0.657459 0.024202 8 1 0 4.711497 0.130757 0.006426 9 1 0 4.092741 -1.263549 0.922294 10 1 0 4.094768 -1.307501 -0.842016 11 6 0 -0.826440 0.120907 0.011919 12 16 0 -1.993756 1.427800 -0.017946 13 16 0 -1.485441 -1.502698 0.062405 14 6 0 -3.183741 -0.984605 -0.345479 15 6 0 -3.431376 0.355026 0.319206 16 1 0 -3.861788 -1.751200 0.032381 17 1 0 -3.285255 -0.914013 -1.429605 18 1 0 -3.553146 0.247305 1.398195 19 1 0 -4.310172 0.851272 -0.095609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367485 0.000000 3 N 1.277774 2.246486 0.000000 4 C 2.123612 2.243883 1.400465 0.000000 5 C 2.208107 1.393275 2.329123 1.459623 0.000000 6 O 3.352946 2.275807 3.506298 2.439495 1.194634 7 C 1.486375 2.424188 2.481234 3.587997 3.600154 8 H 2.123281 2.474189 3.333168 4.205966 3.837919 9 H 2.122646 3.141185 2.828375 4.025793 4.209931 10 H 2.123211 3.154153 2.819012 4.028467 4.218568 11 C 3.428854 3.558604 2.443000 1.352038 2.503950 12 S 4.827986 4.526669 4.065767 2.735870 3.175851 13 S 4.328595 4.898200 3.076310 2.706829 4.106749 14 C 5.864344 6.164122 4.686371 3.934513 5.091302 15 C 6.051342 6.045483 5.029753 3.954264 4.790627 16 H 6.675442 7.083816 5.446922 4.839974 6.064119 17 H 6.114992 6.384940 4.982161 4.241397 5.324029 18 H 6.313240 6.331618 5.304180 4.297074 5.124213 19 H 6.968886 6.856591 5.991186 4.849804 5.540933 6 7 8 9 10 6 O 0.000000 7 C 4.663522 0.000000 8 H 4.726552 1.088672 0.000000 9 H 5.294970 1.091483 1.779259 0.000000 10 H 5.300932 1.091260 1.780111 1.764859 0.000000 11 C 3.079741 4.850081 5.537948 5.190746 5.194982 12 S 3.070139 6.309227 6.829592 6.721076 6.725407 13 S 4.817988 5.511532 6.408849 5.649134 5.656395 14 C 5.451810 7.161535 7.981393 7.391363 7.302568 15 C 4.855828 7.466983 8.151963 7.719835 7.794567 16 H 6.463968 7.898645 8.777452 8.018996 8.016747 17 H 5.642565 7.394871 8.191567 7.751673 7.413828 18 H 5.205696 7.691894 8.381821 7.808249 8.119517 19 H 5.430166 8.408266 9.050970 8.724537 8.709790 11 12 13 14 15 11 C 0.000000 12 S 1.752567 0.000000 13 S 1.752976 2.975343 0.000000 14 C 2.628071 2.709804 1.821816 0.000000 15 C 2.633426 1.825176 2.702545 1.515830 0.000000 16 H 3.566307 3.687563 2.389494 1.090961 2.168804 17 H 3.032297 3.024044 2.410805 1.091154 2.165675 18 H 3.061481 2.414688 3.020307 2.166671 1.091169 19 H 3.561094 2.388346 3.680388 2.168347 1.091152 16 17 18 19 16 H 0.000000 17 H 1.780639 0.000000 18 H 2.440232 3.068693 0.000000 19 H 2.643916 2.438490 1.780257 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5027565 0.4929769 0.3758673 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0461188212 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0374943460 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51511109 A.U. after 9 cycles Convg = 0.5984D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11642830D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042079 0.000126436 0.000021900 2 8 -0.000007257 0.000119488 0.000097101 3 7 0.000071922 0.000066109 -0.000028367 4 6 0.000023695 0.000006587 -0.000009691 5 6 -0.000041593 0.000043236 0.000079861 6 8 -0.000106835 0.000035368 0.000140524 7 6 -0.000026476 0.000010162 -0.000008531 8 1 0.000168583 -0.000139579 -0.000045682 9 1 -0.000143684 -0.000010667 0.000003182 10 1 -0.000211910 -0.000046141 -0.000001388 11 6 0.000034809 -0.000045918 -0.000072571 12 16 0.000050436 -0.000042366 -0.000155467 13 16 0.000023083 -0.000047457 -0.000098476 14 6 -0.000012560 -0.000040840 0.000012656 15 6 0.000066432 0.000001950 -0.000039110 16 1 -0.000006946 0.000005156 0.000125336 17 1 -0.000113779 -0.000113084 0.000018862 18 1 0.000129675 0.000057406 -0.000027829 19 1 0.000060325 0.000014155 -0.000012309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211910 RMS 0.000077047 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000534 Magnitude of corrector gradient = 0.0005484050 Magnitude of analytic gradient = 0.0005816900 Magnitude of difference = 0.0000635489 Angle between gradients (degrees)= 5.4937 Pt 39 Step number 11 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597493 -0.065585 0.008508 2 8 0 2.531048 1.300210 -0.003579 3 7 0 1.480010 -0.685228 0.007390 4 6 0 0.510100 0.324987 0.002170 5 6 0 1.175919 1.623839 -0.015394 6 8 0 0.776875 2.749422 -0.046823 7 6 0 3.960899 -0.657299 0.024210 8 1 0 4.711855 0.130749 0.006488 9 1 0 4.092487 -1.263337 0.922410 10 1 0 4.094857 -1.307464 -0.841922 11 6 0 -0.826372 0.120546 0.012368 12 16 0 -1.993565 1.427581 -0.017170 13 16 0 -1.485714 -1.502972 0.062846 14 6 0 -3.183817 -0.984478 -0.345592 15 6 0 -3.431428 0.354985 0.319415 16 1 0 -3.862275 -1.751048 0.031608 17 1 0 -3.284814 -0.913431 -1.429732 18 1 0 -3.553568 0.246985 1.398335 19 1 0 -4.309992 0.851538 -0.095536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367464 0.000000 3 N 1.277783 2.246501 0.000000 4 C 2.123627 2.243952 1.400459 0.000000 5 C 2.208075 1.393287 2.329116 1.459671 0.000000 6 O 3.352905 2.275786 3.506303 2.439560 1.194638 7 C 1.486354 2.424271 2.481103 3.587949 3.600176 8 H 2.123459 2.474604 3.333263 4.206244 3.838312 9 H 2.122460 3.141230 2.827810 4.025308 4.209707 10 H 2.123110 3.154091 2.818854 4.028383 4.218517 11 C 3.428922 3.558669 2.443091 1.352057 2.503963 12 S 4.827837 4.526425 4.065745 2.735768 3.175555 13 S 4.329158 4.898634 3.076897 2.707100 4.106989 14 C 5.864580 6.164126 4.686729 3.934547 5.091134 15 C 6.051564 6.045568 5.030072 3.954389 4.790588 16 H 6.676071 7.084208 5.447621 4.840295 6.064279 17 H 6.114648 6.384228 4.982062 4.240919 5.323179 18 H 6.313863 6.332234 5.304776 4.297530 5.124686 19 H 6.968880 6.856353 5.991358 4.849752 5.540586 6 7 8 9 10 6 O 0.000000 7 C 4.663560 0.000000 8 H 4.726981 1.088701 0.000000 9 H 5.294802 1.091496 1.779328 0.000000 10 H 5.300897 1.091259 1.780153 1.764886 0.000000 11 C 3.079755 4.850066 5.538240 5.190229 5.194951 12 S 3.069769 6.309047 6.829714 6.720407 6.725293 13 S 4.818111 5.512009 6.409531 5.649124 5.656819 14 C 5.451454 7.161757 7.981812 7.391224 7.302723 15 C 4.855643 7.467152 8.152378 7.719577 7.794704 16 H 6.463907 7.899266 8.778241 8.019329 8.017218 17 H 5.641476 7.394586 8.191444 7.751102 7.413524 18 H 5.206093 7.692409 8.382599 7.808311 8.119943 19 H 5.429599 8.408244 9.051170 8.724137 8.709757 11 12 13 14 15 11 C 0.000000 12 S 1.752585 0.000000 13 S 1.753023 2.975308 0.000000 14 C 2.628072 2.709722 1.821870 0.000000 15 C 2.633545 1.825158 2.702525 1.515819 0.000000 16 H 3.566503 3.687566 2.389678 1.090970 2.168834 17 H 3.031946 3.023738 2.410832 1.091150 2.165615 18 H 3.061779 2.414761 3.020249 2.166680 1.091170 19 H 3.561124 2.388263 3.680401 2.168353 1.091157 16 17 18 19 16 H 0.000000 17 H 1.780612 0.000000 18 H 2.440365 3.068674 0.000000 19 H 2.643875 2.438480 1.780256 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5027974 0.4929529 0.3758587 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0392745795 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0306502187 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51511015 A.U. after 9 cycles Convg = 0.6521D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11645620D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029276 0.000118286 0.000024628 2 8 -0.000017941 0.000112426 0.000102202 3 7 0.000062174 0.000069146 -0.000027251 4 6 0.000025208 0.000010261 -0.000010087 5 6 -0.000044890 0.000046104 0.000081706 6 8 -0.000112186 0.000021725 0.000142153 7 6 -0.000015431 0.000008063 -0.000002780 8 1 0.000144092 -0.000147170 -0.000045504 9 1 -0.000128303 -0.000009539 -0.000008480 10 1 -0.000200333 -0.000048654 -0.000000134 11 6 0.000029244 -0.000035931 -0.000075626 12 16 0.000049078 -0.000028320 -0.000158002 13 16 0.000029659 -0.000035737 -0.000103005 14 6 -0.000007302 -0.000039899 0.000014484 15 6 0.000064557 0.000004312 -0.000042885 16 1 0.000009625 0.000003793 0.000133042 17 1 -0.000110644 -0.000117013 0.000014407 18 1 0.000135355 0.000059544 -0.000027362 19 1 0.000058762 0.000008603 -0.000011506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200333 RMS 0.000075395 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001074 Magnitude of corrector gradient = 0.0005765347 Magnitude of analytic gradient = 0.0005692235 Magnitude of difference = 0.0000649096 Angle between gradients (degrees)= 6.4541 Pt 39 Step number 12 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597292 -0.065882 0.008612 2 8 0 2.531034 1.299971 -0.003364 3 7 0 1.479693 -0.685301 0.007376 4 6 0 0.509996 0.325135 0.002135 5 6 0 1.175979 1.623830 -0.015308 6 8 0 0.777007 2.749443 -0.046732 7 6 0 3.960805 -0.657457 0.024212 8 1 0 4.711327 0.130967 0.006481 9 1 0 4.092918 -1.263486 0.922331 10 1 0 4.095144 -1.307499 -0.841963 11 6 0 -0.826481 0.120881 0.012231 12 16 0 -1.993751 1.427834 -0.017394 13 16 0 -1.485536 -1.502691 0.062712 14 6 0 -3.183688 -0.984468 -0.345572 15 6 0 -3.431452 0.355025 0.319333 16 1 0 -3.861865 -1.751140 0.031890 17 1 0 -3.284839 -0.913606 -1.429715 18 1 0 -3.553417 0.247087 1.398279 19 1 0 -4.310167 0.851359 -0.095546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367512 0.000000 3 N 1.277775 2.246495 0.000000 4 C 2.123615 2.243865 1.400471 0.000000 5 C 2.208128 1.393270 2.329129 1.459604 0.000000 6 O 3.352992 2.275843 3.506303 2.439457 1.194643 7 C 1.486396 2.424156 2.481326 3.588044 3.600151 8 H 2.123182 2.473933 3.333131 4.205818 3.837682 9 H 2.122742 3.141290 2.828496 4.025892 4.210023 10 H 2.123358 3.154138 2.819414 4.028806 4.218717 11 C 3.428865 3.558568 2.443029 1.352033 2.503889 12 S 4.827996 4.526613 4.065804 2.735887 3.175785 13 S 4.328606 4.898175 3.076324 2.706801 4.106688 14 C 5.864212 6.163913 4.686277 3.934370 5.091070 15 C 6.051402 6.045519 5.029804 3.954304 4.790644 16 H 6.675428 7.083762 5.446912 4.839935 6.064035 17 H 6.114482 6.384261 4.981779 4.240926 5.323348 18 H 6.313505 6.331960 5.304352 4.297283 5.124533 19 H 6.968872 6.856515 5.991193 4.849787 5.540844 6 7 8 9 10 6 O 0.000000 7 C 4.663537 0.000000 8 H 4.726322 1.088674 0.000000 9 H 5.295087 1.091487 1.779245 0.000000 10 H 5.301057 1.091265 1.780092 1.764845 0.000000 11 C 3.079609 4.850161 5.537821 5.190881 5.195413 12 S 3.069953 6.309272 6.829386 6.721148 6.725816 13 S 4.817855 5.511673 6.408832 5.649364 5.656901 14 C 5.451469 7.161527 7.981191 7.391511 7.302887 15 C 4.855757 7.467106 8.151867 7.720060 7.795014 16 H 6.463789 7.898757 8.777391 8.019306 8.017133 17 H 5.641735 7.394517 8.191000 7.751506 7.413822 18 H 5.205999 7.692191 8.381920 7.808636 8.120093 19 H 5.429959 8.408321 9.050787 8.724706 8.710170 11 12 13 14 15 11 C 0.000000 12 S 1.752576 0.000000 13 S 1.752966 2.975345 0.000000 14 C 2.627973 2.709770 1.821805 0.000000 15 C 2.633440 1.825182 2.702508 1.515825 0.000000 16 H 3.566287 3.687568 2.389480 1.090957 2.168826 17 H 3.031979 3.023889 2.410778 1.091155 2.165661 18 H 3.061574 2.414716 3.020198 2.166666 1.091170 19 H 3.561079 2.388350 3.680372 2.168347 1.091152 16 17 18 19 16 H 0.000000 17 H 1.780649 0.000000 18 H 2.440301 3.068696 0.000000 19 H 2.643902 2.438525 1.780261 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5027987 0.4929766 0.3758717 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0491682232 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0405438356 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51510975 A.U. after 8 cycles Convg = 0.7832D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11644663D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043783 0.000129801 0.000023508 2 8 -0.000008957 0.000118755 0.000099348 3 7 0.000075715 0.000066681 -0.000027527 4 6 0.000025569 0.000006192 -0.000009973 5 6 -0.000040074 0.000046716 0.000080959 6 8 -0.000095823 0.000029071 0.000142892 7 6 -0.000023170 0.000018531 -0.000009578 8 1 0.000175061 -0.000144821 -0.000046028 9 1 -0.000154382 -0.000006689 0.000002707 10 1 -0.000224290 -0.000040650 -0.000002787 11 6 0.000035547 -0.000050160 -0.000074072 12 16 0.000053902 -0.000044382 -0.000159813 13 16 0.000021169 -0.000050847 -0.000099139 14 6 -0.000014139 -0.000042380 0.000013670 15 6 0.000066136 0.000001077 -0.000039731 16 1 -0.000010583 0.000005139 0.000126486 17 1 -0.000116420 -0.000115124 0.000019509 18 1 0.000130403 0.000058736 -0.000027926 19 1 0.000060553 0.000014353 -0.000012507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224290 RMS 0.000078998 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000860 Magnitude of corrector gradient = 0.0005566911 Magnitude of analytic gradient = 0.0005964212 Magnitude of difference = 0.0000739929 Angle between gradients (degrees)= 6.2099 Pt 39 Step number 13 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.05776 NET REACTION COORDINATE UP TO THIS POINT = 3.78216 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 13 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.601625 -0.053285 0.010004 2 8 0 2.529436 1.311783 0.003507 3 7 0 1.487348 -0.678764 0.005452 4 6 0 0.512540 0.325100 0.001746 5 6 0 1.171123 1.627909 -0.009148 6 8 0 0.765103 2.751085 -0.035665 7 6 0 3.959953 -0.655780 0.023568 8 1 0 4.728140 0.116083 0.003130 9 1 0 4.078978 -1.264307 0.921988 10 1 0 4.076372 -1.311178 -0.841475 11 6 0 -0.823159 0.115670 0.006964 12 16 0 -1.988265 1.423651 -0.029197 13 16 0 -1.484204 -1.507659 0.055129 14 6 0 -3.185020 -0.987828 -0.344580 15 6 0 -3.425567 0.355153 0.316216 16 1 0 -3.863798 -1.750069 0.041328 17 1 0 -3.293880 -0.922522 -1.428366 18 1 0 -3.542834 0.251432 1.396082 19 1 0 -4.303891 0.853527 -0.096684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.366991 0.000000 3 N 1.277832 2.246826 0.000000 4 C 2.123092 2.245310 1.399288 0.000000 5 C 2.207514 1.394672 2.328294 1.459851 0.000000 6 O 3.352520 2.277279 3.505309 2.439384 1.194604 7 C 1.486015 2.432711 2.472778 3.584308 3.604703 8 H 2.133261 2.502798 3.336843 4.220780 3.864989 9 H 2.116804 3.143394 2.810595 4.011551 4.205657 10 H 2.117118 3.160210 2.796475 4.011150 4.215622 11 C 3.428950 3.559578 2.443271 1.352028 2.502857 12 S 4.821822 4.519205 4.062172 2.731629 3.166048 13 S 4.337192 4.905224 3.085394 2.710874 4.109341 14 C 5.872338 6.169634 4.695644 3.938993 5.092208 15 C 6.048771 6.039453 5.030139 3.950757 4.780726 16 H 6.684441 7.088710 5.457449 4.843575 6.063310 17 H 6.130372 6.399484 4.997539 4.253306 5.334336 18 H 6.306222 6.319500 5.301118 4.289016 5.107911 19 H 6.965618 6.849409 5.991394 4.846331 5.530200 6 7 8 9 10 6 O 0.000000 7 C 4.670900 0.000000 8 H 4.759244 1.089175 0.000000 9 H 5.293604 1.091618 1.780783 0.000000 10 H 5.302434 1.091512 1.781919 1.764087 0.000000 11 C 3.077305 4.844954 5.551301 5.174220 5.173118 12 S 3.056658 6.301438 6.842578 6.703828 6.702157 13 S 4.817108 5.510494 6.421251 5.635571 5.635823 14 C 5.447786 7.162153 7.997351 7.378774 7.285552 15 C 4.840044 7.460130 8.163218 7.701157 7.771486 16 H 6.457015 7.899929 8.792348 8.006199 8.001141 17 H 5.648924 7.402524 8.214663 7.745968 7.403790 18 H 5.182325 7.681058 8.388543 7.785515 8.093251 19 H 5.412869 8.401404 9.062636 8.706056 8.687316 11 12 13 14 15 11 C 0.000000 12 S 1.752025 0.000000 13 S 1.753424 2.975528 0.000000 14 C 2.630528 2.710520 1.822846 0.000000 15 C 2.631638 1.823962 2.703170 1.515953 0.000000 16 H 3.567583 3.687153 2.391949 1.091181 2.167849 17 H 3.040144 3.027677 2.412068 1.091195 2.166417 18 H 3.056912 2.412924 3.021674 2.166496 1.091156 19 H 3.559588 2.385732 3.680881 2.168851 1.091016 16 17 18 19 16 H 0.000000 17 H 1.780349 0.000000 18 H 2.438111 3.068820 0.000000 19 H 2.644134 2.438821 1.780472 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5010418 0.4935439 0.3760512 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.1507007674 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.1420755978 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51510465 A.U. after 12 cycles Convg = 0.4271D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11623559D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 1.92D-10 1.67D-07 XBig12= 1.74D-01 1.46D-01. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 1.92D-10 1.67D-07 XBig12= 3.37D-02 5.21D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 1.92D-10 1.67D-07 XBig12= 5.54D-04 6.16D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 1.92D-10 1.67D-07 XBig12= 1.15D-05 7.48D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 1.92D-10 1.67D-07 XBig12= 1.21D-07 5.36D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 35 vectors produced by pass 5 Test12= 1.92D-10 1.67D-07 XBig12= 1.06D-09 4.68D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 6 Test12= 1.92D-10 1.67D-07 XBig12= 7.29D-12 3.20D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 309 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120109 -0.000289340 0.000017917 2 8 0.000003540 -0.000266947 0.000129999 3 7 -0.000231500 -0.000037329 -0.000078912 4 6 -0.000085712 0.000107157 -0.000065473 5 6 0.000064341 0.000018303 0.000031982 6 8 0.000223564 -0.000060744 0.000058193 7 6 0.000186006 -0.000089851 -0.000048022 8 1 -0.000657156 0.000028201 -0.000046355 9 1 0.000382386 0.000062302 -0.000043816 10 1 0.000289090 0.000079879 0.000148509 11 6 -0.000066660 0.000258699 -0.000085301 12 16 -0.000192059 0.000125590 -0.000056135 13 16 0.000071100 0.000211913 -0.000085245 14 6 0.000051926 0.000021597 0.000002113 15 6 -0.000068588 0.000006352 -0.000022699 16 1 0.000281697 -0.000042048 0.000105057 17 1 -0.000002581 -0.000032683 0.000058474 18 1 0.000026962 0.000023778 -0.000036234 19 1 -0.000156247 -0.000124830 0.000015948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657156 RMS 0.000157666 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.598733 -0.059714 0.010452 2 8 0 2.531348 1.305890 0.009160 3 7 0 1.481957 -0.680498 0.000580 4 6 0 0.511088 0.328080 -0.001983 5 6 0 1.175109 1.628014 -0.007117 6 8 0 0.774536 2.753180 -0.031347 7 6 0 3.959107 -0.657980 0.024046 8 1 0 4.718328 0.122032 -0.000812 9 1 0 4.087834 -1.261095 0.924716 10 1 0 4.081450 -1.314586 -0.838990 11 6 0 -0.824959 0.121152 0.002713 12 16 0 -1.992815 1.426786 -0.032453 13 16 0 -1.482168 -1.503333 0.050992 14 6 0 -3.184643 -0.987996 -0.344088 15 6 0 -3.427642 0.354922 0.315994 16 1 0 -3.858927 -1.752354 0.045176 17 1 0 -3.297119 -0.924247 -1.427553 18 1 0 -3.542598 0.251949 1.396148 19 1 0 -4.308619 0.849799 -0.095633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367266 0.000000 3 N 1.277756 2.246560 0.000000 4 C 2.123393 2.244479 1.399937 0.000000 5 C 2.208039 1.394063 2.328829 1.459719 0.000000 6 O 3.352881 2.276549 3.505939 2.439544 1.194589 7 C 1.486178 2.428065 2.477364 3.586339 3.602414 8 H 2.127402 2.486866 3.334390 4.212282 3.849990 9 H 2.120523 3.138519 2.825193 4.022109 4.207045 10 H 2.120072 3.160549 2.804338 4.018260 4.218735 11 C 3.428474 3.559275 2.442234 1.351985 2.504197 12 S 4.826369 4.525969 4.063961 2.734523 3.174410 13 S 4.328907 4.899163 3.076627 2.707389 4.107291 14 C 5.868121 6.169218 4.689404 3.937959 5.095537 15 C 6.048345 6.042189 5.027499 3.951636 4.786490 16 H 6.675898 7.084474 5.447560 4.840193 6.063922 17 H 6.129955 6.403803 4.993851 4.254764 5.341582 18 H 6.303430 6.318809 5.297473 4.288699 5.110721 19 H 6.967782 6.855958 5.990145 4.848767 5.539380 6 7 8 9 10 6 O 0.000000 7 C 4.666966 0.000000 8 H 4.741030 1.088784 0.000000 9 H 5.292107 1.091570 1.779653 0.000000 10 H 5.304214 1.091298 1.781018 1.764529 0.000000 11 C 3.080116 4.847142 5.543288 5.186157 5.180989 12 S 3.068803 6.306728 6.836872 6.716783 6.712847 13 S 4.818444 5.506617 6.410199 5.643315 5.637512 14 C 5.456125 7.160838 7.987925 7.387379 7.290247 15 C 4.850834 7.461586 8.155454 7.711319 7.778670 16 H 6.463333 7.894287 8.779792 8.010365 8.001436 17 H 5.661381 7.404786 8.208391 7.757846 7.412290 18 H 5.189561 7.680248 8.379216 7.793269 8.097899 19 H 5.428210 8.404940 9.056733 8.717650 8.696574 11 12 13 14 15 11 C 0.000000 12 S 1.752086 0.000000 13 S 1.753056 2.975453 0.000000 14 C 2.630321 2.710856 1.822109 0.000000 15 C 2.631873 1.824565 2.703370 1.515977 0.000000 16 H 3.566061 3.687185 2.389776 1.091068 2.167940 17 H 3.041397 3.029005 2.411531 1.091152 2.166396 18 H 3.056850 2.413083 3.022553 2.166567 1.091123 19 H 3.560406 2.387437 3.680700 2.168534 1.091082 16 17 18 19 16 H 0.000000 17 H 1.780539 0.000000 18 H 2.437708 3.068711 0.000000 19 H 2.644475 2.438111 1.780344 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5011524 0.4933361 0.3759250 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0674169548 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0587908409 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51513972 A.U. after 12 cycles Convg = 0.3811D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11567111D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045303 -0.000042553 0.000001562 2 8 -0.000029548 -0.000045571 0.000071317 3 7 -0.000034735 0.000023790 -0.000052955 4 6 -0.000000554 0.000047555 -0.000033803 5 6 -0.000002216 0.000026138 0.000033768 6 8 0.000060185 -0.000027020 0.000071032 7 6 0.000030590 -0.000024103 -0.000020427 8 1 -0.000124737 -0.000028390 -0.000050884 9 1 0.000078041 0.000039676 0.000013528 10 1 0.000014452 -0.000015680 0.000074414 11 6 0.000001250 0.000053589 -0.000052427 12 16 -0.000027931 0.000032653 -0.000057342 13 16 0.000033062 0.000026748 -0.000067608 14 6 -0.000000724 -0.000012280 -0.000005838 15 6 0.000011693 0.000005897 -0.000009300 16 1 0.000079554 -0.000005369 0.000057113 17 1 -0.000050658 -0.000040973 0.000032617 18 1 0.000033189 0.000016438 -0.000015355 19 1 -0.000025611 -0.000030545 0.000010586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124737 RMS 0.000042230 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000016757 Magnitude of corrector gradient = 0.0001694137 Magnitude of analytic gradient = 0.0003188308 Magnitude of difference = 0.0002471576 Angle between gradients (degrees)= 50.1191 Pt 40 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597292 -0.063507 0.010191 2 8 0 2.531825 1.302335 0.008095 3 7 0 1.479462 -0.682308 0.000544 4 6 0 0.510304 0.328370 -0.002311 5 6 0 1.176648 1.626969 -0.008406 6 8 0 0.778405 2.752927 -0.033572 7 6 0 3.959168 -0.658597 0.024336 8 1 0 4.712953 0.126317 -0.000193 9 1 0 4.092129 -1.260561 0.925099 10 1 0 4.086642 -1.313825 -0.838798 11 6 0 -0.825936 0.122952 0.003434 12 16 0 -1.994511 1.428145 -0.030154 13 16 0 -1.482211 -1.501728 0.052234 14 6 0 -3.184255 -0.987219 -0.344240 15 6 0 -3.429150 0.354934 0.316643 16 1 0 -3.857830 -1.752811 0.043537 17 1 0 -3.295438 -0.922445 -1.427730 18 1 0 -3.544987 0.251120 1.396611 19 1 0 -4.310509 0.848931 -0.095321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367412 0.000000 3 N 1.277713 2.246404 0.000000 4 C 2.123498 2.243939 1.400266 0.000000 5 C 2.208231 1.393615 2.329063 1.459592 0.000000 6 O 3.352994 2.276056 3.506206 2.439535 1.194576 7 C 1.486283 2.425454 2.479933 3.587405 3.601014 8 H 2.124186 2.477985 3.333068 4.207504 3.841547 9 H 2.122388 3.137496 2.831114 4.026694 4.208241 10 H 2.121849 3.158952 2.810819 4.023271 4.219702 11 C 3.428309 3.558866 2.441989 1.351950 2.504506 12 S 4.828179 4.528246 4.064904 2.735759 3.177460 13 S 4.325805 4.896652 3.073374 2.705984 4.106331 14 C 5.865590 6.167639 4.686374 3.936681 5.095511 15 C 6.048720 6.043674 5.026953 3.952434 4.789270 16 H 6.672591 7.082575 5.443759 4.838803 6.063958 17 H 6.126146 6.400644 4.989720 4.252062 5.339808 18 H 6.304661 6.321446 5.297677 4.290494 5.114770 19 H 6.968600 6.858119 5.989795 4.849729 5.542724 6 7 8 9 10 6 O 0.000000 7 C 4.664665 0.000000 8 H 4.730842 1.088524 0.000000 9 H 5.292249 1.091519 1.779050 0.000000 10 H 5.303894 1.091134 1.780317 1.764710 0.000000 11 C 3.080917 4.848554 5.538892 5.191429 5.187206 12 S 3.073129 6.309022 6.832696 6.722264 6.719578 13 S 4.818697 5.506383 6.405727 5.647417 5.642816 14 C 5.457828 7.160469 7.982745 7.391326 7.295012 15 C 4.855568 7.463238 8.151472 7.716844 7.785046 16 H 6.465470 7.893233 8.774473 8.013820 8.005365 17 H 5.661117 7.403203 8.201957 7.760559 7.415870 18 H 5.195785 7.682647 8.376170 7.799555 8.104806 19 H 5.433789 8.406813 9.052850 8.723276 8.703012 11 12 13 14 15 11 C 0.000000 12 S 1.752206 0.000000 13 S 1.752901 2.975465 0.000000 14 C 2.629643 2.710742 1.821774 0.000000 15 C 2.632231 1.824894 2.703271 1.515954 0.000000 16 H 3.565456 3.687258 2.388867 1.090965 2.168166 17 H 3.039659 3.028350 2.411152 1.091105 2.166199 18 H 3.057876 2.413508 3.022395 2.166604 1.091113 19 H 3.560765 2.388217 3.680576 2.168377 1.091119 16 17 18 19 16 H 0.000000 17 H 1.780567 0.000000 18 H 2.438118 3.068621 0.000000 19 H 2.644478 2.437921 1.780242 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5016060 0.4932084 0.3758857 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0515684769 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0429424517 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51513617 A.U. after 10 cycles Convg = 0.6416D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11568774D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028859 0.000088869 0.000009128 2 8 0.000008211 0.000076880 0.000060864 3 7 0.000059944 0.000033224 -0.000037610 4 6 0.000018970 0.000001401 -0.000019813 5 6 -0.000012310 0.000016192 0.000045992 6 8 -0.000056765 0.000046885 0.000089826 7 6 -0.000071982 0.000005295 0.000018640 8 1 0.000184213 -0.000029648 -0.000053098 9 1 -0.000090662 0.000013112 0.000037481 10 1 -0.000134685 -0.000091349 -0.000009891 11 6 0.000017194 -0.000040970 -0.000047930 12 16 0.000031225 -0.000031598 -0.000080429 13 16 0.000007070 -0.000037360 -0.000067372 14 6 -0.000011154 -0.000022770 0.000006843 15 6 0.000034731 -0.000001989 -0.000013990 16 1 -0.000032940 -0.000003395 0.000065505 17 1 -0.000080040 -0.000057755 0.000000471 18 1 0.000063556 0.000023153 -0.000004814 19 1 0.000036565 0.000011822 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184213 RMS 0.000053467 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000064108 Magnitude of corrector gradient = 0.0002001208 Magnitude of analytic gradient = 0.0004036681 Magnitude of difference = 0.0004072264 Angle between gradients (degrees)= 76.7018 Pt 40 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.600017 -0.057262 0.009871 2 8 0 2.529997 1.308101 0.002923 3 7 0 1.484537 -0.680495 0.005358 4 6 0 0.511637 0.325716 0.001461 5 6 0 1.172742 1.627030 -0.010070 6 8 0 0.769077 2.751032 -0.037330 7 6 0 3.959839 -0.656664 0.023723 8 1 0 4.722412 0.120361 0.003700 9 1 0 4.083626 -1.264377 0.922035 10 1 0 4.081455 -1.310405 -0.841586 11 6 0 -0.824255 0.117959 0.007460 12 16 0 -1.990295 1.425265 -0.027595 13 16 0 -1.483964 -1.505668 0.056160 14 6 0 -3.184448 -0.987131 -0.344626 15 6 0 -3.427088 0.355193 0.316652 16 1 0 -3.862091 -1.750688 0.040324 17 1 0 -3.292347 -0.921177 -1.428388 18 1 0 -3.544797 0.250852 1.396375 19 1 0 -4.306053 0.852356 -0.096446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367175 0.000000 3 N 1.277785 2.246665 0.000000 4 C 2.123223 2.244740 1.399646 0.000000 5 C 2.207794 1.394282 2.328546 1.459662 0.000000 6 O 3.352774 2.276952 3.505579 2.439250 1.194600 7 C 1.486132 2.430058 2.475485 3.585479 3.603375 8 H 2.129823 2.493474 3.335447 4.215780 3.856215 9 H 2.119024 3.142638 2.817175 4.016834 4.207410 10 H 2.118963 3.158606 2.803227 4.016369 4.216700 11 C 3.428753 3.559137 2.442959 1.351964 2.503118 12 S 4.823926 4.521913 4.063222 2.733042 3.169515 13 S 4.333465 4.902245 3.081475 2.709129 4.108074 14 C 5.869443 6.167962 4.692114 3.937561 5.092236 15 C 6.048986 6.040970 5.029276 3.951427 4.783593 16 H 6.680379 7.086351 5.452795 4.841742 6.063091 17 H 6.126573 6.396719 4.993213 4.250824 5.333105 18 H 6.306828 6.321598 5.300617 4.290228 5.111471 19 H 6.966529 6.851945 5.990904 4.847379 5.533966 6 7 8 9 10 6 O 0.000000 7 C 4.668735 0.000000 8 H 4.748786 1.088892 0.000000 9 H 5.294348 1.091605 1.780136 0.000000 10 H 5.302259 1.091297 1.781131 1.764223 0.000000 11 C 3.077952 4.846427 5.546668 5.180211 5.179487 12 S 3.061354 6.304059 6.838435 6.710327 6.709145 13 S 4.817098 5.509705 6.416060 5.639682 5.640741 14 C 5.449647 7.161405 7.991639 7.382831 7.290049 15 C 4.844910 7.461659 8.158887 7.707160 7.777786 16 H 6.459043 7.898086 8.786117 8.009265 8.004470 17 H 5.649365 7.400865 8.208047 7.749016 7.407347 18 H 5.188055 7.682924 8.384707 7.791903 8.099736 19 H 5.418987 8.403366 9.058644 8.712323 8.693852 11 12 13 14 15 11 C 0.000000 12 S 1.752122 0.000000 13 S 1.753212 2.975526 0.000000 14 C 2.629772 2.710381 1.822404 0.000000 15 C 2.631848 1.824263 2.703034 1.515914 0.000000 16 H 3.566704 3.687128 2.390769 1.091058 2.168022 17 H 3.038576 3.027103 2.411589 1.091115 2.166204 18 H 3.057466 2.413174 3.021353 2.166457 1.091120 19 H 3.559924 2.386567 3.680727 2.168710 1.091055 16 17 18 19 16 H 0.000000 17 H 1.780396 0.000000 18 H 2.438384 3.068658 0.000000 19 H 2.644173 2.438665 1.780402 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5014513 0.4934414 0.3760220 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.1424536063 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.1338284409 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51512364 A.U. after 12 cycles Convg = 0.3535D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11625004D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082329 -0.000145505 0.000041781 2 8 -0.000000688 -0.000111575 0.000112801 3 7 -0.000142322 -0.000027534 -0.000062666 4 6 -0.000023107 0.000057081 -0.000057998 5 6 0.000056350 0.000011690 0.000042662 6 8 0.000149062 -0.000013401 0.000076990 7 6 0.000075222 -0.000037989 0.000028139 8 1 -0.000324118 0.000025873 -0.000049359 9 1 0.000179464 0.000060251 -0.000032997 10 1 0.000131457 -0.000011111 0.000032867 11 6 -0.000038659 0.000131580 -0.000081485 12 16 -0.000075145 0.000090803 -0.000081831 13 16 0.000064065 0.000109729 -0.000076616 14 6 0.000021271 0.000001961 0.000022454 15 6 -0.000031353 0.000003923 -0.000024128 16 1 0.000144556 -0.000042410 0.000103771 17 1 -0.000047838 -0.000052372 0.000002414 18 1 0.000031369 0.000029987 -0.000006167 19 1 -0.000087257 -0.000080982 0.000009367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324118 RMS 0.000085549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000183747 Magnitude of corrector gradient = 0.0005291339 Magnitude of analytic gradient = 0.0006458797 Magnitude of difference = 0.0009316782 Angle between gradients (degrees)= 104.4777 Pt 40 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597877 -0.062060 0.010617 2 8 0 2.531298 1.303672 0.006548 3 7 0 1.480642 -0.681974 0.002949 4 6 0 0.510621 0.327617 -0.000666 5 6 0 1.175662 1.626863 -0.008966 6 8 0 0.776068 2.752317 -0.035264 7 6 0 3.959301 -0.658090 0.023959 8 1 0 4.715076 0.125035 0.002245 9 1 0 4.089711 -1.263183 0.922878 10 1 0 4.085695 -1.311199 -0.841098 11 6 0 -0.825542 0.121703 0.004930 12 16 0 -1.993381 1.427504 -0.029807 13 16 0 -1.482676 -1.502665 0.054111 14 6 0 -3.184191 -0.987246 -0.344175 15 6 0 -3.428647 0.355138 0.316412 16 1 0 -3.858929 -1.752238 0.042906 17 1 0 -3.294156 -0.922470 -1.427864 18 1 0 -3.545068 0.251506 1.396369 19 1 0 -4.309360 0.849771 -0.096084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367360 0.000000 3 N 1.277719 2.246481 0.000000 4 C 2.123350 2.244075 1.400081 0.000000 5 C 2.208062 1.393715 2.328923 1.459585 0.000000 6 O 3.352881 2.276215 3.506029 2.439432 1.194577 7 C 1.486239 2.426522 2.478863 3.586868 3.601492 8 H 2.125466 2.481550 3.333591 4.209334 3.844875 9 H 2.121435 3.139595 2.826891 4.024110 4.208607 10 H 2.121171 3.157880 2.809740 4.021592 4.218168 11 C 3.428352 3.558852 2.442209 1.351948 2.504101 12 S 4.827016 4.526519 4.064456 2.735073 3.175376 13 S 4.327603 4.897936 3.075290 2.706689 4.106664 14 C 5.866359 6.167506 4.687681 3.936813 5.094532 15 C 6.048682 6.042903 5.027422 3.952104 4.787778 16 H 6.674435 7.083425 5.445923 4.839490 6.063672 17 H 6.125813 6.399153 4.990367 4.251581 5.337757 18 H 6.305110 6.321462 5.298185 4.290235 5.113890 19 H 6.967980 6.856469 5.990006 4.849120 5.540482 6 7 8 9 10 6 O 0.000000 7 C 4.665551 0.000000 8 H 4.734956 1.088555 0.000000 9 H 5.293629 1.091421 1.779268 0.000000 10 H 5.302373 1.091260 1.780482 1.764634 0.000000 11 C 3.080082 4.848006 5.540620 5.188473 5.185481 12 S 3.070017 6.307695 6.833801 6.719480 6.716684 13 S 4.818172 5.507208 6.408138 5.644786 5.643121 14 C 5.455585 7.160541 7.984710 7.388587 7.294047 15 C 4.852810 7.462837 8.153028 7.714432 7.783433 16 H 6.463770 7.894444 8.777207 8.012140 8.005811 17 H 5.657748 7.402049 8.203065 7.756518 7.413340 18 H 5.193828 7.682866 8.377921 7.797969 8.104125 19 H 5.430005 8.405880 9.054025 8.720508 8.700677 11 12 13 14 15 11 C 0.000000 12 S 1.752190 0.000000 13 S 1.752944 2.975525 0.000000 14 C 2.629613 2.710696 1.821934 0.000000 15 C 2.632046 1.824781 2.703153 1.515958 0.000000 16 H 3.565744 3.687318 2.389349 1.091016 2.168175 17 H 3.039284 3.028029 2.411293 1.091178 2.166303 18 H 3.057577 2.413439 3.021958 2.166618 1.091147 19 H 3.560516 2.387871 3.680578 2.168452 1.091087 16 17 18 19 16 H 0.000000 17 H 1.780631 0.000000 18 H 2.438311 3.068790 0.000000 19 H 2.644363 2.438261 1.780303 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5016034 0.4932867 0.3759345 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0859945079 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0773685444 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51513549 A.U. after 11 cycles Convg = 0.5503D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11590223D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032672 0.000032735 -0.000007100 2 8 0.000026967 0.000020317 0.000070390 3 7 0.000019144 0.000013687 -0.000050499 4 6 -0.000026121 0.000023296 -0.000025830 5 6 -0.000003912 0.000017687 0.000043765 6 8 -0.000019094 0.000053661 0.000088009 7 6 -0.000073133 -0.000018546 -0.000048395 8 1 0.000090518 0.000007052 -0.000047203 9 1 -0.000009186 -0.000023394 0.000067734 10 1 -0.000070986 -0.000044165 0.000040445 11 6 0.000017581 0.000010683 -0.000052887 12 16 -0.000009643 -0.000023791 -0.000078643 13 16 0.000010198 -0.000011157 -0.000069469 14 6 -0.000008647 -0.000020520 -0.000009339 15 6 0.000024716 -0.000002049 -0.000006380 16 1 0.000019591 0.000001621 0.000065731 17 1 -0.000073791 -0.000056214 0.000048340 18 1 0.000054087 0.000022092 -0.000027533 19 1 -0.000000960 -0.000002995 -0.000001134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090518 RMS 0.000040836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000048903 Magnitude of corrector gradient = 0.0001716573 Magnitude of analytic gradient = 0.0003083072 Magnitude of difference = 0.0002095308 Angle between gradients (degrees)= 40.3914 Pt 40 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.599041 -0.059478 0.009967 2 8 0 2.530484 1.306074 0.004024 3 7 0 1.482790 -0.681269 0.004277 4 6 0 0.511141 0.326431 0.000555 5 6 0 1.173908 1.626833 -0.009839 6 8 0 0.771873 2.751430 -0.036757 7 6 0 3.959624 -0.657299 0.023899 8 1 0 4.719087 0.122556 0.002607 9 1 0 4.086477 -1.263275 0.922900 10 1 0 4.083584 -1.311344 -0.840816 11 6 0 -0.824860 0.119567 0.006614 12 16 0 -1.991625 1.426274 -0.027847 13 16 0 -1.483475 -1.504360 0.055361 14 6 0 -3.184250 -0.986975 -0.344612 15 6 0 -3.427803 0.355142 0.316750 16 1 0 -3.860716 -1.751286 0.040780 17 1 0 -3.292716 -0.921110 -1.428318 18 1 0 -3.545091 0.250738 1.396505 19 1 0 -4.307474 0.851350 -0.096050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367285 0.000000 3 N 1.277761 2.246597 0.000000 4 C 2.123286 2.244429 1.399848 0.000000 5 C 2.207950 1.394051 2.328722 1.459594 0.000000 6 O 3.352899 2.276715 3.505782 2.439261 1.194602 7 C 1.486193 2.428512 2.477028 3.586127 3.602584 8 H 2.127859 2.488111 3.334630 4.212883 3.851143 9 H 2.120150 3.141178 2.821663 4.020064 4.207824 10 H 2.120110 3.158599 2.806298 4.019025 4.217775 11 C 3.428581 3.558953 2.442661 1.351935 2.503437 12 S 4.825257 4.523818 4.063783 2.733916 3.171930 13 S 4.330898 4.900310 3.078768 2.708005 4.107347 14 C 5.867916 6.167480 4.690037 3.937015 5.092898 15 C 6.048874 6.041793 5.028490 3.951719 4.785353 16 H 6.677696 7.084931 5.449708 4.840626 6.063142 17 H 6.125674 6.397001 4.991524 4.250573 5.334307 18 H 6.306273 6.321816 5.299672 4.290387 5.112767 19 H 6.967123 6.853792 5.990504 4.848084 5.536637 6 7 8 9 10 6 O 0.000000 7 C 4.667426 0.000000 8 H 4.742681 1.088766 0.000000 9 H 5.293901 1.091559 1.779793 0.000000 10 H 5.302836 1.091272 1.780813 1.764374 0.000000 11 C 3.078659 4.847175 5.543950 5.183923 5.182516 12 S 3.064806 6.305657 6.836246 6.714232 6.712945 13 S 4.817346 5.508704 6.412598 5.642261 5.642033 14 C 5.451730 7.160965 7.988389 7.385554 7.291972 15 C 4.848138 7.462230 8.156261 7.710453 7.780622 16 H 6.460754 7.896506 8.782127 8.010878 8.005165 17 H 5.651980 7.401011 8.205229 7.752277 7.409943 18 H 5.190749 7.683054 8.381887 7.794701 8.101999 19 H 5.423429 8.404482 9.056471 8.715980 8.697228 11 12 13 14 15 11 C 0.000000 12 S 1.752145 0.000000 13 S 1.753079 2.975527 0.000000 14 C 2.629547 2.710437 1.822170 0.000000 15 C 2.631918 1.824467 2.703051 1.515914 0.000000 16 H 3.566185 3.687154 2.390076 1.091011 2.168089 17 H 3.038479 3.027271 2.411398 1.091110 2.166179 18 H 3.057557 2.413280 3.021473 2.166479 1.091112 19 H 3.560146 2.387121 3.680661 2.168606 1.091076 16 17 18 19 16 H 0.000000 17 H 1.780468 0.000000 18 H 2.438383 3.068639 0.000000 19 H 2.644245 2.438501 1.780360 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5015629 0.4933855 0.3759952 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.1267566083 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.1181311888 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51513109 A.U. after 11 cycles Convg = 0.3373D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11612145D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041845 -0.000063699 0.000018297 2 8 0.000006436 -0.000049566 0.000099897 3 7 -0.000069391 -0.000004250 -0.000055388 4 6 -0.000004765 0.000039025 -0.000044642 5 6 0.000037481 0.000018136 0.000045641 6 8 0.000097547 0.000005032 0.000083046 7 6 0.000030241 -0.000019330 0.000009744 8 1 -0.000147277 0.000004513 -0.000044006 9 1 0.000089750 0.000041578 -0.000001290 10 1 0.000023545 -0.000023708 0.000027259 11 6 -0.000019791 0.000065750 -0.000072614 12 16 -0.000039022 0.000050612 -0.000086860 13 16 0.000039493 0.000056589 -0.000072600 14 6 0.000008483 -0.000010033 0.000017901 15 6 -0.000012956 0.000001156 -0.000022004 16 1 0.000073253 -0.000032878 0.000092915 17 1 -0.000063747 -0.000057244 0.000000559 18 1 0.000038714 0.000029113 -0.000001963 19 1 -0.000046149 -0.000050797 0.000006110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147277 RMS 0.000051180 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000035613 Magnitude of corrector gradient = 0.0003760400 Magnitude of analytic gradient = 0.0003863998 Magnitude of difference = 0.0004510833 Angle between gradients (degrees)= 72.5313 Pt 40 Step number 6 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597731 -0.062650 0.010276 2 8 0 2.531266 1.303115 0.005423 3 7 0 1.480407 -0.682428 0.003236 4 6 0 0.510495 0.327356 -0.000455 5 6 0 1.175716 1.626483 -0.009682 6 8 0 0.776225 2.751974 -0.036481 7 6 0 3.959436 -0.658068 0.024046 8 1 0 4.714425 0.125856 0.002153 9 1 0 4.090416 -1.262654 0.923283 10 1 0 4.086769 -1.311372 -0.840695 11 6 0 -0.825699 0.121709 0.005706 12 16 0 -1.993495 1.427621 -0.028228 13 16 0 -1.482966 -1.502590 0.054894 14 6 0 -3.184083 -0.986846 -0.344435 15 6 0 -3.428978 0.355103 0.316823 16 1 0 -3.859125 -1.752130 0.041464 17 1 0 -3.293056 -0.921224 -1.428143 18 1 0 -3.545958 0.250819 1.396645 19 1 0 -4.309526 0.849927 -0.095831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367390 0.000000 3 N 1.277728 2.246484 0.000000 4 C 2.123387 2.244026 1.400145 0.000000 5 C 2.208097 1.393668 2.328964 1.459566 0.000000 6 O 3.352936 2.276206 3.506076 2.439403 1.194589 7 C 1.486255 2.426161 2.479237 3.587040 3.601307 8 H 2.125087 2.480350 3.333496 4.208757 3.843759 9 H 2.121721 3.139521 2.827595 4.024581 4.208683 10 H 2.121484 3.157697 2.810856 4.022582 4.218507 11 C 3.428393 3.558782 2.442287 1.351940 2.504045 12 S 4.827188 4.526598 4.064639 2.735200 3.175497 13 S 4.327529 4.897804 3.075210 2.706594 4.106563 14 C 5.865947 6.166971 4.687325 3.936414 5.094054 15 C 6.048943 6.043195 5.027610 3.952326 4.788133 16 H 6.674302 7.083284 5.445762 4.839380 6.063601 17 H 6.124343 6.397306 4.989170 4.250206 5.335988 18 H 6.305966 6.322616 5.298763 4.290986 5.115116 19 H 6.968088 6.856534 5.990096 4.849204 5.540607 6 7 8 9 10 6 O 0.000000 7 C 4.665285 0.000000 8 H 4.733646 1.088588 0.000000 9 H 5.293605 1.091471 1.779278 0.000000 10 H 5.302570 1.091236 1.780441 1.764654 0.000000 11 C 3.079973 4.848289 5.540127 5.189084 5.186758 12 S 3.070070 6.307949 6.833132 6.719890 6.718020 13 S 4.818051 5.507624 6.407986 5.645729 5.644519 14 C 5.455058 7.160569 7.984025 7.389283 7.294990 15 C 4.853200 7.463303 8.152704 7.715323 7.784821 16 H 6.463706 7.894756 8.776909 8.013263 8.006853 17 H 5.655808 7.401132 8.201334 7.756380 7.413442 18 H 5.195277 7.683818 8.378195 7.799287 8.105841 19 H 5.430117 8.406197 9.053484 8.721273 8.701942 11 12 13 14 15 11 C 0.000000 12 S 1.752228 0.000000 13 S 1.752931 2.975514 0.000000 14 C 2.629348 2.710560 1.821882 0.000000 15 C 2.632172 1.824820 2.703071 1.515936 0.000000 16 H 3.565701 3.687309 2.389263 1.090990 2.168243 17 H 3.038336 3.027490 2.411185 1.091149 2.166193 18 H 3.057972 2.413560 3.021701 2.166593 1.091136 19 H 3.560570 2.387949 3.680556 2.168446 1.091100 16 17 18 19 16 H 0.000000 17 H 1.780613 0.000000 18 H 2.438523 3.068725 0.000000 19 H 2.644317 2.438287 1.780296 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5017542 0.4932595 0.3759329 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0866709550 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0780451658 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51513345 A.U. after 10 cycles Convg = 0.7657D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11596261D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026783 0.000050344 0.000004233 2 8 0.000017356 0.000040557 0.000074755 3 7 0.000029762 0.000026336 -0.000046636 4 6 -0.000003697 0.000017757 -0.000026001 5 6 -0.000003681 0.000021374 0.000048960 6 8 -0.000019224 0.000047272 0.000094778 7 6 -0.000049253 -0.000008482 -0.000021851 8 1 0.000099752 -0.000025587 -0.000048175 9 1 -0.000039146 -0.000003138 0.000043669 10 1 -0.000094569 -0.000050577 0.000023538 11 6 0.000016332 -0.000005822 -0.000056754 12 16 0.000003599 -0.000024315 -0.000089658 13 16 0.000011947 -0.000017224 -0.000071089 14 6 -0.000012491 -0.000023821 0.000002035 15 6 0.000026570 -0.000002489 -0.000013531 16 1 0.000001616 -0.000003208 0.000074334 17 1 -0.000082269 -0.000063967 0.000027567 18 1 0.000060076 0.000027076 -0.000018270 19 1 0.000010537 -0.000002084 -0.000001905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099752 RMS 0.000042438 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000028987 Magnitude of corrector gradient = 0.0002224628 Magnitude of analytic gradient = 0.0003204021 Magnitude of difference = 0.0002120951 Angle between gradients (degrees)= 41.2596 Pt 40 Step number 7 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.599199 -0.059463 0.009755 2 8 0 2.530340 1.306056 0.002447 3 7 0 1.483085 -0.681538 0.005272 4 6 0 0.511185 0.325918 0.001216 5 6 0 1.173691 1.626465 -0.010750 6 8 0 0.771378 2.750946 -0.038503 7 6 0 3.959885 -0.657040 0.023855 8 1 0 4.719353 0.122866 0.003905 9 1 0 4.086115 -1.264025 0.922271 10 1 0 4.084440 -1.310106 -0.841503 11 6 0 -0.824835 0.119061 0.007819 12 16 0 -1.991342 1.426072 -0.026273 13 16 0 -1.483976 -1.504680 0.056844 14 6 0 -3.184240 -0.986691 -0.344720 15 6 0 -3.428014 0.355169 0.317049 16 1 0 -3.861453 -1.751005 0.039382 17 1 0 -3.291399 -0.920125 -1.428522 18 1 0 -3.546175 0.250332 1.396676 19 1 0 -4.307236 0.851788 -0.096220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367274 0.000000 3 N 1.277774 2.246616 0.000000 4 C 2.123298 2.244473 1.399848 0.000000 5 C 2.207906 1.394034 2.328704 1.459617 0.000000 6 O 3.352858 2.276693 3.505766 2.439270 1.194606 7 C 1.486191 2.428539 2.476991 3.586119 3.602564 8 H 2.127988 2.488317 3.334741 4.213065 3.851330 9 H 2.120041 3.141946 2.820628 4.019500 4.208048 10 H 2.120068 3.157813 2.806986 4.019316 4.217352 11 C 3.428685 3.558958 2.442838 1.351955 2.503342 12 S 4.825057 4.523365 4.063823 2.733813 3.171408 13 S 4.331649 4.900809 3.079557 2.708293 4.107534 14 C 5.868012 6.167142 4.690366 3.936849 5.092316 15 C 6.049268 6.041949 5.029002 3.951948 4.785325 16 H 6.678489 7.085338 5.450597 4.840974 6.063209 17 H 6.124420 6.395014 4.990830 4.249285 5.332188 18 H 6.307546 6.323169 5.300740 4.291293 5.113876 19 H 6.967098 6.853360 5.990760 4.848011 5.536063 6 7 8 9 10 6 O 0.000000 7 C 4.667423 0.000000 8 H 4.742901 1.088781 0.000000 9 H 5.294389 1.091566 1.779846 0.000000 10 H 5.302201 1.091262 1.780797 1.764377 0.000000 11 C 3.078451 4.847281 5.544191 5.183297 5.183131 12 S 3.063994 6.305471 6.836130 6.713556 6.713150 13 S 4.817268 5.509556 6.413501 5.642055 5.643770 14 C 5.450744 7.161217 7.988707 7.385136 7.292811 15 C 4.847789 7.462679 8.156692 7.710396 7.781539 16 H 6.460399 7.897489 8.783103 8.011272 8.006720 17 H 5.649343 7.399982 8.204379 7.750626 7.409432 18 H 5.191732 7.684328 8.383020 7.795523 8.103746 19 H 5.422403 8.404539 9.056526 8.715637 8.697669 11 12 13 14 15 11 C 0.000000 12 S 1.752192 0.000000 13 S 1.753113 2.975506 0.000000 14 C 2.629404 2.710321 1.822214 0.000000 15 C 2.632093 1.824481 2.702967 1.515900 0.000000 16 H 3.566398 3.687200 2.390268 1.091021 2.168164 17 H 3.037585 3.026730 2.411389 1.091119 2.166115 18 H 3.058079 2.413432 3.021238 2.166491 1.091122 19 H 3.560173 2.387061 3.680648 2.168612 1.091078 16 17 18 19 16 H 0.000000 17 H 1.780467 0.000000 18 H 2.438646 3.068651 0.000000 19 H 2.644170 2.438571 1.780365 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5017030 0.4933558 0.3759922 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.1254979043 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.1168727380 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51512801 A.U. after 11 cycles Convg = 0.3903D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11624344D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048630 -0.000069925 0.000030508 2 8 0.000002363 -0.000053424 0.000105099 3 7 -0.000076578 -0.000003403 -0.000054673 4 6 -0.000006660 0.000042766 -0.000045658 5 6 0.000036073 0.000018047 0.000049277 6 8 0.000091747 0.000005026 0.000088762 7 6 0.000030179 -0.000023135 0.000024457 8 1 -0.000163727 0.000003495 -0.000046008 9 1 0.000092266 0.000041461 -0.000015452 10 1 0.000036042 -0.000029995 0.000015373 11 6 -0.000021401 0.000075919 -0.000076455 12 16 -0.000042124 0.000054358 -0.000095620 13 16 0.000046111 0.000063028 -0.000077819 14 6 0.000010409 -0.000010528 0.000018627 15 6 -0.000010259 0.000002562 -0.000025048 16 1 0.000089486 -0.000031568 0.000101721 17 1 -0.000064842 -0.000063770 0.000004307 18 1 0.000047744 0.000033674 -0.000006493 19 1 -0.000048197 -0.000054588 0.000005095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163727 RMS 0.000055409 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000055930 Magnitude of corrector gradient = 0.0004193452 Magnitude of analytic gradient = 0.0004183303 Magnitude of difference = 0.0005467995 Angle between gradients (degrees)= 81.4997 Pt 40 Step number 8 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597847 -0.062533 0.010199 2 8 0 2.531133 1.303212 0.004455 3 7 0 1.480643 -0.682545 0.003954 4 6 0 0.510537 0.327026 0.000024 5 6 0 1.175507 1.626278 -0.010211 6 8 0 0.775739 2.751663 -0.037539 7 6 0 3.959573 -0.657901 0.023996 8 1 0 4.714711 0.125917 0.002955 9 1 0 4.090026 -1.263187 0.922820 10 1 0 4.087159 -1.310602 -0.841191 11 6 0 -0.825658 0.121352 0.006464 12 16 0 -1.993253 1.427473 -0.027331 13 16 0 -1.483256 -1.502827 0.055800 14 6 0 -3.184055 -0.986682 -0.344508 15 6 0 -3.429036 0.355128 0.316978 16 1 0 -3.859576 -1.751934 0.040629 17 1 0 -3.292232 -0.920658 -1.428281 18 1 0 -3.546507 0.250597 1.396731 19 1 0 -4.309302 0.850226 -0.095943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367385 0.000000 3 N 1.277733 2.246500 0.000000 4 C 2.123375 2.244051 1.400127 0.000000 5 C 2.208065 1.393668 2.328942 1.459570 0.000000 6 O 3.352917 2.276221 3.506051 2.439386 1.194593 7 C 1.486254 2.426270 2.479134 3.586991 3.601342 8 H 2.125248 2.480734 3.333588 4.208982 3.844116 9 H 2.121567 3.140055 2.826719 4.024061 4.208798 10 H 2.121460 3.157271 2.811166 4.022647 4.218236 11 C 3.428442 3.558770 2.442392 1.351947 2.503945 12 S 4.826979 4.526203 4.064616 2.735086 3.175036 13 S 4.328040 4.898143 3.075751 2.706785 4.106662 14 C 5.866026 6.166747 4.687572 3.936311 5.093633 15 C 6.049122 6.043190 5.027892 3.952403 4.787973 16 H 6.674827 7.083529 5.446363 4.839588 6.063576 17 H 6.123613 6.396085 4.988820 4.249450 5.334650 18 H 6.306632 6.323301 5.299323 4.291415 5.115603 19 H 6.968005 6.856152 5.990227 4.849103 5.540102 6 7 8 9 10 6 O 0.000000 7 C 4.665373 0.000000 8 H 4.734098 1.088598 0.000000 9 H 5.293941 1.091455 1.779324 0.000000 10 H 5.302203 1.091258 1.780446 1.764650 0.000000 11 C 3.079763 4.848296 5.540372 5.188507 5.186982 12 S 3.069348 6.307737 6.833136 6.719280 6.717948 13 S 4.817930 5.508112 6.408619 5.645407 5.645446 14 C 5.454303 7.160678 7.984304 7.388831 7.295353 15 C 4.852751 7.463485 8.153022 7.715068 7.785191 16 H 6.463330 7.895332 8.777593 8.013320 8.007682 17 H 5.654068 7.400461 8.200908 7.755174 7.412971 18 H 5.195601 7.684466 8.378896 7.799537 8.106695 19 H 5.429227 8.406136 9.053575 8.720843 8.702018 11 12 13 14 15 11 C 0.000000 12 S 1.752248 0.000000 13 S 1.752948 2.975511 0.000000 14 C 2.629251 2.710490 1.821914 0.000000 15 C 2.632233 1.824814 2.703012 1.515927 0.000000 16 H 3.565813 3.687330 2.389389 1.090994 2.168280 17 H 3.037806 3.027164 2.411185 1.091158 2.166166 18 H 3.058197 2.413625 3.021523 2.166597 1.091142 19 H 3.560551 2.387887 3.680546 2.168455 1.091098 16 17 18 19 16 H 0.000000 17 H 1.780617 0.000000 18 H 2.438678 3.068744 0.000000 19 H 2.644266 2.438358 1.780304 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5018279 0.4932554 0.3759383 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0911396420 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0825139861 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51513198 A.U. after 10 cycles Convg = 0.9027D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11604497D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026013 0.000042993 0.000002853 2 8 0.000018627 0.000034444 0.000079251 3 7 0.000022323 0.000023662 -0.000047259 4 6 -0.000009730 0.000021154 -0.000026060 5 6 -0.000003377 0.000022970 0.000050851 6 8 -0.000015502 0.000046170 0.000097567 7 6 -0.000048603 -0.000011524 -0.000031520 8 1 0.000084549 -0.000023809 -0.000046802 9 1 -0.000028188 -0.000010051 0.000045256 10 1 -0.000089171 -0.000042510 0.000029455 11 6 0.000015906 0.000002014 -0.000059327 12 16 -0.000001029 -0.000020716 -0.000094900 13 16 0.000014637 -0.000011993 -0.000073704 14 6 -0.000010143 -0.000023816 0.000001188 15 6 0.000026484 -0.000001891 -0.000014666 16 1 0.000011359 -0.000003871 0.000079582 17 1 -0.000083072 -0.000067324 0.000032418 18 1 0.000063208 0.000029272 -0.000021640 19 1 0.000005711 -0.000005174 -0.000002542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097567 RMS 0.000042257 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000024400 Magnitude of corrector gradient = 0.0002215154 Magnitude of analytic gradient = 0.0003190353 Magnitude of difference = 0.0001791225 Angle between gradients (degrees)= 32.8299 Pt 40 Step number 9 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.598793 -0.060520 0.009739 2 8 0 2.530549 1.305073 0.002494 3 7 0 1.482354 -0.681993 0.005064 4 6 0 0.510969 0.326099 0.000995 5 6 0 1.174208 1.626258 -0.010922 6 8 0 0.772623 2.750997 -0.038789 7 6 0 3.959876 -0.657257 0.023920 8 1 0 4.717873 0.124014 0.003677 9 1 0 4.087413 -1.263638 0.922534 10 1 0 4.085670 -1.310250 -0.841308 11 6 0 -0.825114 0.119661 0.007808 12 16 0 -1.991897 1.426480 -0.025860 13 16 0 -1.483922 -1.504163 0.056942 14 6 0 -3.184161 -0.986524 -0.344761 15 6 0 -3.428445 0.355144 0.317204 16 1 0 -3.861074 -1.751203 0.039101 17 1 0 -3.291154 -0.919747 -1.428569 18 1 0 -3.546704 0.250123 1.396805 19 1 0 -4.307856 0.851446 -0.096074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367316 0.000000 3 N 1.277767 2.246587 0.000000 4 C 2.123338 2.244347 1.399949 0.000000 5 C 2.207960 1.393915 2.328783 1.459603 0.000000 6 O 3.352892 2.276555 3.505862 2.439298 1.194607 7 C 1.486217 2.427792 2.477718 3.586430 3.602166 8 H 2.127108 2.485817 3.334402 4.211756 3.848962 9 H 2.120536 3.141429 2.822480 4.020877 4.208277 10 H 2.120591 3.157580 2.808613 4.020647 4.217728 11 C 3.428646 3.558891 2.442758 1.351955 2.503492 12 S 4.825648 4.524165 4.064116 2.734209 3.172437 13 S 4.330692 4.900076 3.078546 2.707874 4.107286 14 C 5.867343 6.166840 4.689507 3.936561 5.092490 15 C 6.049373 6.042435 5.028820 3.952191 4.786211 16 H 6.677512 7.084844 5.449458 4.840599 6.063317 17 H 6.123600 6.394528 4.989810 4.248755 5.332103 18 H 6.307740 6.323767 5.300679 4.291709 5.114925 19 H 6.967401 6.854142 5.990675 4.848348 5.537202 6 7 8 9 10 6 O 0.000000 7 C 4.666767 0.000000 8 H 4.740025 1.088740 0.000000 9 H 5.294267 1.091545 1.779707 0.000000 10 H 5.302268 1.091257 1.780672 1.764458 0.000000 11 C 3.078777 4.847679 5.542991 5.184898 5.184732 12 S 3.065467 6.306191 6.835080 6.715222 6.715018 13 S 4.817422 5.509381 6.412181 5.643303 5.644892 14 C 5.451498 7.161118 7.987293 7.386380 7.293956 15 C 4.849312 7.463127 8.155625 7.712004 7.783162 16 H 6.461194 7.897102 8.781574 8.012279 8.007516 17 H 5.649791 7.399734 8.202761 7.751722 7.410459 18 H 5.193447 7.684848 8.382121 7.797188 8.105371 19 H 5.424283 8.405116 9.055545 8.717320 8.699401 11 12 13 14 15 11 C 0.000000 12 S 1.752225 0.000000 13 S 1.753068 2.975494 0.000000 14 C 2.629268 2.710310 1.822122 0.000000 15 C 2.632206 1.824589 2.702948 1.515897 0.000000 16 H 3.566254 3.687237 2.390021 1.091006 2.168226 17 H 3.037252 3.026622 2.411301 1.091122 2.166083 18 H 3.058330 2.413548 3.021228 2.166514 1.091125 19 H 3.560307 2.387312 3.680612 2.168563 1.091090 16 17 18 19 16 H 0.000000 17 H 1.780501 0.000000 18 H 2.438748 3.068654 0.000000 19 H 2.644176 2.438513 1.780345 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5018001 0.4933121 0.3759741 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.1141757081 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.1055505002 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51512922 A.U. after 10 cycles Convg = 0.9135D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11621654D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030354 -0.000033582 0.000023073 2 8 0.000003691 -0.000023476 0.000100147 3 7 -0.000045729 0.000008396 -0.000050938 4 6 -0.000000536 0.000035110 -0.000039384 5 6 0.000024619 0.000020953 0.000051960 6 8 0.000060612 0.000012831 0.000094145 7 6 0.000014246 -0.000016133 0.000013946 8 1 -0.000092005 -0.000013693 -0.000044934 9 1 0.000051287 0.000031214 -0.000003826 10 1 -0.000010027 -0.000033944 0.000015208 11 6 -0.000011810 0.000049988 -0.000073305 12 16 -0.000026232 0.000035446 -0.000100277 13 16 0.000037752 0.000040616 -0.000078140 14 6 0.000004811 -0.000015914 0.000016477 15 6 0.000000815 0.000001824 -0.000025031 16 1 0.000064019 -0.000025346 0.000099674 17 1 -0.000072092 -0.000068166 0.000006065 18 1 0.000055744 0.000034780 -0.000007763 19 1 -0.000028813 -0.000040906 0.000002903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100277 RMS 0.000044997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000022478 Magnitude of corrector gradient = 0.0003918726 Magnitude of analytic gradient = 0.0003397227 Magnitude of difference = 0.0003578881 Angle between gradients (degrees)= 58.0514 Pt 40 Step number 10 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597862 -0.062669 0.010012 2 8 0 2.531065 1.303078 0.003620 3 7 0 1.480684 -0.682747 0.004325 4 6 0 0.510517 0.326785 0.000287 5 6 0 1.175425 1.626058 -0.010699 6 8 0 0.775555 2.751404 -0.038413 7 6 0 3.959688 -0.657819 0.024015 8 1 0 4.714649 0.126203 0.003227 9 1 0 4.090098 -1.263179 0.922821 10 1 0 4.087691 -1.310395 -0.841193 11 6 0 -0.825689 0.121184 0.007066 12 16 0 -1.993181 1.427437 -0.026352 13 16 0 -1.483493 -1.502916 0.056455 14 6 0 -3.184013 -0.986465 -0.344638 15 6 0 -3.429178 0.355124 0.317199 16 1 0 -3.859858 -1.751802 0.039739 17 1 0 -3.291495 -0.919952 -1.428440 18 1 0 -3.547076 0.250242 1.396868 19 1 0 -4.309251 0.850428 -0.095898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367394 0.000000 3 N 1.277739 2.246509 0.000000 4 C 2.123389 2.244053 1.400142 0.000000 5 C 2.208066 1.393658 2.328947 1.459566 0.000000 6 O 3.352933 2.276233 3.506056 2.439369 1.194600 7 C 1.486260 2.426210 2.479207 3.587031 3.601308 8 H 2.125206 2.480538 3.333606 4.208915 3.843938 9 H 2.121606 3.140252 2.826584 4.023985 4.208856 10 H 2.121547 3.157061 2.811641 4.023012 4.218267 11 C 3.428486 3.558748 2.442472 1.351948 2.503881 12 S 4.826947 4.526055 4.064672 2.735077 3.174864 13 S 4.328271 4.898272 3.075994 2.706850 4.106682 14 C 5.865940 6.166474 4.687581 3.936134 5.093279 15 C 6.049308 6.043298 5.028103 3.952522 4.788023 16 H 6.675044 7.083608 5.446607 4.839655 6.063544 17 H 6.122794 6.394909 4.988264 4.248636 5.333435 18 H 6.307262 6.324034 5.299813 4.291894 5.116262 19 H 6.968011 6.855999 5.990328 4.849084 5.539904 6 7 8 9 10 6 O 0.000000 7 C 4.665341 0.000000 8 H 4.733907 1.088618 0.000000 9 H 5.294058 1.091475 1.779353 0.000000 10 H 5.302162 1.091250 1.780432 1.764647 0.000000 11 C 3.079628 4.848398 5.540341 5.188452 5.187511 12 S 3.069028 6.307732 6.832939 6.719124 6.718385 13 S 4.817835 5.508489 6.408886 5.645616 5.646320 14 C 5.453771 7.160752 7.984228 7.388891 7.295833 15 C 4.852669 7.463736 8.153091 7.715257 7.785830 16 H 6.463128 7.895717 8.777836 8.013763 8.008397 17 H 5.652603 7.399864 8.200149 7.754621 7.412806 18 H 5.196247 7.685103 8.379362 7.800102 8.107662 19 H 5.428836 8.406220 9.053457 8.720906 8.702486 11 12 13 14 15 11 C 0.000000 12 S 1.752270 0.000000 13 S 1.752954 2.975502 0.000000 14 C 2.629120 2.710408 1.821912 0.000000 15 C 2.632312 1.824820 2.702960 1.515914 0.000000 16 H 3.565856 3.687332 2.389422 1.090987 2.168319 17 H 3.037242 3.026831 2.411147 1.091148 2.166110 18 H 3.058456 2.413697 3.021365 2.166587 1.091139 19 H 3.560562 2.387877 3.680537 2.168458 1.091102 16 17 18 19 16 H 0.000000 17 H 1.780607 0.000000 18 H 2.438814 3.068720 0.000000 19 H 2.644230 2.438389 1.780305 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5019116 0.4932423 0.3759392 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0924336192 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0838081029 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51513052 A.U. after 10 cycles Convg = 0.6544D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11609967D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020928 0.000045309 0.000008898 2 8 0.000013614 0.000038455 0.000082951 3 7 0.000021591 0.000027072 -0.000045825 4 6 -0.000001790 0.000020445 -0.000026742 5 6 -0.000002563 0.000024942 0.000053613 6 8 -0.000011941 0.000041769 0.000101099 7 6 -0.000037695 -0.000007727 -0.000018461 8 1 0.000078431 -0.000035058 -0.000046853 9 1 -0.000035136 -0.000001737 0.000033054 10 1 -0.000093919 -0.000044806 0.000020750 11 6 0.000014026 -0.000000532 -0.000062219 12 16 0.000002811 -0.000017613 -0.000101286 13 16 0.000017117 -0.000011136 -0.000075513 14 6 -0.000010274 -0.000024952 0.000005912 15 6 0.000026136 -0.000001811 -0.000018228 16 1 0.000009956 -0.000006264 0.000085337 17 1 -0.000086005 -0.000071571 0.000024892 18 1 0.000066898 0.000032272 -0.000018640 19 1 0.000007816 -0.000007056 -0.000002738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101286 RMS 0.000042968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000014078 Magnitude of corrector gradient = 0.0002539353 Magnitude of analytic gradient = 0.0003244014 Magnitude of difference = 0.0001649560 Angle between gradients (degrees)= 30.1195 Pt 40 Step number 11 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.598643 -0.061037 0.009670 2 8 0 2.530608 1.304580 0.002019 3 7 0 1.482086 -0.682301 0.005286 4 6 0 0.510876 0.326029 0.001098 5 6 0 1.174399 1.626041 -0.011298 6 8 0 0.773094 2.750874 -0.039492 7 6 0 3.959954 -0.657280 0.023937 8 1 0 4.717226 0.124683 0.004011 9 1 0 4.087933 -1.263716 0.922441 10 1 0 4.086547 -1.309890 -0.841456 11 6 0 -0.825245 0.119798 0.008183 12 16 0 -1.992086 1.426616 -0.025173 13 16 0 -1.484055 -1.504010 0.057467 14 6 0 -3.184120 -0.986357 -0.344810 15 6 0 -3.428726 0.355138 0.317373 16 1 0 -3.861123 -1.751215 0.038526 17 1 0 -3.290616 -0.919257 -1.428652 18 1 0 -3.547303 0.249895 1.396923 19 1 0 -4.308091 0.851409 -0.096054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367332 0.000000 3 N 1.277767 2.246576 0.000000 4 C 2.123361 2.244299 1.399999 0.000000 5 C 2.207972 1.393850 2.328817 1.459605 0.000000 6 O 3.352892 2.276477 3.505904 2.439319 1.194609 7 C 1.486229 2.427427 2.478064 3.586580 3.601960 8 H 2.126715 2.484644 3.334270 4.211167 3.847848 9 H 2.120748 3.141430 2.823058 4.021380 4.208473 10 H 2.120827 3.157190 2.809637 4.021387 4.217755 11 C 3.428660 3.558862 2.442774 1.351962 2.503542 12 S 4.825879 4.524422 4.064274 2.734374 3.172788 13 S 4.330459 4.899875 3.078298 2.707761 4.107228 14 C 5.867045 6.166587 4.689189 3.936370 5.092400 15 C 6.049550 6.042727 5.028892 3.952385 4.786646 16 H 6.677283 7.084733 5.449180 4.840529 6.063399 17 H 6.122800 6.393663 4.989089 4.248090 5.331397 18 H 6.308233 6.324486 5.300981 4.292196 5.115792 19 H 6.967546 6.854399 5.990716 4.848495 5.537592 6 7 8 9 10 6 O 0.000000 7 C 4.666435 0.000000 8 H 4.738665 1.088725 0.000000 9 H 5.294375 1.091537 1.779656 0.000000 10 H 5.302068 1.091252 1.780609 1.764501 0.000000 11 C 3.078883 4.847909 5.542474 5.185488 5.185710 12 S 3.065955 6.306489 6.834526 6.715838 6.715993 13 S 4.817485 5.509565 6.411815 5.643843 5.646003 14 C 5.451573 7.161149 7.986698 7.386853 7.294788 15 C 4.849969 7.463490 8.155234 7.712779 7.784249 16 H 6.461490 7.897224 8.781130 8.012892 8.008407 17 H 5.649192 7.399284 8.201699 7.751727 7.410798 18 H 5.194614 7.685504 8.382024 7.798268 8.106722 19 H 5.424906 8.405421 9.055080 8.718044 8.700389 11 12 13 14 15 11 C 0.000000 12 S 1.752257 0.000000 13 S 1.753058 2.975482 0.000000 14 C 2.629159 2.710268 1.822090 0.000000 15 C 2.632318 1.824648 2.702911 1.515892 0.000000 16 H 3.566253 3.687271 2.389962 1.091003 2.168282 17 H 3.036805 3.026393 2.411254 1.091126 2.166047 18 H 3.058615 2.413655 3.021145 2.166531 1.091130 19 H 3.560384 2.387418 3.680590 2.168542 1.091096 16 17 18 19 16 H 0.000000 17 H 1.780517 0.000000 18 H 2.438886 3.068661 0.000000 19 H 2.644153 2.438510 1.780336 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5018915 0.4932804 0.3759638 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.1078407203 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0992155683 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51512850 A.U. after 10 cycles Convg = 0.8105D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11624061D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023334 -0.000017414 0.000023950 2 8 0.000003354 -0.000009505 0.000099051 3 7 -0.000033226 0.000014095 -0.000048973 4 6 0.000001172 0.000032529 -0.000036663 5 6 0.000018120 0.000022411 0.000054440 6 8 0.000042399 0.000016966 0.000098622 7 6 0.000006628 -0.000014253 0.000013981 8 1 -0.000062166 -0.000023043 -0.000045415 9 1 0.000031572 0.000026107 -0.000003096 10 1 -0.000027801 -0.000038064 0.000011339 11 6 -0.000007278 0.000040732 -0.000072873 12 16 -0.000019373 0.000026947 -0.000105070 13 16 0.000036024 0.000031675 -0.000079991 14 6 0.000002712 -0.000018580 0.000015779 15 6 0.000007632 0.000002012 -0.000025940 16 1 0.000056903 -0.000021779 0.000101522 17 1 -0.000076070 -0.000072358 0.000008184 18 1 0.000062684 0.000036706 -0.000010204 19 1 -0.000019952 -0.000035185 0.000001355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105070 RMS 0.000042983 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000014973 Magnitude of corrector gradient = 0.0003892672 Magnitude of analytic gradient = 0.0003245160 Magnitude of difference = 0.0002917530 Angle between gradients (degrees)= 47.1811 Pt 40 Step number 12 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597923 -0.062667 0.009888 2 8 0 2.530984 1.303071 0.002873 3 7 0 1.480807 -0.682873 0.004749 4 6 0 0.510528 0.326550 0.000579 5 6 0 1.175302 1.625887 -0.011119 6 8 0 0.775270 2.751171 -0.039199 7 6 0 3.959795 -0.657716 0.024006 8 1 0 4.714758 0.126334 0.003639 9 1 0 4.089967 -1.263360 0.922660 10 1 0 4.088062 -1.310031 -0.841363 11 6 0 -0.825683 0.120962 0.007623 12 16 0 -1.993051 1.427356 -0.025559 13 16 0 -1.483713 -1.503056 0.057084 14 6 0 -3.183987 -0.986306 -0.344725 15 6 0 -3.429261 0.355129 0.317362 16 1 0 -3.860166 -1.751666 0.039015 17 1 0 -3.290858 -0.919414 -1.428563 18 1 0 -3.547541 0.249989 1.396965 19 1 0 -4.309135 0.850639 -0.095915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367395 0.000000 3 N 1.277744 2.246519 0.000000 4 C 2.123393 2.244068 1.400141 0.000000 5 C 2.208055 1.393657 2.328940 1.459568 0.000000 6 O 3.352933 2.276246 3.506049 2.439356 1.194604 7 C 1.486263 2.426238 2.479190 3.587028 3.601316 8 H 2.125265 2.480641 3.333655 4.208997 3.844038 9 H 2.121559 3.140543 2.826171 4.023734 4.208916 10 H 2.121570 3.156822 2.811940 4.023185 4.218185 11 C 3.428528 3.558737 2.442551 1.351952 2.503815 12 S 4.826848 4.525830 4.064686 2.735025 3.174600 13 S 4.328591 4.898477 3.076332 2.706963 4.106738 14 C 5.865948 6.166276 4.687698 3.936022 5.092961 15 C 6.049466 6.043344 5.028314 3.952607 4.787977 16 H 6.675364 7.083750 5.446970 4.839775 6.063523 17 H 6.122164 6.393925 4.987897 4.247988 5.332381 18 H 6.307810 6.324630 5.300263 4.292281 5.116742 19 H 6.967982 6.855777 5.990428 4.849034 5.539608 6 7 8 9 10 6 O 0.000000 7 C 4.665373 0.000000 8 H 4.734044 1.088632 0.000000 9 H 5.294229 1.091480 1.779386 0.000000 10 H 5.302020 1.091252 1.780427 1.764642 0.000000 11 C 3.079487 4.848443 5.540445 5.188185 5.187813 12 S 3.068595 6.307642 6.832877 6.718793 6.718538 13 S 4.817751 5.508853 6.409275 5.645581 5.647047 14 C 5.453237 7.160835 7.984329 7.388737 7.296173 15 C 4.852446 7.463917 8.153270 7.715224 7.786240 16 H 6.462888 7.896122 8.778238 8.013981 8.009022 17 H 5.651276 7.399351 8.199675 7.753910 7.412546 18 H 5.196651 7.685638 8.379871 7.800432 8.108404 19 H 5.428298 8.406231 9.053463 8.720746 8.702707 11 12 13 14 15 11 C 0.000000 12 S 1.752288 0.000000 13 S 1.752965 2.975494 0.000000 14 C 2.629029 2.710343 1.821926 0.000000 15 C 2.632374 1.824819 2.702916 1.515905 0.000000 16 H 3.565923 3.687338 2.389490 1.090986 2.168350 17 H 3.036791 3.026557 2.411132 1.091146 2.166072 18 H 3.058665 2.413754 3.021231 2.166583 1.091140 19 H 3.560560 2.387844 3.680530 2.168463 1.091104 16 17 18 19 16 H 0.000000 17 H 1.780601 0.000000 18 H 2.438931 3.068713 0.000000 19 H 2.644195 2.438427 1.780308 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5019749 0.4932344 0.3759412 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0943087110 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0856833147 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51512926 A.U. after 10 cycles Convg = 0.5679D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11615369D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017417 0.000042849 0.000011419 2 8 0.000011193 0.000037393 0.000086455 3 7 0.000018042 0.000027702 -0.000045295 4 6 0.000000127 0.000021303 -0.000027149 5 6 -0.000001643 0.000026254 0.000055607 6 8 -0.000008413 0.000038626 0.000103722 7 6 -0.000032290 -0.000006881 -0.000014813 8 1 0.000068451 -0.000039078 -0.000046353 9 1 -0.000033651 0.000000156 0.000027331 10 1 -0.000093440 -0.000043443 0.000018141 11 6 0.000012486 0.000001576 -0.000064602 12 16 0.000002773 -0.000013907 -0.000106238 13 16 0.000019634 -0.000008196 -0.000077403 14 6 -0.000009310 -0.000025417 0.000007911 15 6 0.000025619 -0.000001439 -0.000020483 16 1 0.000013553 -0.000007827 0.000090175 17 1 -0.000087374 -0.000074733 0.000022662 18 1 0.000069836 0.000034549 -0.000018161 19 1 0.000006989 -0.000009488 -0.000002928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106238 RMS 0.000043327 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000008344 Magnitude of corrector gradient = 0.0002735220 Magnitude of analytic gradient = 0.0003271082 Magnitude of difference = 0.0001380828 Angle between gradients (degrees)= 24.5645 Pt 40 Step number 13 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.598418 -0.061680 0.009636 2 8 0 2.530715 1.303975 0.001815 3 7 0 1.481683 -0.682618 0.005319 4 6 0 0.510751 0.326064 0.001066 5 6 0 1.174685 1.625859 -0.011540 6 8 0 0.773789 2.750834 -0.039934 7 6 0 3.959986 -0.657372 0.023970 8 1 0 4.716360 0.125432 0.004087 9 1 0 4.088666 -1.263611 0.922492 10 1 0 4.087421 -1.309769 -0.841457 11 6 0 -0.825412 0.120088 0.008355 12 16 0 -1.992384 1.426834 -0.024702 13 16 0 -1.484098 -1.503743 0.057753 14 6 0 -3.184071 -0.986216 -0.344848 15 6 0 -3.429020 0.355127 0.317510 16 1 0 -3.861004 -1.751294 0.038151 17 1 0 -3.290270 -0.918888 -1.428708 18 1 0 -3.547781 0.249714 1.397026 19 1 0 -4.308435 0.851262 -0.095991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367354 0.000000 3 N 1.277764 2.246560 0.000000 4 C 2.123387 2.244229 1.400060 0.000000 5 C 2.207998 1.393774 2.328862 1.459600 0.000000 6 O 3.352904 2.276386 3.505960 2.439340 1.194610 7 C 1.486244 2.426971 2.478502 3.586766 3.601709 8 H 2.126198 2.483146 3.334078 4.210393 3.846425 9 H 2.121034 3.141235 2.824026 4.022135 4.208651 10 H 2.121136 3.156913 2.810733 4.022234 4.217903 11 C 3.428652 3.558822 2.442751 1.351965 2.503623 12 S 4.826211 4.524844 4.064459 2.734601 3.173343 13 S 4.329988 4.899503 3.077800 2.707551 4.107108 14 C 5.866652 6.166355 4.688715 3.936172 5.092424 15 C 6.049672 6.043047 5.028855 3.952566 4.787184 16 H 6.676806 7.084494 5.448619 4.840355 6.063480 17 H 6.122114 6.393072 4.988366 4.247578 5.331034 18 H 6.308532 6.325045 5.301094 4.292577 5.116592 19 H 6.967729 6.854815 5.990703 4.848691 5.538207 6 7 8 9 10 6 O 0.000000 7 C 4.666027 0.000000 8 H 4.736933 1.088705 0.000000 9 H 5.294379 1.091525 1.779581 0.000000 10 H 5.301990 1.091250 1.780537 1.764554 0.000000 11 C 3.079058 4.848167 5.541775 5.186370 5.186772 12 S 3.066744 6.306900 6.833865 6.716758 6.717151 13 S 4.817574 5.509586 6.411144 5.644567 5.646949 14 C 5.451896 7.161126 7.985883 7.387544 7.295609 15 C 4.850854 7.463828 8.154643 7.713749 7.785369 16 H 6.461932 7.897135 8.780343 8.013560 8.009127 17 H 5.649082 7.398978 8.200587 7.752140 7.411341 18 H 5.195808 7.686004 8.381631 7.799401 8.107965 19 H 5.425912 8.405781 9.054489 8.719020 8.701504 11 12 13 14 15 11 C 0.000000 12 S 1.752285 0.000000 13 S 1.753036 2.975472 0.000000 14 C 2.629056 2.710244 1.822041 0.000000 15 C 2.632413 1.824716 2.702886 1.515888 0.000000 16 H 3.566200 3.687302 2.389842 1.090996 2.168332 17 H 3.036470 3.026244 2.411199 1.091130 2.166020 18 H 3.058840 2.413749 3.021100 2.166548 1.091133 19 H 3.560471 2.387563 3.680566 2.168513 1.091102 16 17 18 19 16 H 0.000000 17 H 1.780538 0.000000 18 H 2.438992 3.068667 0.000000 19 H 2.644143 2.438488 1.780325 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5019713 0.4932490 0.3759522 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.1006039390 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0919787954 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51512808 A.U. after 10 cycles Convg = 0.6277D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11624096D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012888 0.000004089 0.000021352 2 8 0.000003232 0.000008516 0.000096635 3 7 -0.000015928 0.000021131 -0.000046692 4 6 0.000004461 0.000028571 -0.000032942 5 6 0.000010277 0.000024434 0.000056611 6 8 0.000022579 0.000021498 0.000102717 7 6 -0.000002584 -0.000010379 0.000008980 8 1 -0.000021969 -0.000034919 -0.000045269 9 1 0.000007014 0.000019586 0.000001826 10 1 -0.000053347 -0.000040747 0.000010499 11 6 -0.000001368 0.000026613 -0.000071410 12 16 -0.000010017 0.000015470 -0.000109006 13 16 0.000032219 0.000018918 -0.000080958 14 6 -0.000000316 -0.000021481 0.000014634 15 6 0.000014962 0.000001540 -0.000026330 16 1 0.000044039 -0.000017678 0.000101594 17 1 -0.000080752 -0.000075938 0.000010167 18 1 0.000068993 0.000037943 -0.000012103 19 1 -0.000008609 -0.000027167 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109006 RMS 0.000041673 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000005426 Magnitude of corrector gradient = 0.0003687980 Magnitude of analytic gradient = 0.0003146271 Magnitude of difference = 0.0001744044 Angle between gradients (degrees)= 28.1669 Pt 40 Step number 14 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.598000 -0.062626 0.009750 2 8 0 2.530907 1.303100 0.002185 3 7 0 1.480953 -0.682972 0.005097 4 6 0 0.510547 0.326327 0.000828 5 6 0 1.175175 1.625739 -0.011501 6 8 0 0.774975 2.750960 -0.039893 7 6 0 3.959898 -0.657611 0.024007 8 1 0 4.714925 0.126410 0.003954 9 1 0 4.089820 -1.263456 0.922576 10 1 0 4.088348 -1.309774 -0.841448 11 6 0 -0.825666 0.120732 0.008124 12 16 0 -1.992914 1.427259 -0.024815 13 16 0 -1.483924 -1.503208 0.057632 14 6 0 -3.183975 -0.986160 -0.344814 15 6 0 -3.429328 0.355128 0.317521 16 1 0 -3.860475 -1.751532 0.038332 17 1 0 -3.290294 -0.918904 -1.428679 18 1 0 -3.547963 0.249738 1.397060 19 1 0 -4.309011 0.850850 -0.095915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367394 0.000000 3 N 1.277750 2.246529 0.000000 4 C 2.123399 2.244090 1.400139 0.000000 5 C 2.208044 1.393661 2.328931 1.459573 0.000000 6 O 3.352931 2.276262 3.506040 2.439349 1.194608 7 C 1.486263 2.426289 2.479148 3.587018 3.601337 8 H 2.125357 2.480834 3.333719 4.209129 3.844223 9 H 2.121502 3.140786 2.825759 4.023459 4.208930 10 H 2.121569 3.156652 2.812122 4.023297 4.218130 11 C 3.428572 3.558737 2.442629 1.351957 2.503756 12 S 4.826743 4.525605 4.064692 2.734964 3.174329 13 S 4.328934 4.898704 3.076693 2.707091 4.106811 14 C 5.865993 6.166117 4.687848 3.935935 5.092672 15 C 6.049621 6.043383 5.028530 3.952687 4.787918 16 H 6.675711 7.083915 5.447364 4.839911 6.063515 17 H 6.121625 6.393047 4.987602 4.247409 5.331418 18 H 6.308332 6.325180 5.300707 4.292649 5.117173 19 H 6.967955 6.855555 5.990533 4.848981 5.539303 6 7 8 9 10 6 O 0.000000 7 C 4.665423 0.000000 8 H 4.734278 1.088649 0.000000 9 H 5.294344 1.091492 1.779424 0.000000 10 H 5.301933 1.091250 1.780429 1.764633 0.000000 11 C 3.079359 4.848473 5.540595 5.187889 5.188030 12 S 3.068162 6.307539 6.832872 6.718418 6.718630 13 S 4.817684 5.509207 6.409701 5.645549 5.647653 14 C 5.452736 7.160929 7.984490 7.388590 7.296442 15 C 4.852207 7.464077 8.153495 7.715146 7.786563 16 H 6.462658 7.896525 8.778687 8.014193 8.009554 17 H 5.650047 7.398909 8.199308 7.753270 7.412286 18 H 5.196993 7.686126 8.380410 7.800680 8.109022 19 H 5.427750 8.406229 9.053519 8.720548 8.702859 11 12 13 14 15 11 C 0.000000 12 S 1.752303 0.000000 13 S 1.752979 2.975484 0.000000 14 C 2.628954 2.710280 1.821944 0.000000 15 C 2.632437 1.824813 2.702878 1.515895 0.000000 16 H 3.566000 3.687341 2.389568 1.090985 2.168375 17 H 3.036386 3.026303 2.411122 1.091142 2.166034 18 H 3.058870 2.413806 3.021116 2.166577 1.091140 19 H 3.560560 2.387804 3.680527 2.168469 1.091106 16 17 18 19 16 H 0.000000 17 H 1.780590 0.000000 18 H 2.439034 3.068700 0.000000 19 H 2.644163 2.438457 1.780311 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5020297 0.4932261 0.3759423 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0953127683 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0866874915 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51512810 A.U. after 9 cycles Convg = 0.5638D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11620094D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011618 0.000038879 0.000015142 2 8 0.000008040 0.000035499 0.000089933 3 7 0.000013201 0.000028469 -0.000044667 4 6 0.000002937 0.000022188 -0.000027836 5 6 -0.000000514 0.000027126 0.000057515 6 8 -0.000004828 0.000034945 0.000105975 7 6 -0.000024423 -0.000006526 -0.000007545 8 1 0.000054846 -0.000043446 -0.000046146 9 1 -0.000031361 0.000004520 0.000019196 10 1 -0.000091130 -0.000043457 0.000013848 11 6 0.000010246 0.000004273 -0.000067094 12 16 0.000002575 -0.000008849 -0.000110646 13 16 0.000022801 -0.000004040 -0.000079357 14 6 -0.000007809 -0.000025685 0.000010463 15 6 0.000024922 -0.000000766 -0.000023078 16 1 0.000018195 -0.000009791 0.000095164 17 1 -0.000088090 -0.000077626 0.000018935 18 1 0.000072722 0.000036830 -0.000016928 19 1 0.000006051 -0.000012543 -0.000002873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110646 RMS 0.000043543 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000003075 Magnitude of corrector gradient = 0.0002958503 Magnitude of analytic gradient = 0.0003287453 Magnitude of difference = 0.0001002205 Angle between gradients (degrees)= 17.4599 Pt 40 Step number 15 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.598234 -0.062210 0.009607 2 8 0 2.530795 1.303475 0.001593 3 7 0 1.481357 -0.682888 0.005392 4 6 0 0.510648 0.326078 0.001069 5 6 0 1.174912 1.625698 -0.011769 6 8 0 0.774344 2.750786 -0.040360 7 6 0 3.960017 -0.657441 0.023993 8 1 0 4.715647 0.126062 0.004218 9 1 0 4.089252 -1.263576 0.922493 10 1 0 4.088170 -1.309602 -0.841505 11 6 0 -0.825549 0.120314 0.008538 12 16 0 -1.992619 1.427010 -0.024275 13 16 0 -1.484146 -1.503531 0.058044 14 6 0 -3.184026 -0.986092 -0.344880 15 6 0 -3.429265 0.355120 0.317628 16 1 0 -3.860923 -1.751352 0.037806 17 1 0 -3.289936 -0.918561 -1.428760 18 1 0 -3.548201 0.249558 1.397114 19 1 0 -4.308709 0.851152 -0.095948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367373 0.000000 3 N 1.277761 2.246547 0.000000 4 C 2.123406 2.244170 1.400109 0.000000 5 C 2.208017 1.393710 2.328899 1.459597 0.000000 6 O 3.352912 2.276311 3.506006 2.439356 1.194611 7 C 1.486257 2.426595 2.478861 3.586918 3.601501 8 H 2.125773 2.481911 3.333921 4.209754 3.845253 9 H 2.121267 3.141113 2.824781 4.022738 4.208815 10 H 2.121387 3.156643 2.811668 4.022939 4.217999 11 C 3.428645 3.558787 2.442735 1.351968 2.503685 12 S 4.826475 4.525175 4.064611 2.734784 3.173781 13 S 4.329616 4.899206 3.077407 2.707382 4.107010 14 C 5.866324 6.166145 4.688328 3.936000 5.092421 15 C 6.049776 6.043309 5.028833 3.952717 4.787621 16 H 6.676429 7.084303 5.448176 4.840217 6.063543 17 H 6.121502 6.392517 4.987742 4.247114 5.330664 18 H 6.308806 6.325537 5.301207 4.292908 5.117275 19 H 6.967872 6.855139 5.990694 4.848848 5.538692 6 7 8 9 10 6 O 0.000000 7 C 4.665690 0.000000 8 H 4.735508 1.088688 0.000000 9 H 5.294412 1.091514 1.779520 0.000000 10 H 5.301889 1.091249 1.780478 1.764598 0.000000 11 C 3.079193 4.848379 5.541200 5.187073 5.187664 12 S 3.067364 6.307230 6.833309 6.717498 6.718103 13 S 4.817642 5.509622 6.410608 5.645140 5.647787 14 C 5.452127 7.161106 7.985211 7.388085 7.296309 15 C 4.851567 7.464114 8.154158 7.714541 7.786316 16 H 6.462279 7.897084 8.779713 8.014105 8.009770 17 H 5.648905 7.398682 8.199635 7.752409 7.411763 18 H 5.196813 7.686446 8.381324 7.800354 8.109041 19 H 5.426705 8.406074 9.053993 8.719808 8.702430 11 12 13 14 15 11 C 0.000000 12 S 1.752309 0.000000 13 S 1.753018 2.975465 0.000000 14 C 2.628965 2.710222 1.822000 0.000000 15 C 2.632491 1.824773 2.702861 1.515886 0.000000 16 H 3.566159 3.687329 2.389748 1.090990 2.168375 17 H 3.036164 3.026105 2.411152 1.091134 2.165997 18 H 3.059033 2.413829 3.021052 2.166564 1.091137 19 H 3.560541 2.387681 3.680545 2.168490 1.091107 16 17 18 19 16 H 0.000000 17 H 1.780557 0.000000 18 H 2.439089 3.068675 0.000000 19 H 2.644131 2.438477 1.780315 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5020409 0.4932234 0.3759432 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0951128554 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0864877212 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51512738 A.U. after 9 cycles Convg = 0.6551D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11624531D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003303 0.000021953 0.000019864 2 8 0.000002975 0.000023224 0.000094768 3 7 -0.000002234 0.000026594 -0.000044912 4 6 0.000005894 0.000025298 -0.000030022 5 6 0.000003832 0.000026240 0.000058421 6 8 0.000005852 0.000025783 0.000106244 7 6 -0.000009852 -0.000007712 0.000004840 8 1 0.000011241 -0.000044801 -0.000045397 9 1 -0.000013304 0.000013809 0.000005697 10 1 -0.000073625 -0.000042924 0.000009758 11 6 0.000003814 0.000015682 -0.000070284 12 16 -0.000002618 0.000005590 -0.000112522 13 16 0.000029574 0.000008757 -0.000081813 14 6 -0.000002985 -0.000023946 0.000013637 15 6 0.000020971 0.000001105 -0.000026505 16 1 0.000033896 -0.000014134 0.000101749 17 1 -0.000084785 -0.000078999 0.000012401 18 1 0.000074291 0.000039002 -0.000014144 19 1 0.000000366 -0.000020521 -0.000001780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112522 RMS 0.000042584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000926 Magnitude of corrector gradient = 0.0003458154 Magnitude of analytic gradient = 0.0003215016 Magnitude of difference = 0.0000683059 Angle between gradients (degrees)= 10.9853 Pt 40 Step number 16 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.598089 -0.062551 0.009625 2 8 0 2.530838 1.303160 0.001564 3 7 0 1.481114 -0.683044 0.005412 4 6 0 0.510575 0.326120 0.001053 5 6 0 1.175052 1.625615 -0.011843 6 8 0 0.774687 2.750774 -0.040514 7 6 0 3.960000 -0.657507 0.024005 8 1 0 4.715139 0.126438 0.004245 9 1 0 4.089637 -1.263548 0.922494 10 1 0 4.088570 -1.309539 -0.841532 11 6 0 -0.825639 0.120501 0.008576 12 16 0 -1.992776 1.427152 -0.024147 13 16 0 -1.484122 -1.503366 0.058129 14 6 0 -3.183976 -0.986035 -0.344892 15 6 0 -3.429382 0.355123 0.317665 16 1 0 -3.860783 -1.751407 0.037716 17 1 0 -3.289797 -0.918450 -1.428782 18 1 0 -3.548345 0.249512 1.397147 19 1 0 -4.308882 0.851051 -0.095920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367389 0.000000 3 N 1.277757 2.246539 0.000000 4 C 2.123406 2.244118 1.400135 0.000000 5 C 2.208030 1.393668 2.328922 1.459583 0.000000 6 O 3.352925 2.276274 3.506031 2.439349 1.194612 7 C 1.486264 2.426360 2.479087 3.587002 3.601370 8 H 2.125476 2.481100 3.333793 4.209304 3.844478 9 H 2.121424 3.141011 2.825317 4.023156 4.208925 10 H 2.121551 3.156506 2.812229 4.023354 4.218067 11 C 3.428619 3.558745 2.442705 1.351963 2.503707 12 S 4.826634 4.525385 4.064691 2.734899 3.174062 13 S 4.329289 4.898947 3.077065 2.707230 4.106899 14 C 5.866070 6.165999 4.688026 3.935878 5.092422 15 C 6.049773 6.043419 5.028744 3.952765 4.787853 16 H 6.676081 7.084102 5.447781 4.840066 6.063528 17 H 6.121175 6.392279 4.987377 4.246907 5.330559 18 H 6.308823 6.325684 5.301136 4.292992 5.117557 19 H 6.967931 6.855339 5.990641 4.848930 5.539003 6 7 8 9 10 6 O 0.000000 7 C 4.665486 0.000000 8 H 4.734587 1.088667 0.000000 9 H 5.294436 1.091500 1.779464 0.000000 10 H 5.301847 1.091251 1.780437 1.764625 0.000000 11 C 3.079251 4.848492 5.540784 5.187560 5.188174 12 S 3.067750 6.307429 6.832919 6.718016 6.718657 13 S 4.817639 5.509546 6.410148 5.645478 5.648172 14 C 5.452284 7.161034 7.984705 7.388418 7.296658 15 C 4.851972 7.464223 8.153758 7.715022 7.786812 16 H 6.462456 7.896927 8.779173 8.014364 8.010027 17 H 5.648940 7.398530 8.199047 7.752654 7.412025 18 H 5.197285 7.686575 8.380960 7.800860 8.109549 19 H 5.427218 8.406220 9.053622 8.720311 8.702947 11 12 13 14 15 11 C 0.000000 12 S 1.752317 0.000000 13 S 1.752996 2.975472 0.000000 14 C 2.628900 2.710223 1.821966 0.000000 15 C 2.632501 1.824807 2.702846 1.515887 0.000000 16 H 3.566088 3.687346 2.389657 1.090986 2.168397 17 H 3.036032 3.026073 2.411119 1.091139 2.165999 18 H 3.059068 2.413857 3.021021 2.166574 1.091140 19 H 3.560562 2.387759 3.680527 2.168476 1.091108 16 17 18 19 16 H 0.000000 17 H 1.780578 0.000000 18 H 2.439128 3.068690 0.000000 19 H 2.644132 2.438481 1.780313 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5020755 0.4932171 0.3759422 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0952542671 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0866291022 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51512705 A.U. after 8 cycles Convg = 0.8145D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11624303D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005661 0.000034090 0.000017953 2 8 0.000005082 0.000032348 0.000093269 3 7 0.000007948 0.000028839 -0.000044270 4 6 0.000005109 0.000023722 -0.000028360 5 6 0.000000344 0.000027732 0.000059138 6 8 -0.000001989 0.000030575 0.000107948 7 6 -0.000018192 -0.000006456 -0.000002275 8 1 0.000039242 -0.000046886 -0.000045865 9 1 -0.000026720 0.000007590 0.000012276 10 1 -0.000087445 -0.000042853 0.000011273 11 6 0.000007786 0.000008140 -0.000069251 12 16 0.000001811 -0.000003224 -0.000114352 13 16 0.000025798 0.000000417 -0.000081473 14 6 -0.000005910 -0.000025590 0.000012306 15 6 0.000024350 0.000000006 -0.000025493 16 1 0.000024664 -0.000011503 0.000099994 17 1 -0.000088048 -0.000080197 0.000016228 18 1 0.000075741 0.000038932 -0.000016264 19 1 0.000004768 -0.000015681 -0.000002781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114352 RMS 0.000043835 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000385 Magnitude of corrector gradient = 0.0003164488 Magnitude of analytic gradient = 0.0003309465 Magnitude of difference = 0.0000443493 Angle between gradients (degrees)= 7.4258 Pt 40 Step number 17 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03916 NET REACTION COORDINATE UP TO THIS POINT = 3.82132 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 17 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.599993 -0.054399 0.011907 2 8 0 2.530302 1.311025 0.013973 3 7 0 1.484513 -0.677457 -0.000075 4 6 0 0.511958 0.328629 -0.001982 5 6 0 1.172690 1.630046 -0.003158 6 8 0 0.768718 2.754048 -0.024732 7 6 0 3.958004 -0.657751 0.023583 8 1 0 4.724435 0.115227 -0.002273 9 1 0 4.082059 -1.262744 0.923661 10 1 0 4.072364 -1.315804 -0.839551 11 6 0 -0.823612 0.119745 -0.000722 12 16 0 -1.990447 1.425633 -0.040526 13 16 0 -1.480512 -1.504878 0.046233 14 6 0 -3.184649 -0.989812 -0.343366 15 6 0 -3.424253 0.355327 0.313675 16 1 0 -3.857866 -1.752108 0.052034 17 1 0 -3.302237 -0.930204 -1.426608 18 1 0 -3.535699 0.255222 1.394467 19 1 0 -4.305762 0.850256 -0.096542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367204 0.000000 3 N 1.277748 2.246761 0.000000 4 C 2.122922 2.244788 1.399313 0.000000 5 C 2.207889 1.394696 2.328478 1.459539 0.000000 6 O 3.352952 2.277497 3.505453 2.439078 1.194588 7 C 1.486056 2.431976 2.473682 3.584527 3.604539 8 H 2.131251 2.498884 3.335483 4.217880 3.861291 9 H 2.118469 3.140027 2.818349 4.016828 4.206144 10 H 2.117545 3.163336 2.794490 4.010259 4.217308 11 C 3.428055 3.559228 2.441920 1.351807 2.503246 12 S 4.823420 4.522530 4.062016 2.732568 3.169955 13 S 4.330772 4.900713 3.078660 2.708138 4.107270 14 C 5.870546 6.171079 4.692174 3.939509 5.095666 15 C 6.045699 6.038204 5.026039 3.948937 4.780918 16 H 6.677407 7.084697 5.449643 4.840221 6.062055 17 H 6.137807 6.412246 5.001186 4.261725 5.348464 18 H 6.297146 6.310059 5.293124 4.282404 5.100238 19 H 6.965603 6.852467 5.989199 4.846799 5.534459 6 7 8 9 10 6 O 0.000000 7 C 4.670573 0.000000 8 H 4.755164 1.088844 0.000000 9 H 5.292664 1.091579 1.780113 0.000000 10 H 5.304876 1.091381 1.781595 1.764036 0.000000 11 C 3.078254 4.844476 5.548050 5.179900 5.170591 12 S 3.062340 6.303068 6.841657 6.710615 6.701611 13 S 4.816900 5.504143 6.413148 5.636551 5.626259 14 C 5.454093 7.159777 7.993189 7.381389 7.281257 15 C 4.842457 7.457090 8.158345 7.702918 7.766715 16 H 6.458840 7.892163 8.783267 8.002600 7.992110 17 H 5.666714 7.408669 8.218828 7.756428 7.407973 18 H 5.175545 7.672576 8.378562 7.781780 8.083413 19 H 5.420326 8.401092 9.060554 8.709830 8.685441 11 12 13 14 15 11 C 0.000000 12 S 1.751694 0.000000 13 S 1.753032 2.975811 0.000000 14 C 2.631163 2.711495 1.822406 0.000000 15 C 2.630147 1.823955 2.703704 1.516084 0.000000 16 H 3.565573 3.686985 2.390181 1.091172 2.167432 17 H 3.046165 3.031829 2.412093 1.091235 2.167040 18 H 3.052920 2.411819 3.023157 2.166428 1.091124 19 H 3.559241 2.386395 3.680907 2.168794 1.091006 16 17 18 19 16 H 0.000000 17 H 1.780628 0.000000 18 H 2.436245 3.068909 0.000000 19 H 2.644804 2.438479 1.780498 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5001758 0.4938145 0.3761196 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.1938734915 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.1852464019 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51512911 A.U. after 12 cycles Convg = 0.5134D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11540506D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084243 -0.000207845 -0.000005826 2 8 0.000008307 -0.000235929 0.000074466 3 7 -0.000115448 -0.000019335 -0.000082553 4 6 -0.000054780 0.000090758 -0.000072240 5 6 0.000078964 0.000028969 0.000002411 6 8 0.000290921 -0.000048999 0.000026336 7 6 0.000081143 -0.000034321 -0.000037624 8 1 -0.000371058 0.000101924 -0.000046852 9 1 0.000265579 0.000071670 0.000034300 10 1 0.000208647 0.000037510 0.000114449 11 6 -0.000035802 0.000152576 -0.000056879 12 16 -0.000142213 0.000060633 -0.000005477 13 16 0.000006055 0.000112539 -0.000045198 14 6 -0.000014856 -0.000016175 -0.000020295 15 6 -0.000081405 -0.000005556 0.000020320 16 1 0.000153628 0.000000414 0.000000053 17 1 -0.000011739 0.000005825 0.000097842 18 1 -0.000054292 -0.000008159 -0.000025276 19 1 -0.000127408 -0.000086497 0.000028043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371058 RMS 0.000108713 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 40 WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.598657 -0.059535 0.010742 2 8 0 2.530940 1.306083 0.008388 3 7 0 1.482036 -0.680573 0.001923 4 6 0 0.511062 0.327783 -0.001068 5 6 0 1.174595 1.627799 -0.007388 6 8 0 0.773437 2.752736 -0.032249 7 6 0 3.958982 -0.657911 0.023897 8 1 0 4.718333 0.121889 0.000594 9 1 0 4.087242 -1.262667 0.923503 10 1 0 4.081547 -1.313021 -0.840177 11 6 0 -0.824905 0.120883 0.003417 12 16 0 -1.992355 1.426793 -0.032527 13 16 0 -1.482164 -1.503519 0.051794 14 6 0 -3.184357 -0.987917 -0.344031 15 6 0 -3.427296 0.355167 0.315735 16 1 0 -3.858831 -1.752072 0.045195 17 1 0 -3.296415 -0.924398 -1.427533 18 1 0 -3.542390 0.252354 1.395876 19 1 0 -4.308118 0.850127 -0.096092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367298 0.000000 3 N 1.277735 2.246563 0.000000 4 C 2.123254 2.244342 1.399851 0.000000 5 C 2.208026 1.394068 2.328775 1.459575 0.000000 6 O 3.352931 2.276681 3.505837 2.439306 1.194583 7 C 1.486174 2.428336 2.477147 3.586136 3.602536 8 H 2.127450 2.487381 3.334301 4.212307 3.850443 9 H 2.120506 3.139743 2.824047 4.021620 4.207715 10 H 2.119965 3.159770 2.804742 4.018047 4.218096 11 C 3.428320 3.558991 2.442194 1.351900 2.503780 12 S 4.825809 4.525090 4.063689 2.734210 3.173421 13 S 4.328957 4.899056 3.076721 2.707288 4.106948 14 C 5.867794 6.168570 4.689283 3.937615 5.094680 15 C 6.047900 6.041463 5.027204 3.951174 4.785540 16 H 6.675703 7.083984 5.447462 4.839824 6.063140 17 H 6.129314 6.402733 4.993635 4.254367 5.340454 18 H 6.303041 6.318292 5.297011 4.288078 5.109887 19 H 6.967240 6.855037 5.989870 4.848336 5.538301 6 7 8 9 10 6 O 0.000000 7 C 4.667266 0.000000 8 H 4.741797 1.088689 0.000000 9 H 5.293225 1.091545 1.779615 0.000000 10 H 5.303463 1.091245 1.780831 1.764407 0.000000 11 C 3.079387 4.846908 5.543239 5.185552 5.180830 12 S 3.067202 6.306155 6.836461 6.716300 6.712016 13 S 4.817728 5.506533 6.410205 5.642355 5.637976 14 C 5.454707 7.160417 7.987675 7.386358 7.290076 15 C 4.849287 7.461139 8.155060 7.710710 7.778284 16 H 6.461981 7.894038 8.779604 8.009432 8.001640 17 H 5.659667 7.403949 8.207950 7.756300 7.411500 18 H 5.188238 7.679942 8.378746 7.792927 8.097824 19 H 5.426435 8.404375 9.056296 8.716968 8.695939 11 12 13 14 15 11 C 0.000000 12 S 1.752037 0.000000 13 S 1.753000 2.975589 0.000000 14 C 2.630052 2.710854 1.822082 0.000000 15 C 2.631515 1.824479 2.703316 1.515977 0.000000 16 H 3.565727 3.687134 2.389637 1.091029 2.167918 17 H 3.041150 3.028979 2.411492 1.091132 2.166425 18 H 3.056298 2.412935 3.022281 2.166504 1.091111 19 H 3.560123 2.387330 3.680697 2.168575 1.091070 16 17 18 19 16 H 0.000000 17 H 1.780529 0.000000 18 H 2.437662 3.068695 0.000000 19 H 2.644477 2.438281 1.780348 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5011903 0.4934437 0.3759905 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.1196995407 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.1110733953 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51513810 A.U. after 11 cycles Convg = 0.5301D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11579341D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026186 -0.000047360 0.000008806 2 8 0.000010483 -0.000049154 0.000076259 3 7 -0.000038665 0.000002163 -0.000058121 4 6 -0.000008247 0.000037109 -0.000043812 5 6 0.000031898 0.000015444 0.000033130 6 8 0.000090120 0.000014311 0.000069250 7 6 0.000004047 -0.000017712 0.000004410 8 1 -0.000084804 0.000022878 -0.000047582 9 1 0.000071833 0.000038081 0.000022555 10 1 0.000023353 -0.000036273 0.000034083 11 6 -0.000012483 0.000050290 -0.000058287 12 16 -0.000043460 0.000023060 -0.000059777 13 16 0.000021229 0.000037616 -0.000061304 14 6 -0.000002937 -0.000011989 0.000006394 15 6 -0.000013927 -0.000001992 -0.000007972 16 1 0.000051999 -0.000017226 0.000059126 17 1 -0.000055626 -0.000038262 0.000020564 18 1 0.000020385 0.000015786 -0.000006670 19 1 -0.000039011 -0.000036770 0.000008948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090120 RMS 0.000039477 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000021801 Magnitude of corrector gradient = 0.0001410726 Magnitude of analytic gradient = 0.0002980456 Magnitude of difference = 0.0002203431 Angle between gradients (degrees)= 44.3025 Pt 41 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.598017 -0.061477 0.010414 2 8 0 2.531533 1.304241 0.008875 3 7 0 1.480749 -0.681319 0.000554 4 6 0 0.510712 0.328258 -0.002138 5 6 0 1.175793 1.627552 -0.007571 6 8 0 0.776291 2.753082 -0.032151 7 6 0 3.959069 -0.658307 0.024161 8 1 0 4.715790 0.123990 -0.000432 9 1 0 4.089850 -1.261104 0.924747 10 1 0 4.083761 -1.314118 -0.839033 11 6 0 -0.825404 0.122029 0.002895 12 16 0 -1.993558 1.427460 -0.031782 13 16 0 -1.482095 -1.502571 0.051384 14 6 0 -3.184445 -0.987688 -0.344065 15 6 0 -3.428238 0.355012 0.316163 16 1 0 -3.858262 -1.752541 0.044860 17 1 0 -3.296608 -0.923734 -1.427510 18 1 0 -3.543516 0.251835 1.396249 19 1 0 -4.309438 0.849400 -0.095619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367336 0.000000 3 N 1.277728 2.246479 0.000000 4 C 2.123415 2.244188 1.400080 0.000000 5 C 2.208136 1.393855 2.328938 1.459632 0.000000 6 O 3.352945 2.276334 3.506058 2.439509 1.194581 7 C 1.486223 2.426868 2.478540 3.586805 3.601776 8 H 2.125907 2.482752 3.333769 4.210037 3.846080 9 H 2.121480 3.138180 2.828020 4.024353 4.207765 10 H 2.120873 3.159772 2.807314 4.020506 4.219126 11 C 3.428344 3.559028 2.442072 1.351947 2.504296 12 S 4.827139 4.526951 4.064333 2.735049 3.175753 13 S 4.327325 4.897878 3.074977 2.706673 4.106764 14 C 5.866889 6.168461 4.687927 3.937361 5.095526 15 C 6.048363 6.042709 5.027101 3.951881 4.787616 16 H 6.674161 7.083409 5.445596 4.839408 6.063785 17 H 6.128434 6.402679 4.992120 4.253804 5.341128 18 H 6.303740 6.319698 5.297356 4.289300 5.112259 19 H 6.968061 6.856871 5.989876 4.849141 5.540851 6 7 8 9 10 6 O 0.000000 7 C 4.665922 0.000000 8 H 4.736326 1.088678 0.000000 9 H 5.292355 1.091569 1.779394 0.000000 10 H 5.304011 1.091210 1.780693 1.764587 0.000000 11 C 3.080438 4.847738 5.541196 5.188699 5.183750 12 S 3.070723 6.307720 6.834864 6.719463 6.715781 13 S 4.818493 5.506341 6.407977 5.645143 5.639780 14 C 5.456930 7.160578 7.985464 7.389182 7.292350 15 C 4.852848 7.462197 8.153453 7.713875 7.781427 16 H 6.464183 7.893570 8.777118 8.011754 8.003075 17 H 5.661670 7.404232 8.205657 7.759297 7.414078 18 H 5.192042 7.681131 8.377542 7.796127 8.100868 19 H 5.430716 8.405697 9.054834 8.720288 8.699383 11 12 13 14 15 11 C 0.000000 12 S 1.752124 0.000000 13 S 1.752975 2.975499 0.000000 14 C 2.630005 2.710844 1.821944 0.000000 15 C 2.631950 1.824697 2.703367 1.515974 0.000000 16 H 3.565670 3.687195 2.389288 1.091005 2.168019 17 H 3.040810 3.028879 2.411356 1.091111 2.166313 18 H 3.057191 2.413242 3.022592 2.166574 1.091110 19 H 3.560515 2.387787 3.680658 2.168461 1.091099 16 17 18 19 16 H 0.000000 17 H 1.780520 0.000000 18 H 2.437794 3.068638 0.000000 19 H 2.644502 2.437983 1.780278 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5013371 0.4932995 0.3759168 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0677216152 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0590954825 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51513978 A.U. after 10 cycles Convg = 0.5462D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11567597D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004003 0.000018341 0.000010026 2 8 -0.000001695 0.000014757 0.000065624 3 7 0.000008594 0.000025291 -0.000045885 4 6 0.000010283 0.000019130 -0.000029991 5 6 0.000000900 0.000019835 0.000039167 6 8 0.000009064 0.000013133 0.000077792 7 6 -0.000001199 -0.000005646 0.000012527 8 1 0.000012959 -0.000036727 -0.000051936 9 1 -0.000010060 0.000040374 0.000015609 10 1 -0.000053608 -0.000053611 0.000026273 11 6 0.000002428 0.000007134 -0.000051411 12 16 -0.000003345 -0.000001206 -0.000065178 13 16 0.000017200 0.000003258 -0.000064791 14 6 -0.000005262 -0.000014924 0.000007437 15 6 0.000014089 -0.000001065 -0.000013329 16 1 0.000017273 -0.000009470 0.000062091 17 1 -0.000062891 -0.000045748 0.000005475 18 1 0.000046829 0.000018851 -0.000004807 19 1 0.000002443 -0.000011706 0.000005304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077792 RMS 0.000031185 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000003105 Magnitude of corrector gradient = 0.0001197627 Magnitude of analytic gradient = 0.0002354448 Magnitude of difference = 0.0001211587 Angle between gradients (degrees)= 12.3122 Pt 41 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.598152 -0.061010 0.010617 2 8 0 2.531369 1.304676 0.008716 3 7 0 1.481044 -0.681135 0.001175 4 6 0 0.510789 0.328148 -0.001691 5 6 0 1.175492 1.627605 -0.007535 6 8 0 0.775602 2.752988 -0.032323 7 6 0 3.959032 -0.658211 0.024034 8 1 0 4.716368 0.123487 0.000030 9 1 0 4.089173 -1.261798 0.924141 10 1 0 4.083246 -1.313526 -0.839623 11 6 0 -0.825291 0.121759 0.003145 12 16 0 -1.993274 1.427301 -0.032030 13 16 0 -1.482112 -1.502791 0.051658 14 6 0 -3.184391 -0.987757 -0.344042 15 6 0 -3.428010 0.355060 0.316009 16 1 0 -3.858396 -1.752426 0.044934 17 1 0 -3.296435 -0.923951 -1.427517 18 1 0 -3.543246 0.252018 1.396115 19 1 0 -4.309114 0.849562 -0.095813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367320 0.000000 3 N 1.277722 2.246483 0.000000 4 C 2.123365 2.244206 1.400020 0.000000 5 C 2.208101 1.393897 2.328888 1.459607 0.000000 6 O 3.352927 2.276402 3.505991 2.439450 1.194577 7 C 1.486211 2.427217 2.478199 3.586634 3.601950 8 H 2.126262 2.483848 3.333877 4.210556 3.847106 9 H 2.121217 3.138718 2.826902 4.023671 4.207875 10 H 2.120662 3.159586 2.806833 4.019910 4.218727 11 C 3.428326 3.559001 2.442094 1.351935 2.504160 12 S 4.826809 4.526488 4.064172 2.734847 3.175185 13 S 4.327698 4.898137 3.075380 2.706813 4.106792 14 C 5.867064 6.168435 4.688227 3.937406 5.095286 15 C 6.048224 6.042384 5.027090 3.951683 4.787096 16 H 6.674509 7.083521 5.446026 4.839497 6.063612 17 H 6.128544 6.402565 4.992437 4.253902 5.340872 18 H 6.303520 6.319329 5.297181 4.288923 5.111650 19 H 6.967840 6.856403 5.989856 4.848938 5.540221 6 7 8 9 10 6 O 0.000000 7 C 4.666228 0.000000 8 H 4.737611 1.088663 0.000000 9 H 5.292739 1.091534 1.779430 0.000000 10 H 5.303657 1.091224 1.780693 1.764533 0.000000 11 C 3.080175 4.847529 5.541660 5.187911 5.183053 12 S 3.069873 6.307333 6.835221 6.718756 6.714792 13 S 4.818297 5.506371 6.408478 5.644335 5.639451 14 C 5.456362 7.160486 7.985940 7.388377 7.291795 15 C 4.851984 7.461927 8.153794 7.713113 7.780658 16 H 6.463641 7.893663 8.777678 8.011091 8.002796 17 H 5.661089 7.404013 8.206097 7.758327 7.413304 18 H 5.191121 7.680840 8.377756 7.795398 8.100175 19 H 5.429678 8.405354 9.055147 8.719483 8.698501 11 12 13 14 15 11 C 0.000000 12 S 1.752102 0.000000 13 S 1.752978 2.975522 0.000000 14 C 2.630003 2.710833 1.821975 0.000000 15 C 2.631817 1.824637 2.703334 1.515974 0.000000 16 H 3.565675 3.687176 2.389370 1.091010 2.167997 17 H 3.040864 3.028861 2.411386 1.091120 2.166349 18 H 3.056897 2.413152 3.022449 2.166557 1.091112 19 H 3.560409 2.387670 3.680660 2.168493 1.091088 16 17 18 19 16 H 0.000000 17 H 1.780529 0.000000 18 H 2.437787 3.068668 0.000000 19 H 2.644485 2.438095 1.780298 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5013077 0.4933386 0.3759376 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0835216832 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0748955335 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51513948 A.U. after 8 cycles Convg = 0.9879D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11572177D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001321 0.000002994 0.000003469 2 8 0.000009298 0.000003982 0.000067640 3 7 -0.000009274 0.000011608 -0.000050599 4 6 -0.000001264 0.000020298 -0.000033265 5 6 0.000011191 0.000016461 0.000037691 6 8 0.000023615 0.000022860 0.000076243 7 6 -0.000009453 -0.000007855 -0.000000623 8 1 -0.000002039 -0.000013572 -0.000048712 9 1 0.000013225 0.000028921 0.000030461 10 1 -0.000036735 -0.000048192 0.000030053 11 6 0.000000957 0.000017901 -0.000053001 12 16 -0.000010748 0.000005072 -0.000063784 13 16 0.000018529 0.000010340 -0.000063229 14 6 -0.000004803 -0.000013879 0.000006259 15 6 0.000006654 -0.000002095 -0.000010822 16 1 0.000025021 -0.000011536 0.000061431 17 1 -0.000061944 -0.000043663 0.000012086 18 1 0.000038798 0.000017533 -0.000006639 19 1 -0.000009706 -0.000017180 0.000005341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076243 RMS 0.000030159 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000527 Magnitude of corrector gradient = 0.0002506378 Magnitude of analytic gradient = 0.0002276935 Magnitude of difference = 0.0000343667 Angle between gradients (degrees)= 6.1394 Pt 41 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.598025 -0.061408 0.010572 2 8 0 2.531482 1.304300 0.008684 3 7 0 1.480789 -0.681302 0.001061 4 6 0 0.510716 0.328221 -0.001805 5 6 0 1.175724 1.627538 -0.007642 6 8 0 0.776155 2.753035 -0.032469 7 6 0 3.959057 -0.658281 0.024066 8 1 0 4.715856 0.123943 0.000102 9 1 0 4.089626 -1.261753 0.924200 10 1 0 4.083797 -1.313470 -0.839605 11 6 0 -0.825394 0.121972 0.003156 12 16 0 -1.993505 1.427429 -0.031831 13 16 0 -1.482122 -1.502610 0.051756 14 6 0 -3.184392 -0.987706 -0.344030 15 6 0 -3.428220 0.355041 0.316084 16 1 0 -3.858315 -1.752506 0.044818 17 1 0 -3.296351 -0.923809 -1.427504 18 1 0 -3.543557 0.251938 1.396173 19 1 0 -4.309373 0.849430 -0.095787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367329 0.000000 3 N 1.277723 2.246471 0.000000 4 C 2.123398 2.244178 1.400066 0.000000 5 C 2.208123 1.393854 2.328923 1.459621 0.000000 6 O 3.352932 2.276335 3.506039 2.439492 1.194578 7 C 1.486220 2.426918 2.478482 3.586769 3.601794 8 H 2.125952 2.482902 3.333778 4.210099 3.846217 9 H 2.121419 3.138568 2.827568 4.024189 4.207986 10 H 2.120844 3.159430 2.807491 4.020444 4.218836 11 C 3.428334 3.559009 2.442075 1.351944 2.504260 12 S 4.827067 4.526844 4.064302 2.735011 3.175633 13 S 4.327396 4.897920 3.075054 2.706698 4.106763 14 C 5.866866 6.168381 4.687951 3.937335 5.095417 15 C 6.048338 6.042652 5.027088 3.951834 4.787520 16 H 6.674227 7.083422 5.445679 4.839424 6.063744 17 H 6.128251 6.402401 4.992060 4.253699 5.340864 18 H 6.303737 6.319706 5.297294 4.289206 5.112199 19 H 6.968004 6.856757 5.989866 4.849098 5.540714 6 7 8 9 10 6 O 0.000000 7 C 4.665956 0.000000 8 H 4.736500 1.088666 0.000000 9 H 5.292715 1.091543 1.779403 0.000000 10 H 5.303625 1.091220 1.780664 1.764572 0.000000 11 C 3.080377 4.847701 5.541251 5.188490 5.183714 12 S 3.070545 6.307639 6.834883 6.719388 6.715551 13 S 4.818446 5.506368 6.408063 5.644781 5.640014 14 C 5.456753 7.160509 7.985494 7.388833 7.292345 15 C 4.852693 7.462169 8.153479 7.713743 7.781385 16 H 6.464069 7.893609 8.777212 8.011486 8.003255 17 H 5.661326 7.403952 8.205565 7.758696 7.413774 18 H 5.191956 7.681171 8.377547 7.796120 8.100971 19 H 5.430498 8.405623 9.054848 8.720128 8.699236 11 12 13 14 15 11 C 0.000000 12 S 1.752121 0.000000 13 S 1.752974 2.975505 0.000000 14 C 2.629981 2.710823 1.821948 0.000000 15 C 2.631910 1.824683 2.703337 1.515972 0.000000 16 H 3.565671 3.687191 2.389307 1.091005 2.168022 17 H 3.040736 3.028800 2.411357 1.091116 2.166320 18 H 3.057089 2.413221 3.022483 2.166569 1.091112 19 H 3.560491 2.387764 3.680652 2.168472 1.091095 16 17 18 19 16 H 0.000000 17 H 1.780526 0.000000 18 H 2.437833 3.068654 0.000000 19 H 2.644483 2.438044 1.780285 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5013428 0.4933089 0.3759231 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0731286445 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0645025055 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51513934 A.U. after 8 cycles Convg = 0.8267D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11571190D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001307 0.000016043 0.000004793 2 8 0.000005113 0.000015949 0.000065349 3 7 0.000001977 0.000018360 -0.000048162 4 6 0.000004327 0.000017743 -0.000030823 5 6 0.000003947 0.000018365 0.000039046 6 8 0.000008427 0.000020296 0.000078150 7 6 -0.000006989 -0.000005767 0.000003532 8 1 0.000015199 -0.000028438 -0.000049044 9 1 -0.000004499 0.000031137 0.000025558 10 1 -0.000051279 -0.000051129 0.000028168 11 6 0.000003440 0.000009296 -0.000051878 12 16 -0.000003752 0.000000162 -0.000064940 13 16 0.000017666 0.000003661 -0.000064114 14 6 -0.000005245 -0.000014612 0.000006940 15 6 0.000012356 -0.000001626 -0.000012385 16 1 0.000018260 -0.000009998 0.000062688 17 1 -0.000063600 -0.000045633 0.000008568 18 1 0.000044270 0.000018510 -0.000005953 19 1 -0.000000926 -0.000012319 0.000004509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078150 RMS 0.000030664 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000115 Magnitude of corrector gradient = 0.0002125736 Magnitude of analytic gradient = 0.0002315047 Magnitude of difference = 0.0000269120 Angle between gradients (degrees)= 4.9418 Pt 41 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04547 NET REACTION COORDINATE UP TO THIS POINT = 3.86679 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.598047 -0.058510 0.012244 2 8 0 2.532648 1.307175 0.023976 3 7 0 1.480446 -0.677467 -0.008906 4 6 0 0.511111 0.332482 -0.008182 5 6 0 1.176792 1.631616 0.001496 6 8 0 0.778413 2.757663 -0.014784 7 6 0 3.957046 -0.659810 0.024312 8 1 0 4.717985 0.118062 -0.011086 9 1 0 4.089745 -1.255556 0.929456 10 1 0 4.072376 -1.324156 -0.833708 11 6 0 -0.824738 0.124751 -0.008590 12 16 0 -1.994695 1.427864 -0.047626 13 16 0 -1.477899 -1.501295 0.037335 14 6 0 -3.185313 -0.991102 -0.342586 15 6 0 -3.425420 0.354765 0.312993 16 1 0 -3.853211 -1.754711 0.059307 17 1 0 -3.310452 -0.934560 -1.425146 18 1 0 -3.532860 0.256508 1.394353 19 1 0 -4.310021 0.846283 -0.094859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367300 0.000000 3 N 1.277728 2.246556 0.000000 4 C 2.123345 2.244476 1.399859 0.000000 5 C 2.208304 1.394315 2.328986 1.459786 0.000000 6 O 3.353003 2.276568 3.506137 2.439876 1.194551 7 C 1.486131 2.428567 2.476886 3.586107 3.602911 8 H 2.127406 2.488155 3.333846 4.212336 3.851110 9 H 2.121169 3.132417 2.832518 4.025873 4.205017 10 H 2.119231 3.167063 2.795820 4.013546 4.221204 11 C 3.427751 3.559667 2.440783 1.351904 2.505367 12 S 4.827647 4.529518 4.063314 2.735047 3.178405 13 S 4.323840 4.896138 3.071259 2.705729 4.106556 14 C 5.868806 6.173453 4.688177 3.940463 5.101470 15 C 6.045114 6.040629 5.023608 3.949674 4.786203 16 H 6.670686 7.082062 5.441783 4.838206 6.063950 17 H 6.143608 6.423951 5.002453 4.268199 5.362455 18 H 6.292653 6.306522 5.289109 4.280955 5.100176 19 H 6.967893 6.859203 5.988214 4.849208 5.543569 6 7 8 9 10 6 O 0.000000 7 C 4.667372 0.000000 8 H 4.742123 1.088745 0.000000 9 H 5.287952 1.091699 1.779362 0.000000 10 H 5.308679 1.091263 1.781435 1.764583 0.000000 11 C 3.082589 4.845830 5.542727 5.190117 5.173188 12 S 3.075641 6.307677 6.839371 6.721298 6.708271 13 S 4.819998 5.499718 6.404189 5.644017 5.621001 14 C 5.465511 7.159445 7.987631 7.390162 7.281907 15 C 4.853202 7.457446 8.153288 7.710439 7.768568 16 H 6.466757 7.886707 8.773690 8.006052 7.987352 17 H 5.686866 7.415723 8.219694 7.772394 7.416720 18 H 5.179625 7.669116 8.370834 7.785022 8.080988 19 H 5.436170 8.403982 9.057716 8.719119 8.690299 11 12 13 14 15 11 C 0.000000 12 S 1.751693 0.000000 13 S 1.752927 2.975613 0.000000 14 C 2.632299 2.712190 1.822058 0.000000 15 C 2.630565 1.824435 2.704401 1.516178 0.000000 16 H 3.564918 3.687046 2.388893 1.091194 2.167314 17 H 3.050827 3.034769 2.412113 1.091235 2.167188 18 H 3.052791 2.411914 3.025596 2.166628 1.091117 19 H 3.560232 2.387719 3.680966 2.168484 1.091079 16 17 18 19 16 H 0.000000 17 H 1.780684 0.000000 18 H 2.435153 3.068824 0.000000 19 H 2.645300 2.437253 1.780328 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4996468 0.4935324 0.3759028 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0209906959 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0123622122 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51515287 A.U. after 12 cycles Convg = 0.5767D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11428886D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050168 -0.000045898 -0.000027145 2 8 -0.000037515 -0.000139617 0.000008593 3 7 0.000067210 0.000078995 -0.000056485 4 6 -0.000001788 0.000059802 -0.000038347 5 6 -0.000006431 0.000043665 -0.000005817 6 8 0.000072301 -0.000083295 0.000019906 7 6 0.000042047 -0.000027442 -0.000011969 8 1 -0.000092265 -0.000013139 -0.000061592 9 1 0.000068589 0.000102236 0.000026082 10 1 0.000033099 -0.000016893 0.000130575 11 6 0.000005612 0.000033315 -0.000014840 12 16 -0.000048511 -0.000012797 0.000038522 13 16 -0.000038124 0.000018053 -0.000042600 14 6 -0.000030626 -0.000037639 -0.000048105 15 6 -0.000021975 0.000003558 0.000031636 16 1 0.000073945 0.000052423 -0.000054045 17 1 0.000001733 0.000020999 0.000102296 18 1 -0.000022936 -0.000022796 -0.000027440 19 1 -0.000014198 -0.000013529 0.000030776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139617 RMS 0.000051228 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597987 -0.059746 0.010262 2 8 0 2.532418 1.305902 0.021033 3 7 0 1.480411 -0.678704 -0.010337 4 6 0 0.510979 0.331317 -0.008864 5 6 0 1.176732 1.630342 -0.000450 6 8 0 0.778343 2.756357 -0.017254 7 6 0 3.957717 -0.659413 0.024967 8 1 0 4.716931 0.119902 -0.016143 9 1 0 4.092643 -1.248405 0.934386 10 1 0 4.073914 -1.329435 -0.828433 11 6 0 -0.824977 0.124100 -0.006940 12 16 0 -1.994608 1.427828 -0.041132 13 16 0 -1.479082 -1.501614 0.037872 14 6 0 -3.185371 -0.989588 -0.344061 15 6 0 -3.426237 0.354337 0.315057 16 1 0 -3.854438 -1.754210 0.053471 17 1 0 -3.307757 -0.929258 -1.426562 18 1 0 -3.535530 0.253048 1.395902 19 1 0 -4.310075 0.847239 -0.092773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367264 0.000000 3 N 1.277696 2.246411 0.000000 4 C 2.123417 2.244310 1.399980 0.000000 5 C 2.208274 1.394133 2.328951 1.459714 0.000000 6 O 3.352953 2.276415 3.506079 2.439749 1.194532 7 C 1.486164 2.427747 2.477632 3.586460 3.602430 8 H 2.126710 2.485976 3.333597 4.211269 3.848985 9 H 2.121536 3.129378 2.835634 4.026607 4.202813 10 H 2.119878 3.169039 2.796246 4.015508 4.223683 11 C 3.427941 3.559430 2.441172 1.351932 2.505124 12 S 4.827778 4.529095 4.063765 2.735204 3.178060 13 S 4.324608 4.896383 3.072150 2.705949 4.106576 14 C 5.868337 6.172170 4.688022 3.939562 5.100005 15 C 6.046126 6.041316 5.024764 3.950585 4.786968 16 H 6.671347 7.082180 5.442555 4.838406 6.063892 17 H 6.139896 6.418654 4.999502 4.263995 5.356864 18 H 6.295861 6.310211 5.292007 4.284125 5.104131 19 H 6.968110 6.858793 5.988742 4.849307 5.543179 6 7 8 9 10 6 O 0.000000 7 C 4.666657 0.000000 8 H 4.739555 1.088773 0.000000 9 H 5.284726 1.091862 1.779187 0.000000 10 H 5.311544 1.091203 1.781534 1.764780 0.000000 11 C 3.082129 4.846553 5.541918 5.191614 5.175592 12 S 3.074868 6.308020 6.837840 6.720751 6.711878 13 S 4.819681 5.501660 6.404906 5.649069 5.622802 14 C 5.463510 7.160231 7.986544 7.393978 7.283360 15 C 4.853723 7.458862 8.153272 7.712711 7.771418 16 H 6.466288 7.888547 8.774139 8.011739 7.988552 17 H 5.680328 7.413964 8.214964 7.774436 7.416668 18 H 5.183923 7.672079 8.373453 7.788221 8.084279 19 H 5.435295 8.404775 9.056585 8.720806 8.693123 11 12 13 14 15 11 C 0.000000 12 S 1.751831 0.000000 13 S 1.752943 2.975507 0.000000 14 C 2.631618 2.711749 1.821940 0.000000 15 C 2.631206 1.824504 2.704219 1.516110 0.000000 16 H 3.565015 3.686908 2.388800 1.091022 2.167431 17 H 3.047800 3.033090 2.411682 1.091067 2.166770 18 H 3.054781 2.412388 3.025238 2.166616 1.091068 19 H 3.560366 2.387706 3.680856 2.168419 1.091076 16 17 18 19 16 H 0.000000 17 H 1.780423 0.000000 18 H 2.435757 3.068556 0.000000 19 H 2.645096 2.437125 1.780207 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002293 0.4934247 0.3758888 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0279705178 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0193427862 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51515766 A.U. after 10 cycles Convg = 0.9335D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11445946D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014883 -0.000018289 0.000008204 2 8 -0.000002809 -0.000030156 0.000035331 3 7 0.000012230 0.000022011 -0.000043774 4 6 0.000004021 0.000019553 -0.000029110 5 6 0.000005361 0.000008550 0.000016599 6 8 0.000023938 -0.000008764 0.000040937 7 6 0.000050594 -0.000051011 0.000035061 8 1 -0.000063555 -0.000055695 -0.000086527 9 1 0.000026309 0.000144159 -0.000044793 10 1 -0.000013718 -0.000031880 0.000121309 11 6 -0.000004847 0.000010839 -0.000027878 12 16 -0.000006781 0.000012696 -0.000005416 13 16 0.000002958 0.000011808 -0.000043882 14 6 0.000001871 0.000002471 -0.000004809 15 6 0.000001214 -0.000004082 0.000003584 16 1 0.000005740 -0.000016140 0.000007995 17 1 -0.000028422 0.000004593 -0.000011686 18 1 0.000012498 -0.000011936 0.000011230 19 1 -0.000011718 -0.000008728 0.000017625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144159 RMS 0.000036340 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000003017 Magnitude of corrector gradient = 0.0001930101 Magnitude of analytic gradient = 0.0002743575 Magnitude of difference = 0.0001955984 Angle between gradients (degrees)= 45.4737 Pt 42 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597940 -0.060471 0.009714 2 8 0 2.532257 1.305179 0.018847 3 7 0 1.480389 -0.679485 -0.009490 4 6 0 0.510890 0.330556 -0.008184 5 6 0 1.176651 1.629542 -0.001758 6 8 0 0.778183 2.755511 -0.019674 7 6 0 3.958108 -0.659164 0.024995 8 1 0 4.716291 0.120999 -0.017130 9 1 0 4.093857 -1.246649 0.935146 10 1 0 4.075291 -1.330072 -0.827451 11 6 0 -0.825134 0.123677 -0.005161 12 16 0 -1.994480 1.427829 -0.037690 13 16 0 -1.479864 -1.501792 0.039566 14 6 0 -3.185296 -0.988797 -0.344705 15 6 0 -3.426784 0.354248 0.315911 16 1 0 -3.855347 -1.753883 0.050212 17 1 0 -3.305485 -0.926615 -1.427335 18 1 0 -3.537388 0.251576 1.396500 19 1 0 -4.310079 0.847810 -0.092315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367259 0.000000 3 N 1.277681 2.246357 0.000000 4 C 2.123441 2.244225 1.400040 0.000000 5 C 2.208244 1.394025 2.328932 1.459672 0.000000 6 O 3.352930 2.276340 3.506051 2.439669 1.194531 7 C 1.486177 2.427289 2.478042 3.586636 3.602138 8 H 2.126278 2.484669 3.333451 4.210628 3.847725 9 H 2.121605 3.128902 2.836235 4.026798 4.202423 10 H 2.120211 3.168867 2.797470 4.016695 4.224121 11 C 3.428056 3.559297 2.441418 1.351950 2.504952 12 S 4.827795 4.528751 4.064022 2.735280 3.177743 13 S 4.325134 4.896593 3.072733 2.706082 4.106584 14 C 5.867983 6.171297 4.687927 3.939001 5.099009 15 C 6.046739 6.041745 5.025419 3.951060 4.787369 16 H 6.671896 7.082396 5.443158 4.838628 6.063932 17 H 6.137242 6.414949 4.997594 4.261360 5.353107 18 H 6.297841 6.312575 5.293559 4.285783 5.106475 19 H 6.968222 6.858507 5.989074 4.849369 5.542880 6 7 8 9 10 6 O 0.000000 7 C 4.666254 0.000000 8 H 4.738075 1.088701 0.000000 9 H 5.284190 1.091760 1.778964 0.000000 10 H 5.311819 1.091106 1.781322 1.764667 0.000000 11 C 3.081782 4.846973 5.541438 5.192152 5.177230 12 S 3.074203 6.308151 6.836861 6.720646 6.713558 13 S 4.819430 5.502887 6.405388 5.650975 5.625029 14 C 5.462110 7.160555 7.985864 7.395307 7.284616 15 C 4.853908 7.459776 8.153219 7.714037 7.773373 16 H 6.465996 7.889811 8.774548 8.014377 7.990302 17 H 5.675905 7.412190 8.211885 7.773931 7.416096 18 H 5.186462 7.674173 8.374880 7.790599 8.087054 19 H 5.434612 8.405216 9.055897 8.721731 8.694713 11 12 13 14 15 11 C 0.000000 12 S 1.751924 0.000000 13 S 1.752946 2.975479 0.000000 14 C 2.631207 2.711527 1.821902 0.000000 15 C 2.631508 1.824584 2.704024 1.516080 0.000000 16 H 3.565177 3.686983 2.388846 1.091002 2.167597 17 H 3.045954 3.032038 2.411539 1.091055 2.166617 18 H 3.055705 2.412683 3.024727 2.166631 1.091076 19 H 3.560451 2.387762 3.680780 2.168401 1.091084 16 17 18 19 16 H 0.000000 17 H 1.780412 0.000000 18 H 2.436278 3.068543 0.000000 19 H 2.644976 2.437227 1.780202 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5005754 0.4933679 0.3758856 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0342534395 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0256262162 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51515717 A.U. after 10 cycles Convg = 0.7368D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11464974D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005584 0.000003576 0.000007998 2 8 0.000010149 0.000019139 0.000046533 3 7 -0.000012995 -0.000004125 -0.000041448 4 6 -0.000000509 0.000001680 -0.000024708 5 6 0.000007638 -0.000000022 0.000028078 6 8 0.000002829 0.000023059 0.000055239 7 6 0.000013065 -0.000020293 0.000024722 8 1 -0.000011636 -0.000032593 -0.000090730 9 1 0.000015298 0.000102773 0.000008841 10 1 -0.000040813 -0.000070672 0.000069847 11 6 -0.000001753 0.000004494 -0.000034919 12 16 0.000003443 0.000006213 -0.000026070 13 16 0.000015754 0.000003915 -0.000049493 14 6 0.000002145 0.000005307 0.000003284 15 6 0.000008893 -0.000005992 -0.000003757 16 1 -0.000001670 -0.000018607 0.000026292 17 1 -0.000039880 -0.000008264 -0.000022829 18 1 0.000029261 -0.000003580 0.000009105 19 1 -0.000004803 -0.000006008 0.000014016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102773 RMS 0.000030210 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000006392 Magnitude of corrector gradient = 0.0001738343 Magnitude of analytic gradient = 0.0002280801 Magnitude of difference = 0.0001149065 Angle between gradients (degrees)= 29.4715 Pt 42 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597870 -0.059837 0.011116 2 8 0 2.532643 1.305831 0.021463 3 7 0 1.480138 -0.678500 -0.009137 4 6 0 0.510946 0.331776 -0.008340 5 6 0 1.177046 1.630645 -0.000276 6 8 0 0.779037 2.756791 -0.017423 7 6 0 3.957548 -0.659631 0.024616 8 1 0 4.716634 0.119784 -0.011897 9 1 0 4.091376 -1.253054 0.930900 10 1 0 4.075050 -1.325187 -0.831916 11 6 0 -0.825021 0.124576 -0.007018 12 16 0 -1.994893 1.428015 -0.043088 13 16 0 -1.478757 -1.501251 0.038734 14 6 0 -3.185305 -0.990109 -0.343245 15 6 0 -3.426314 0.354569 0.314340 16 1 0 -3.854007 -1.754466 0.055611 17 1 0 -3.308224 -0.931223 -1.425832 18 1 0 -3.535419 0.254507 1.395341 19 1 0 -4.310349 0.846764 -0.093948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367264 0.000000 3 N 1.277686 2.246392 0.000000 4 C 2.123438 2.244310 1.399997 0.000000 5 C 2.208303 1.394138 2.328969 1.459731 0.000000 6 O 3.352963 2.276385 3.506114 2.439805 1.194533 7 C 1.486156 2.427634 2.477713 3.586508 3.602385 8 H 2.126488 2.485485 3.333492 4.211028 3.848573 9 H 2.121398 3.131232 2.834140 4.026579 4.204299 10 H 2.119876 3.166943 2.797988 4.015798 4.222202 11 C 3.427903 3.559506 2.441043 1.351940 2.505307 12 S 4.828055 4.529645 4.063791 2.735357 3.178693 13 S 4.324040 4.896054 3.071525 2.705758 4.106530 14 C 5.868227 6.172462 4.687759 3.939774 5.100597 15 C 6.046030 6.041511 5.024454 3.950527 4.787304 16 H 6.670867 7.082082 5.441966 4.838317 6.064124 17 H 6.140528 6.419876 4.999930 4.265033 5.358454 18 H 6.295406 6.309850 5.291396 4.283616 5.103806 19 H 6.968246 6.859345 5.988603 4.849477 5.543893 6 7 8 9 10 6 O 0.000000 7 C 4.666545 0.000000 8 H 4.739040 1.088591 0.000000 9 H 5.286753 1.091518 1.778903 0.000000 10 H 5.309392 1.091063 1.781012 1.764367 0.000000 11 C 3.082477 4.846540 5.541659 5.191196 5.176192 12 S 3.075872 6.308281 6.837911 6.721567 6.711675 13 S 4.819928 5.501085 6.404153 5.646587 5.624393 14 C 5.464561 7.159951 7.986381 7.392068 7.284492 15 C 4.854454 7.458818 8.152862 7.712345 7.772126 16 H 6.466983 7.887967 8.773440 8.009161 7.990114 17 H 5.682496 7.414109 8.215970 7.772505 7.417592 18 H 5.183808 7.671969 8.372267 7.788226 8.085502 19 H 5.436535 8.404845 9.056580 8.720581 8.693496 11 12 13 14 15 11 C 0.000000 12 S 1.751815 0.000000 13 S 1.752934 2.975516 0.000000 14 C 2.631827 2.711918 1.821944 0.000000 15 C 2.631139 1.824558 2.704257 1.516134 0.000000 16 H 3.565035 3.687036 2.388768 1.091095 2.167461 17 H 3.048613 3.033616 2.411811 1.091133 2.166888 18 H 3.054464 2.412348 3.025381 2.166641 1.091091 19 H 3.560425 2.387839 3.680855 2.168404 1.091088 16 17 18 19 16 H 0.000000 17 H 1.780528 0.000000 18 H 2.435641 3.068647 0.000000 19 H 2.645186 2.437090 1.780243 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5001144 0.4934196 0.3758745 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0161638096 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0075360934 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51515470 A.U. after 10 cycles Convg = 0.8617D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11448465D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013755 -0.000001884 -0.000023838 2 8 -0.000011597 -0.000028059 0.000022868 3 7 0.000017588 0.000021596 -0.000044258 4 6 0.000003072 0.000017174 -0.000024839 5 6 -0.000003194 0.000016799 0.000011357 6 8 0.000018286 -0.000019241 0.000035457 7 6 -0.000032818 0.000027736 -0.000024821 8 1 0.000020165 0.000036061 -0.000070362 9 1 0.000039562 0.000028322 0.000126012 10 1 -0.000021204 -0.000096251 0.000026346 11 6 0.000003670 0.000008537 -0.000021679 12 16 -0.000015717 -0.000007115 0.000005710 13 16 -0.000007343 0.000001001 -0.000044179 14 6 -0.000014495 -0.000014547 -0.000020756 15 6 -0.000002119 -0.000000635 0.000011786 16 1 0.000028832 0.000019947 -0.000014146 17 1 -0.000017750 0.000006738 0.000031798 18 1 0.000009099 -0.000012671 -0.000005657 19 1 -0.000000282 -0.000003508 0.000023202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126012 RMS 0.000030647 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000014299 Magnitude of corrector gradient = 0.0002109608 Magnitude of analytic gradient = 0.0002313785 Magnitude of difference = 0.0001869724 Angle between gradients (degrees)= 49.7463 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0008712246 Current lowest Hessian eigenvalue = 0.0000242842 Pt 42 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597885 -0.060358 0.010086 2 8 0 2.532449 1.305298 0.019487 3 7 0 1.480224 -0.679158 -0.009486 4 6 0 0.510896 0.331050 -0.008476 5 6 0 1.176889 1.629941 -0.001554 6 8 0 0.778714 2.756013 -0.019238 7 6 0 3.957927 -0.659357 0.024956 8 1 0 4.716288 0.120794 -0.013644 9 1 0 4.092457 -1.250100 0.933124 10 1 0 4.076038 -1.327255 -0.829745 11 6 0 -0.825118 0.124086 -0.005898 12 16 0 -1.994727 1.427926 -0.039627 13 16 0 -1.479444 -1.501527 0.039429 14 6 0 -3.185310 -0.989312 -0.343954 15 6 0 -3.426702 0.354385 0.315410 16 1 0 -3.854788 -1.754122 0.052499 17 1 0 -3.306552 -0.928453 -1.426547 18 1 0 -3.536870 0.252781 1.396141 19 1 0 -4.310255 0.847367 -0.092963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367255 0.000000 3 N 1.277679 2.246349 0.000000 4 C 2.123457 2.244241 1.400041 0.000000 5 C 2.208274 1.394052 2.328950 1.459696 0.000000 6 O 3.352938 2.276327 3.506082 2.439732 1.194527 7 C 1.486181 2.427320 2.478022 3.586648 3.602188 8 H 2.126267 2.484613 3.333475 4.210648 3.847729 9 H 2.121610 3.130242 2.835181 4.026689 4.203426 10 H 2.120207 3.167680 2.798412 4.016802 4.223266 11 C 3.428007 3.559377 2.441273 1.351953 2.505125 12 S 4.827996 4.529223 4.063987 2.735371 3.178271 13 S 4.324632 4.896320 3.072184 2.705935 4.106565 14 C 5.868019 6.171718 4.687779 3.939269 5.099658 15 C 6.046560 6.041796 5.025106 3.950966 4.787543 16 H 6.671404 7.082228 5.442586 4.838477 6.064040 17 H 6.138394 6.416743 4.998343 4.262649 5.355112 18 H 6.297176 6.311862 5.292969 4.285263 5.105844 19 H 6.968285 6.858932 5.988897 4.849456 5.543422 6 7 8 9 10 6 O 0.000000 7 C 4.666272 0.000000 8 H 4.738028 1.088686 0.000000 9 H 5.285530 1.091717 1.779012 0.000000 10 H 5.310588 1.091124 1.781232 1.764633 0.000000 11 C 3.082126 4.846881 5.541413 5.191599 5.177495 12 S 3.075095 6.308328 6.837178 6.721002 6.713382 13 S 4.819686 5.502223 6.404829 5.648715 5.625764 14 C 5.463186 7.160363 7.986032 7.393567 7.285422 15 C 4.854414 7.459543 8.152984 7.713216 7.773700 16 H 6.466515 7.889093 8.773998 8.011757 7.991156 17 H 5.678487 7.412956 8.213597 7.772827 7.417402 18 H 5.185917 7.673599 8.373741 7.789715 8.087487 19 H 5.435621 8.405174 9.056086 8.721112 8.694927 11 12 13 14 15 11 C 0.000000 12 S 1.751891 0.000000 13 S 1.752944 2.975477 0.000000 14 C 2.631434 2.711668 1.821902 0.000000 15 C 2.631447 1.824581 2.704143 1.516098 0.000000 16 H 3.565105 3.686970 2.388773 1.091013 2.167529 17 H 3.046899 3.032648 2.411602 1.091059 2.166684 18 H 3.055465 2.412592 3.025106 2.166638 1.091073 19 H 3.560463 2.387795 3.680805 2.168384 1.091084 16 17 18 19 16 H 0.000000 17 H 1.780412 0.000000 18 H 2.436002 3.068538 0.000000 19 H 2.645063 2.437089 1.780193 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004179 0.4933724 0.3758736 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0224151227 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0137877258 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51515562 A.U. after 10 cycles Convg = 0.6883D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11460297D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002517 0.000003062 0.000002828 2 8 0.000005065 0.000012661 0.000037441 3 7 -0.000004155 0.000001440 -0.000038243 4 6 0.000001554 0.000003010 -0.000022703 5 6 0.000003296 0.000001720 0.000022340 6 8 -0.000000002 0.000013482 0.000046512 7 6 0.000008635 -0.000014697 0.000016699 8 1 -0.000004316 -0.000025269 -0.000083400 9 1 0.000013330 0.000090744 0.000021454 10 1 -0.000038256 -0.000067399 0.000066800 11 6 -0.000000933 0.000001888 -0.000029738 12 16 0.000003375 0.000005194 -0.000017586 13 16 0.000010616 0.000001859 -0.000045525 14 6 0.000001281 0.000004108 -0.000000566 15 6 0.000008654 -0.000005011 -0.000000673 16 1 -0.000001157 -0.000014183 0.000016997 17 1 -0.000033273 -0.000002267 -0.000018599 18 1 0.000026281 -0.000006867 0.000009635 19 1 -0.000002511 -0.000003476 0.000016326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090744 RMS 0.000026692 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000003143 Magnitude of corrector gradient = 0.0001897655 Magnitude of analytic gradient = 0.0002015215 Magnitude of difference = 0.0000643294 Angle between gradients (degrees)= 18.6122 Pt 42 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597896 -0.060416 0.010241 2 8 0 2.532367 1.305245 0.018953 3 7 0 1.480274 -0.679308 -0.008618 4 6 0 0.510884 0.330836 -0.007818 5 6 0 1.176787 1.629765 -0.001753 6 8 0 0.778488 2.755790 -0.019937 7 6 0 3.957998 -0.659275 0.024812 8 1 0 4.716265 0.120936 -0.013835 9 1 0 4.092717 -1.250114 0.932829 10 1 0 4.076067 -1.327016 -0.829990 11 6 0 -0.825137 0.123921 -0.005183 12 16 0 -1.994617 1.427892 -0.039087 13 16 0 -1.479647 -1.501615 0.040264 14 6 0 -3.185233 -0.989182 -0.344096 15 6 0 -3.426797 0.354420 0.315382 16 1 0 -3.855072 -1.754009 0.051745 17 1 0 -3.305747 -0.928051 -1.426771 18 1 0 -3.537311 0.252656 1.396071 19 1 0 -4.310183 0.847525 -0.093209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367260 0.000000 3 N 1.277678 2.246354 0.000000 4 C 2.123446 2.244233 1.400039 0.000000 5 C 2.208259 1.394037 2.328942 1.459685 0.000000 6 O 3.352934 2.276331 3.506070 2.439705 1.194530 7 C 1.486177 2.427303 2.478030 3.586639 3.602159 8 H 2.126254 2.484568 3.333475 4.210621 3.847678 9 H 2.121565 3.130450 2.834960 4.026630 4.203546 10 H 2.120201 3.167414 2.798627 4.016835 4.223074 11 C 3.428027 3.559345 2.441334 1.351951 2.505050 12 S 4.827905 4.529017 4.063999 2.735333 3.178041 13 S 4.324848 4.896445 3.072411 2.705993 4.106574 14 C 5.867941 6.171478 4.687806 3.939138 5.099343 15 C 6.046662 6.041818 5.025228 3.950993 4.787490 16 H 6.671639 7.082336 5.442843 4.838563 6.064024 17 H 6.137653 6.415707 4.997902 4.262029 5.354083 18 H 6.297563 6.312320 5.293191 4.285428 5.106178 19 H 6.968257 6.858759 5.988970 4.849427 5.543203 6 7 8 9 10 6 O 0.000000 7 C 4.666257 0.000000 8 H 4.737993 1.088665 0.000000 9 H 5.285748 1.091666 1.778977 0.000000 10 H 5.310321 1.091102 1.781159 1.764575 0.000000 11 C 3.081974 4.846924 5.541410 5.191640 5.177579 12 S 3.074702 6.308247 6.837011 6.721010 6.713289 13 S 4.819574 5.502523 6.405070 5.648997 5.626169 14 C 5.462689 7.160355 7.985932 7.393726 7.285375 15 C 4.854219 7.459706 8.153058 7.713550 7.773806 16 H 6.466321 7.889438 8.774254 8.012338 7.991416 17 H 5.677221 7.412242 8.212761 7.772304 7.416636 18 H 5.186220 7.674088 8.374169 7.790394 8.087906 19 H 5.435202 8.405188 9.055992 8.721328 8.694863 11 12 13 14 15 11 C 0.000000 12 S 1.751906 0.000000 13 S 1.752945 2.975484 0.000000 14 C 2.631333 2.711613 1.821907 0.000000 15 C 2.631450 1.824590 2.704062 1.516090 0.000000 16 H 3.565160 3.687010 2.388823 1.091025 2.167579 17 H 3.046471 3.032358 2.411599 1.091076 2.166675 18 H 3.055482 2.412626 3.024841 2.166634 1.091081 19 H 3.560463 2.387802 3.680789 2.168397 1.091086 16 17 18 19 16 H 0.000000 17 H 1.780442 0.000000 18 H 2.436164 3.068571 0.000000 19 H 2.645017 2.437201 1.780212 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004873 0.4933719 0.3758794 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0282721463 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0196448492 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51515510 A.U. after 9 cycles Convg = 0.7599D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11468103D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005233 0.000007090 -0.000003383 2 8 0.000006532 0.000013392 0.000039210 3 7 -0.000007996 -0.000001086 -0.000041731 4 6 -0.000001027 0.000002769 -0.000024119 5 6 0.000004035 0.000003343 0.000023738 6 8 0.000001486 0.000016090 0.000050141 7 6 -0.000001999 -0.000002227 0.000007745 8 1 0.000003579 -0.000013977 -0.000080441 9 1 0.000018011 0.000072924 0.000046777 10 1 -0.000039145 -0.000077679 0.000053044 11 6 0.000001130 0.000003598 -0.000031574 12 16 0.000000072 0.000001630 -0.000019113 13 16 0.000010921 0.000001171 -0.000047827 14 6 -0.000002161 0.000000205 -0.000002284 15 6 0.000007074 -0.000004437 0.000000199 16 1 0.000005202 -0.000008057 0.000017554 17 1 -0.000034840 -0.000005469 -0.000008655 18 1 0.000025642 -0.000005099 0.000004644 19 1 -0.000001750 -0.000004181 0.000016075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080441 RMS 0.000026204 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000308 Magnitude of corrector gradient = 0.0001894444 Magnitude of analytic gradient = 0.0001978377 Magnitude of difference = 0.0000297623 Angle between gradients (degrees)= 8.4585 Pt 42 Step number 6 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597873 -0.060213 0.010701 2 8 0 2.532504 1.305455 0.019693 3 7 0 1.480186 -0.678985 -0.008416 4 6 0 0.510902 0.331243 -0.007845 5 6 0 1.176926 1.630132 -0.001348 6 8 0 0.778787 2.756218 -0.019325 7 6 0 3.957816 -0.659438 0.024680 8 1 0 4.716377 0.120554 -0.011460 9 1 0 4.091661 -1.252789 0.931090 10 1 0 4.076236 -1.324891 -0.831845 11 6 0 -0.825100 0.124225 -0.005742 12 16 0 -1.994758 1.427958 -0.040867 13 16 0 -1.479281 -1.501427 0.040132 14 6 0 -3.185225 -0.989627 -0.343548 15 6 0 -3.426662 0.354545 0.314855 16 1 0 -3.854628 -1.754196 0.053606 17 1 0 -3.306606 -0.929635 -1.426213 18 1 0 -3.536737 0.253694 1.395678 19 1 0 -4.310272 0.847177 -0.093825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367262 0.000000 3 N 1.277681 2.246368 0.000000 4 C 2.123448 2.244264 1.400026 0.000000 5 C 2.208281 1.394076 2.328957 1.459707 0.000000 6 O 3.352948 2.276347 3.506095 2.439753 1.194532 7 C 1.486172 2.427415 2.477928 3.586603 3.602243 8 H 2.126317 2.484807 3.333497 4.210751 3.847940 9 H 2.121498 3.131490 2.834030 4.026486 4.204326 10 H 2.120107 3.166536 2.799055 4.016636 4.222308 11 C 3.427979 3.559418 2.441209 1.351948 2.505172 12 S 4.827999 4.529324 4.063926 2.735362 3.178367 13 S 4.324483 4.896267 3.072005 2.705885 4.106559 14 C 5.868009 6.171853 4.687736 3.939384 5.099863 15 C 6.046450 6.041772 5.024922 3.950833 4.787497 16 H 6.671296 7.082236 5.442441 4.838459 6.064094 17 H 6.138688 6.417280 4.998635 4.263209 5.355811 18 H 6.296836 6.311515 5.292531 4.284772 5.105378 19 H 6.968267 6.859044 5.988812 4.849463 5.543547 6 7 8 9 10 6 O 0.000000 7 C 4.666354 0.000000 8 H 4.738291 1.088627 0.000000 9 H 5.286829 1.091586 1.778972 0.000000 10 H 5.309314 1.091095 1.781045 1.764477 0.000000 11 C 3.082211 4.846786 5.541482 5.191181 5.177402 12 S 3.075271 6.308300 6.837361 6.721279 6.712734 13 S 4.819746 5.501928 6.404660 5.647214 5.626303 14 C 5.463503 7.160143 7.986119 7.392363 7.285579 15 C 4.854432 7.459415 8.152933 7.712875 7.773603 16 H 6.466660 7.888828 8.773884 8.010299 7.991679 17 H 5.679374 7.412821 8.214175 7.771464 7.417268 18 H 5.185423 7.673446 8.373271 7.789595 8.087717 19 H 5.435854 8.405070 9.056222 8.720824 8.694600 11 12 13 14 15 11 C 0.000000 12 S 1.751871 0.000000 13 S 1.752941 2.975495 0.000000 14 C 2.631533 2.711742 1.821920 0.000000 15 C 2.631340 1.824582 2.704144 1.516108 0.000000 16 H 3.565112 3.687024 2.388796 1.091053 2.167532 17 H 3.047332 3.032882 2.411686 1.091099 2.166760 18 H 3.055113 2.412520 3.025075 2.166636 1.091085 19 H 3.560455 2.387826 3.680814 2.168396 1.091088 16 17 18 19 16 H 0.000000 17 H 1.780476 0.000000 18 H 2.435947 3.068599 0.000000 19 H 2.645089 2.437143 1.780223 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5003334 0.4933877 0.3758748 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0215188825 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0128914293 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51515401 A.U. after 9 cycles Convg = 0.8474D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11464000D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003281 0.000003919 -0.000012592 2 8 -0.000001803 -0.000002360 0.000031224 3 7 0.000004136 0.000009140 -0.000041792 4 6 0.000002213 0.000008597 -0.000023788 5 6 0.000000224 0.000009195 0.000018049 6 8 0.000007080 0.000000328 0.000042945 7 6 -0.000017830 0.000011324 -0.000008434 8 1 0.000015346 0.000009154 -0.000072995 9 1 0.000024534 0.000048753 0.000082875 10 1 -0.000032568 -0.000083843 0.000039084 11 6 0.000002263 0.000004769 -0.000027095 12 16 -0.000005674 -0.000002231 -0.000009102 13 16 0.000003137 0.000000329 -0.000045942 14 6 -0.000007433 -0.000006069 -0.000009789 15 6 0.000003624 -0.000002691 0.000004765 16 1 0.000014325 0.000003660 0.000004750 17 1 -0.000027544 -0.000000663 0.000007828 18 1 0.000019526 -0.000007940 0.000000926 19 1 -0.000000274 -0.000003370 0.000019082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083843 RMS 0.000025378 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001733 Magnitude of corrector gradient = 0.0001881398 Magnitude of analytic gradient = 0.0001916004 Magnitude of difference = 0.0000701893 Angle between gradients (degrees)= 21.2777 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001651600 Current lowest Hessian eigenvalue = 0.0000974767 Pt 42 Step number 7 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597896 -0.060438 0.010254 2 8 0 2.532372 1.305227 0.018540 3 7 0 1.480269 -0.679334 -0.008295 4 6 0 0.510881 0.330816 -0.007713 5 6 0 1.176792 1.629746 -0.002059 6 8 0 0.778499 2.755770 -0.020468 7 6 0 3.958017 -0.659269 0.024815 8 1 0 4.716260 0.121055 -0.012169 9 1 0 4.092141 -1.251518 0.932012 10 1 0 4.076732 -1.325687 -0.830957 11 6 0 -0.825143 0.123912 -0.005003 12 16 0 -1.994620 1.427886 -0.039096 13 16 0 -1.479673 -1.501611 0.040711 14 6 0 -3.185212 -0.989212 -0.343915 15 6 0 -3.426847 0.354471 0.315366 16 1 0 -3.855104 -1.753985 0.051926 17 1 0 -3.305587 -0.928204 -1.426608 18 1 0 -3.537493 0.252845 1.396053 19 1 0 -4.310181 0.847529 -0.093392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367261 0.000000 3 N 1.277681 2.246357 0.000000 4 C 2.123449 2.244235 1.400041 0.000000 5 C 2.208260 1.394035 2.328945 1.459688 0.000000 6 O 3.352935 2.276327 3.506075 2.439710 1.194531 7 C 1.486183 2.427293 2.478051 3.586653 3.602156 8 H 2.126243 2.484466 3.333508 4.210610 3.847608 9 H 2.121575 3.131175 2.834335 4.026449 4.203979 10 H 2.120247 3.166765 2.799316 4.017092 4.222713 11 C 3.428034 3.559349 2.441339 1.351952 2.505052 12 S 4.827914 4.529020 4.064010 2.735339 3.178046 13 S 4.324868 4.896461 3.072425 2.706000 4.106584 14 C 5.867912 6.171433 4.687789 3.939112 5.099302 15 C 6.046716 6.041881 5.025265 3.951030 4.787544 16 H 6.671660 7.082354 5.442858 4.838572 6.064036 17 H 6.137484 6.415483 4.997795 4.261903 5.353893 18 H 6.297745 6.312552 5.293306 4.285554 5.106375 19 H 6.968262 6.858757 5.988978 4.849430 5.543201 6 7 8 9 10 6 O 0.000000 7 C 4.666249 0.000000 8 H 4.737906 1.088672 0.000000 9 H 5.286379 1.091675 1.779034 0.000000 10 H 5.309757 1.091124 1.781144 1.764596 0.000000 11 C 3.081977 4.846945 5.541408 5.191290 5.178022 12 S 3.074705 6.308264 6.836991 6.720932 6.713458 13 S 4.819582 5.502569 6.405110 5.648193 5.627112 14 C 5.462647 7.160345 7.985988 7.393014 7.286031 15 C 4.854272 7.459779 8.153033 7.713277 7.774360 16 H 6.466329 7.889487 8.774290 8.011600 7.992305 17 H 5.677028 7.412078 8.212893 7.771358 7.416968 18 H 5.186420 7.674303 8.374062 7.790364 8.088743 19 H 5.435197 8.405208 9.055993 8.721037 8.695239 11 12 13 14 15 11 C 0.000000 12 S 1.751910 0.000000 13 S 1.752947 2.975482 0.000000 14 C 2.631317 2.711602 1.821908 0.000000 15 C 2.631474 1.824592 2.704063 1.516088 0.000000 16 H 3.565166 3.687003 2.388826 1.091020 2.167578 17 H 3.046393 3.032323 2.411593 1.091072 2.166664 18 H 3.055557 2.412640 3.024845 2.166632 1.091080 19 H 3.560467 2.387799 3.680790 2.168395 1.091086 16 17 18 19 16 H 0.000000 17 H 1.780434 0.000000 18 H 2.436170 3.068562 0.000000 19 H 2.645013 2.437192 1.780208 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004947 0.4933679 0.3758778 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0270059269 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0183786467 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51515404 A.U. after 9 cycles Convg = 0.8292D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11471852D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003647 0.000005491 -0.000000397 2 8 0.000005471 0.000012746 0.000039012 3 7 -0.000005060 0.000001140 -0.000040120 4 6 -0.000000113 0.000003755 -0.000023786 5 6 0.000003464 0.000003375 0.000023299 6 8 0.000000534 0.000014902 0.000049150 7 6 0.000001910 -0.000008127 0.000010801 8 1 0.000001643 -0.000018849 -0.000078456 9 1 0.000013898 0.000076789 0.000034699 10 1 -0.000038756 -0.000070332 0.000057238 11 6 0.000000093 0.000003013 -0.000031561 12 16 0.000001451 0.000002900 -0.000020352 13 16 0.000010654 0.000001802 -0.000047300 14 6 -0.000000530 0.000001125 -0.000001197 15 6 0.000008349 -0.000004409 -0.000000581 16 1 0.000003417 -0.000010456 0.000019231 17 1 -0.000035157 -0.000005950 -0.000011347 18 1 0.000026905 -0.000004694 0.000005969 19 1 -0.000001822 -0.000004220 0.000015697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078456 RMS 0.000025722 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001202 Magnitude of corrector gradient = 0.0001834503 Magnitude of analytic gradient = 0.0001941995 Magnitude of difference = 0.0000420406 Angle between gradients (degrees)= 12.3614 Pt 42 Step number 8 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597897 -0.060389 0.010488 2 8 0 2.532369 1.305280 0.018533 3 7 0 1.480271 -0.679299 -0.007791 4 6 0 0.510881 0.330839 -0.007382 5 6 0 1.176777 1.629780 -0.002008 6 8 0 0.778463 2.755796 -0.020594 7 6 0 3.957992 -0.659278 0.024698 8 1 0 4.716298 0.120989 -0.011608 9 1 0 4.091961 -1.252308 0.931350 10 1 0 4.076738 -1.324961 -0.831627 11 6 0 -0.825138 0.123922 -0.004827 12 16 0 -1.994604 1.427886 -0.039419 13 16 0 -1.479655 -1.501599 0.041082 14 6 0 -3.185166 -0.989294 -0.343815 15 6 0 -3.426843 0.354529 0.315168 16 1 0 -3.855100 -1.753988 0.052147 17 1 0 -3.305457 -0.928524 -1.426547 18 1 0 -3.537517 0.253122 1.395877 19 1 0 -4.310166 0.847496 -0.093727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367264 0.000000 3 N 1.277682 2.246366 0.000000 4 C 2.123444 2.244242 1.400035 0.000000 5 C 2.208259 1.394042 2.328946 1.459690 0.000000 6 O 3.352939 2.276338 3.506077 2.439711 1.194534 7 C 1.486179 2.427329 2.478014 3.586633 3.602174 8 H 2.126267 2.484552 3.333519 4.210652 3.847695 9 H 2.121530 3.131584 2.833946 4.026377 4.204271 10 H 2.120206 3.166388 2.799504 4.017013 4.222385 11 C 3.428027 3.559355 2.441329 1.351950 2.505051 12 S 4.827890 4.529004 4.063987 2.735324 3.178021 13 S 4.324864 4.896470 3.072414 2.705995 4.106582 14 C 5.867897 6.171432 4.687784 3.939124 5.099306 15 C 6.046691 6.041865 5.025224 3.950983 4.787502 16 H 6.671670 7.082374 5.442861 4.838578 6.064042 17 H 6.137452 6.415478 4.997818 4.261978 5.353938 18 H 6.297690 6.312498 5.293193 4.285406 5.106255 19 H 6.968245 6.858750 5.988961 4.849421 5.543187 6 7 8 9 10 6 O 0.000000 7 C 4.666282 0.000000 8 H 4.738020 1.088652 0.000000 9 H 5.286811 1.091627 1.779020 0.000000 10 H 5.309328 1.091112 1.781078 1.764539 0.000000 11 C 3.081971 4.846917 5.541441 5.191176 5.177958 12 S 3.074671 6.308230 6.837029 6.721021 6.713193 13 S 4.819576 5.502524 6.405108 5.647799 5.627284 14 C 5.462648 7.160267 7.986002 7.392686 7.286006 15 C 4.854216 7.459756 8.153041 7.713237 7.774288 16 H 6.466324 7.889458 8.774308 8.011271 7.992445 17 H 5.677088 7.411902 8.212922 7.770863 7.416731 18 H 5.186275 7.674325 8.374004 7.790446 8.088820 19 H 5.435173 8.405167 9.056026 8.720992 8.695069 11 12 13 14 15 11 C 0.000000 12 S 1.751905 0.000000 13 S 1.752945 2.975489 0.000000 14 C 2.631329 2.711615 1.821914 0.000000 15 C 2.631434 1.824592 2.704048 1.516089 0.000000 16 H 3.565173 3.687025 2.388841 1.091034 2.167586 17 H 3.046459 3.032348 2.411618 1.091087 2.166687 18 H 3.055432 2.412618 3.024784 2.166629 1.091084 19 H 3.560461 2.387808 3.680790 2.168402 1.091087 16 17 18 19 16 H 0.000000 17 H 1.780458 0.000000 18 H 2.436178 3.068586 0.000000 19 H 2.645011 2.437231 1.780221 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004783 0.4933743 0.3758800 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0283000604 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0196727748 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51515351 A.U. after 8 cycles Convg = 0.8637D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11474348D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001895 0.000006243 -0.000006444 2 8 0.000003246 0.000007265 0.000037414 3 7 -0.000002946 0.000003769 -0.000042268 4 6 0.000000598 0.000005822 -0.000024576 5 6 0.000002774 0.000006274 0.000022103 6 8 0.000003979 0.000010420 0.000048628 7 6 -0.000007424 0.000001900 0.000001722 8 1 0.000007683 -0.000006799 -0.000074526 9 1 0.000018727 0.000061469 0.000057355 10 1 -0.000036582 -0.000076752 0.000047068 11 6 0.000001545 0.000004439 -0.000031030 12 16 -0.000002423 0.000000426 -0.000017747 13 16 0.000008354 0.000001052 -0.000047811 14 6 -0.000004167 -0.000002727 -0.000004310 15 6 0.000006037 -0.000003665 0.000001218 16 1 0.000009307 -0.000004043 0.000015562 17 1 -0.000033635 -0.000005900 -0.000001675 18 1 0.000024268 -0.000004823 0.000002825 19 1 -0.000001236 -0.000004371 0.000016492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076752 RMS 0.000025057 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000029 Magnitude of corrector gradient = 0.0001900336 Magnitude of analytic gradient = 0.0001891780 Magnitude of difference = 0.0000176591 Angle between gradients (degrees)= 5.3320 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0002676516 Current lowest Hessian eigenvalue = 0.0000390326 Pt 42 Step number 9 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597895 -0.060383 0.010535 2 8 0 2.532385 1.305288 0.018448 3 7 0 1.480260 -0.679281 -0.007651 4 6 0 0.510881 0.330869 -0.007344 5 6 0 1.176794 1.629805 -0.002083 6 8 0 0.778499 2.755827 -0.020731 7 6 0 3.957983 -0.659293 0.024682 8 1 0 4.716302 0.120999 -0.010739 9 1 0 4.091643 -1.253108 0.930857 10 1 0 4.077020 -1.324239 -0.832182 11 6 0 -0.825138 0.123949 -0.004806 12 16 0 -1.994620 1.427893 -0.039576 13 16 0 -1.479633 -1.501578 0.041244 14 6 0 -3.185158 -0.989344 -0.343696 15 6 0 -3.426852 0.354561 0.315115 16 1 0 -3.855073 -1.753996 0.052383 17 1 0 -3.305472 -0.928724 -1.426434 18 1 0 -3.537543 0.253289 1.395835 19 1 0 -4.310175 0.847467 -0.093855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367264 0.000000 3 N 1.277683 2.246367 0.000000 4 C 2.123446 2.244245 1.400035 0.000000 5 C 2.208262 1.394044 2.328948 1.459693 0.000000 6 O 3.352941 2.276338 3.506082 2.439717 1.194534 7 C 1.486181 2.427333 2.478015 3.586636 3.602179 8 H 2.126265 2.484529 3.333531 4.210656 3.847686 9 H 2.121526 3.131959 2.833619 4.026296 4.204511 10 H 2.120216 3.166051 2.799818 4.017099 4.222173 11 C 3.428026 3.559363 2.441320 1.351950 2.505063 12 S 4.827905 4.529037 4.063987 2.735331 3.178056 13 S 4.324837 4.896459 3.072381 2.705987 4.106585 14 C 5.867891 6.171449 4.687770 3.939137 5.099340 15 C 6.046695 6.041888 5.025212 3.950985 4.787528 16 H 6.671646 7.082372 5.442829 4.838572 6.064054 17 H 6.137478 6.415534 4.997839 4.262035 5.354023 18 H 6.297701 6.312521 5.293184 4.285401 5.106265 19 H 6.968250 6.858778 5.988950 4.849427 5.543221 6 7 8 9 10 6 O 0.000000 7 C 4.666286 0.000000 8 H 4.738007 1.088649 0.000000 9 H 5.287155 1.091620 1.779037 0.000000 10 H 5.309014 1.091118 1.781057 1.764534 0.000000 11 C 3.081994 4.846915 5.541444 5.191000 5.178122 12 S 3.074728 6.308245 6.837052 6.721019 6.713215 13 S 4.819595 5.502489 6.405081 5.647324 5.627674 14 C 5.462709 7.160244 7.986037 7.392286 7.286288 15 C 4.854261 7.459762 8.153017 7.713074 7.774494 16 H 6.466362 7.889422 8.774284 8.010799 7.992824 17 H 5.677212 7.411890 8.213097 7.770416 7.416923 18 H 5.186287 7.674358 8.373882 7.790373 8.089142 19 H 5.435236 8.405166 9.056045 8.720837 8.695198 11 12 13 14 15 11 C 0.000000 12 S 1.751904 0.000000 13 S 1.752946 2.975490 0.000000 14 C 2.631342 2.711624 1.821916 0.000000 15 C 2.631435 1.824592 2.704056 1.516090 0.000000 16 H 3.565172 3.687025 2.388839 1.091035 2.167582 17 H 3.046507 3.032384 2.411624 1.091087 2.166690 18 H 3.055432 2.412615 3.024808 2.166629 1.091084 19 H 3.560462 2.387810 3.680792 2.168400 1.091087 16 17 18 19 16 H 0.000000 17 H 1.780459 0.000000 18 H 2.436160 3.068585 0.000000 19 H 2.645016 2.437222 1.780220 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004677 0.4933738 0.3758787 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0270804979 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0184532079 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51515302 A.U. after 8 cycles Convg = 0.7844D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11475459D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000371 0.000005316 -0.000006422 2 8 0.000002169 0.000006108 0.000036481 3 7 -0.000000818 0.000005497 -0.000041479 4 6 0.000001206 0.000006620 -0.000024297 5 6 0.000001984 0.000006900 0.000021476 6 8 0.000004107 0.000008472 0.000047565 7 6 -0.000008433 0.000001611 0.000000612 8 1 0.000009104 -0.000005466 -0.000073022 9 1 0.000017935 0.000059382 0.000057940 10 1 -0.000036024 -0.000075174 0.000046416 11 6 0.000001333 0.000004222 -0.000030587 12 16 -0.000002312 0.000000383 -0.000017386 13 16 0.000007635 0.000001199 -0.000047519 14 6 -0.000004100 -0.000003127 -0.000004707 15 6 0.000006233 -0.000003474 0.000001367 16 1 0.000009540 -0.000003674 0.000014930 17 1 -0.000033100 -0.000005674 -0.000001038 18 1 0.000024207 -0.000004851 0.000002986 19 1 -0.000001037 -0.000004271 0.000016684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075174 RMS 0.000024629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000020 Magnitude of corrector gradient = 0.0001846394 Magnitude of analytic gradient = 0.0001859446 Magnitude of difference = 0.0000181943 Angle between gradients (degrees)= 5.6138 Pt 42 Step number 10 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597908 -0.060456 0.010421 2 8 0 2.532321 1.305215 0.017920 3 7 0 1.480304 -0.679423 -0.007406 4 6 0 0.510873 0.330682 -0.007162 5 6 0 1.176721 1.629644 -0.002390 6 8 0 0.778341 2.755633 -0.021302 7 6 0 3.958064 -0.659217 0.024703 8 1 0 4.716275 0.121192 -0.010828 9 1 0 4.091775 -1.252844 0.931022 10 1 0 4.077241 -1.324315 -0.832036 11 6 0 -0.825153 0.123805 -0.004413 12 16 0 -1.994546 1.427857 -0.038906 13 16 0 -1.479803 -1.501662 0.041634 14 6 0 -3.185136 -0.989188 -0.343825 15 6 0 -3.426927 0.354549 0.315275 16 1 0 -3.855289 -1.753899 0.051711 17 1 0 -3.304972 -0.928197 -1.426590 18 1 0 -3.537873 0.253007 1.395944 19 1 0 -4.310123 0.847616 -0.093771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367266 0.000000 3 N 1.277684 2.246368 0.000000 4 C 2.123444 2.244236 1.400038 0.000000 5 C 2.208252 1.394030 2.328943 1.459685 0.000000 6 O 3.352937 2.276334 3.506073 2.439698 1.194535 7 C 1.486185 2.427300 2.478051 3.586648 3.602151 8 H 2.126248 2.484430 3.333543 4.210619 3.847589 9 H 2.121540 3.131983 2.833591 4.026239 4.204466 10 H 2.120259 3.166012 2.799997 4.017264 4.222227 11 C 3.428049 3.559334 2.441376 1.351951 2.505006 12 S 4.827851 4.528885 4.064013 2.735311 3.177890 13 S 4.325017 4.896556 3.072574 2.706040 4.106596 14 C 5.867847 6.171261 4.687800 3.939020 5.099084 15 C 6.046800 6.041922 5.025349 3.951051 4.787521 16 H 6.671822 7.082435 5.443028 4.838628 6.064027 17 H 6.136934 6.414727 4.997483 4.261481 5.353174 18 H 6.298074 6.312951 5.293478 4.285683 5.106649 19 H 6.968238 6.858638 5.989019 4.849405 5.543048 6 7 8 9 10 6 O 0.000000 7 C 4.666258 0.000000 8 H 4.737902 1.088662 0.000000 9 H 5.287122 1.091643 1.779061 0.000000 10 H 5.309049 1.091128 1.781078 1.764566 0.000000 11 C 3.081882 4.846972 5.541433 5.190990 5.178366 12 S 3.074443 6.308208 6.836906 6.720880 6.713427 13 S 4.819515 5.502763 6.405294 5.647601 5.628098 14 C 5.462312 7.160308 7.985996 7.392441 7.286480 15 C 4.854149 7.459909 8.153069 7.713218 7.774795 16 H 6.466200 7.889712 8.774486 8.011247 7.993159 17 H 5.676167 7.411497 8.212552 7.770173 7.416702 18 H 5.186658 7.674733 8.374207 7.790716 8.089610 19 H 5.434910 8.405207 9.055962 8.720896 8.695413 11 12 13 14 15 11 C 0.000000 12 S 1.751919 0.000000 13 S 1.752948 2.975487 0.000000 14 C 2.631250 2.711565 1.821914 0.000000 15 C 2.631477 1.824596 2.704013 1.516082 0.000000 16 H 3.565200 3.687024 2.388862 1.091026 2.167605 17 H 3.046112 3.032139 2.411593 1.091082 2.166657 18 H 3.055575 2.412659 3.024677 2.166626 1.091084 19 H 3.560464 2.387800 3.680782 2.168403 1.091087 16 17 18 19 16 H 0.000000 17 H 1.780451 0.000000 18 H 2.436265 3.068579 0.000000 19 H 2.644981 2.437262 1.780219 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5005330 0.4933680 0.3758813 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0302176339 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0215904183 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51515279 A.U. after 9 cycles Convg = 0.6271D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11479824D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002458 0.000005755 -0.000003044 2 8 0.000004549 0.000010012 0.000039392 3 7 -0.000003552 0.000003250 -0.000041534 4 6 0.000000033 0.000005584 -0.000024673 5 6 0.000003193 0.000005535 0.000023346 6 8 0.000002918 0.000012998 0.000050125 7 6 -0.000002853 -0.000003609 0.000006172 8 1 0.000004636 -0.000013449 -0.000074048 9 1 0.000015133 0.000066626 0.000044228 10 1 -0.000037580 -0.000071298 0.000050900 11 6 0.000001186 0.000004356 -0.000032458 12 16 -0.000000648 0.000001710 -0.000021409 13 16 0.000009949 0.000001669 -0.000048328 14 6 -0.000002522 -0.000001744 -0.000002318 15 6 0.000006947 -0.000003646 -0.000000142 16 1 0.000007279 -0.000007362 0.000019847 17 1 -0.000035813 -0.000008041 -0.000005269 18 1 0.000026370 -0.000003486 0.000003743 19 1 -0.000001683 -0.000004860 0.000015470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074048 RMS 0.000025045 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000216 Magnitude of corrector gradient = 0.0001831969 Magnitude of analytic gradient = 0.0001890857 Magnitude of difference = 0.0000194436 Angle between gradients (degrees)= 5.7069 Pt 42 Step number 11 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597908 -0.060422 0.010562 2 8 0 2.532328 1.305252 0.017903 3 7 0 1.480302 -0.679390 -0.007106 4 6 0 0.510874 0.330713 -0.006987 5 6 0 1.176721 1.629679 -0.002379 6 8 0 0.778338 2.755666 -0.021393 7 6 0 3.958045 -0.659230 0.024638 8 1 0 4.716302 0.121151 -0.010213 9 1 0 4.091555 -1.253557 0.930498 10 1 0 4.077335 -1.323675 -0.832589 11 6 0 -0.825149 0.123824 -0.004333 12 16 0 -1.994545 1.427859 -0.039164 13 16 0 -1.479777 -1.501646 0.041867 14 6 0 -3.185111 -0.989257 -0.343722 15 6 0 -3.426924 0.354592 0.315145 16 1 0 -3.855267 -1.753907 0.051947 17 1 0 -3.304934 -0.928463 -1.426506 18 1 0 -3.537880 0.253227 1.395831 19 1 0 -4.310120 0.847583 -0.093998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367268 0.000000 3 N 1.277684 2.246373 0.000000 4 C 2.123442 2.244242 1.400035 0.000000 5 C 2.208253 1.394035 2.328945 1.459687 0.000000 6 O 3.352940 2.276340 3.506076 2.439702 1.194537 7 C 1.486183 2.427324 2.478028 3.586638 3.602165 8 H 2.126263 2.484478 3.333553 4.210648 3.847643 9 H 2.121517 3.132334 2.833268 4.026172 4.204707 10 H 2.120239 3.165697 2.800197 4.017245 4.221979 11 C 3.428044 3.559342 2.441365 1.351949 2.505012 12 S 4.827844 4.528893 4.063999 2.735305 3.177895 13 S 4.325000 4.896554 3.072551 2.706033 4.106596 14 C 5.867841 6.171276 4.687793 3.939037 5.099110 15 C 6.046785 6.041920 5.025319 3.951025 4.787507 16 H 6.671812 7.082442 5.443011 4.838626 6.064034 17 H 6.136954 6.414783 4.997521 4.261567 5.353267 18 H 6.298034 6.312912 5.293407 4.285593 5.106571 19 H 6.968231 6.858649 5.989004 4.849403 5.543058 6 7 8 9 10 6 O 0.000000 7 C 4.666280 0.000000 8 H 4.737970 1.088653 0.000000 9 H 5.287472 1.091619 1.779064 0.000000 10 H 5.308713 1.091126 1.781040 1.764538 0.000000 11 C 3.081891 4.846953 5.541455 5.190863 5.178379 12 S 3.074455 6.308196 6.836944 6.720926 6.713285 13 S 4.819522 5.502714 6.405278 5.647207 5.628307 14 C 5.462351 7.160257 7.986023 7.392114 7.286559 15 C 4.854137 7.459892 8.153067 7.713127 7.774817 16 H 6.466214 7.889671 8.774481 8.010879 7.993352 17 H 5.676290 7.411422 8.212662 7.769762 7.416659 18 H 5.186565 7.674740 8.374122 7.790712 8.089745 19 H 5.434929 8.405183 9.055993 8.720809 8.695359 11 12 13 14 15 11 C 0.000000 12 S 1.751916 0.000000 13 S 1.752948 2.975492 0.000000 14 C 2.631265 2.711577 1.821918 0.000000 15 C 2.631455 1.824595 2.704012 1.516083 0.000000 16 H 3.565201 3.687034 2.388868 1.091033 2.167606 17 H 3.046182 3.032176 2.411609 1.091089 2.166671 18 H 3.055506 2.412644 3.024663 2.166624 1.091085 19 H 3.560462 2.387805 3.680784 2.168406 1.091087 16 17 18 19 16 H 0.000000 17 H 1.780463 0.000000 18 H 2.436257 3.068590 0.000000 19 H 2.644984 2.437276 1.780225 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5005172 0.4933715 0.3758818 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0302788115 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0216515866 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51515236 A.U. after 8 cycles Convg = 0.7962D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11481340D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000951 0.000005843 -0.000005974 2 8 0.000002689 0.000006515 0.000038140 3 7 -0.000002080 0.000005376 -0.000042395 4 6 0.000000991 0.000007041 -0.000025026 5 6 0.000002735 0.000007158 0.000022372 6 8 0.000004872 0.000009799 0.000049289 7 6 -0.000007377 0.000000794 0.000001429 8 1 0.000007489 -0.000007455 -0.000071451 9 1 0.000017371 0.000058761 0.000054835 10 1 -0.000036028 -0.000073311 0.000046359 11 6 0.000001402 0.000004937 -0.000031905 12 16 -0.000002642 0.000000510 -0.000019711 13 16 0.000008508 0.000001535 -0.000048363 14 6 -0.000004192 -0.000003513 -0.000003875 15 6 0.000006407 -0.000003525 0.000000681 16 1 0.000010218 -0.000004156 0.000017698 17 1 -0.000034803 -0.000007782 -0.000000470 18 1 0.000024869 -0.000003621 0.000002420 19 1 -0.000001381 -0.000004906 0.000015947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073311 RMS 0.000024647 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000034 Magnitude of corrector gradient = 0.0001862771 Magnitude of analytic gradient = 0.0001860786 Magnitude of difference = 0.0000151222 Angle between gradients (degrees)= 4.6547 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001443711 Current lowest Hessian eigenvalue = 0.0000290041 Pt 42 Step number 12 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06494 NET REACTION COORDINATE UP TO THIS POINT = 3.93173 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 12 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597761 -0.059451 0.009857 2 8 0 2.533263 1.306192 0.029725 3 7 0 1.479740 -0.677356 -0.018671 4 6 0 0.511043 0.333426 -0.013854 5 6 0 1.177860 1.631992 0.004588 6 8 0 0.780848 2.758567 -0.006666 7 6 0 3.956946 -0.660281 0.025467 8 1 0 4.716670 0.117960 -0.030188 9 1 0 4.096774 -1.236616 0.942637 10 1 0 4.067416 -1.342460 -0.819246 11 6 0 -0.824890 0.125856 -0.013621 12 16 0 -1.995729 1.428359 -0.046153 13 16 0 -1.477189 -1.500643 0.028284 14 6 0 -3.186117 -0.990555 -0.344465 15 6 0 -3.425353 0.353729 0.314746 16 1 0 -3.851888 -1.755499 0.058202 17 1 0 -3.315221 -0.931899 -1.426339 18 1 0 -3.530907 0.253025 1.396029 19 1 0 -4.311025 0.845657 -0.090332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367309 0.000000 3 N 1.277729 2.246489 0.000000 4 C 2.123513 2.244448 1.400027 0.000000 5 C 2.208422 1.394236 2.329112 1.459884 0.000000 6 O 3.353009 2.276330 3.506303 2.440114 1.194536 7 C 1.486144 2.427737 2.477658 3.586537 3.602537 8 H 2.126700 2.486514 3.333223 4.211175 3.849244 9 H 2.121989 3.121514 2.843546 4.029562 4.198680 10 H 2.119767 3.176434 2.789149 4.013108 4.227955 11 C 3.427745 3.559812 2.440593 1.351963 2.505950 12 S 4.828754 4.531274 4.063702 2.735659 3.180520 13 S 4.322336 4.895104 3.069761 2.705300 4.106489 14 C 5.869049 6.174655 4.687691 3.940966 5.103321 15 C 6.044963 6.040987 5.023369 3.950139 4.787455 16 H 6.669100 7.081308 5.440088 4.837765 6.064350 17 H 6.147127 6.429147 5.003795 4.270416 5.367389 18 H 6.291239 6.304768 5.289004 4.281541 5.100014 19 H 6.968542 6.860815 5.988126 4.849801 5.545736 6 7 8 9 10 6 O 0.000000 7 C 4.666600 0.000000 8 H 4.739626 1.089007 0.000000 9 H 5.278071 1.092206 1.779195 0.000000 10 H 5.317917 1.091380 1.782405 1.765303 0.000000 11 C 3.083766 4.846184 5.541591 5.195531 5.171039 12 S 3.079024 6.308874 6.839130 6.722975 6.710949 13 S 4.820874 5.498731 6.402123 5.654627 5.611236 14 C 5.468714 7.160256 7.986339 7.399842 7.277568 15 C 4.855788 7.457227 8.152736 7.714002 7.765602 16 H 6.468636 7.885332 8.771423 8.014530 7.978465 17 H 5.693223 7.420642 8.219654 7.787333 7.418925 18 H 5.180399 7.666845 8.371073 7.784993 8.073880 19 H 5.439981 8.404796 9.057176 8.723186 8.690078 11 12 13 14 15 11 C 0.000000 12 S 1.751695 0.000000 13 S 1.752926 2.975480 0.000000 14 C 2.632721 2.712408 1.821968 0.000000 15 C 2.630999 1.824528 2.704829 1.516210 0.000000 16 H 3.564740 3.686892 2.388523 1.091115 2.167162 17 H 3.052272 3.035917 2.412003 1.091128 2.167106 18 H 3.053820 2.412069 3.027183 2.166724 1.091080 19 H 3.560496 2.387905 3.681008 2.168335 1.091099 16 17 18 19 16 H 0.000000 17 H 1.780503 0.000000 18 H 2.434539 3.068604 0.000000 19 H 2.645540 2.436442 1.780188 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4995156 0.4934226 0.3758286 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 891.9588504523 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 891.9502214872 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51517057 A.U. after 12 cycles Convg = 0.5166D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11348133D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045079 -0.000019063 -0.000012192 2 8 -0.000049184 -0.000106433 0.000008673 3 7 0.000092508 0.000098193 -0.000034307 4 6 0.000016187 0.000046428 -0.000019494 5 6 -0.000027149 0.000036809 0.000006665 6 8 0.000013317 -0.000095295 0.000026849 7 6 0.000155063 -0.000116803 0.000017772 8 1 -0.000148382 -0.000180867 -0.000102410 9 1 0.000024727 0.000258809 -0.000159283 10 1 -0.000037917 0.000062480 0.000292832 11 6 0.000003194 0.000002202 -0.000008590 12 16 -0.000008201 -0.000004293 0.000030184 13 16 -0.000030973 0.000007577 -0.000044240 14 6 -0.000006201 -0.000014563 -0.000037836 15 6 0.000001663 0.000001521 0.000019409 16 1 0.000026194 0.000021503 -0.000046685 17 1 0.000002306 0.000028824 0.000034069 18 1 0.000007311 -0.000027259 -0.000004233 19 1 0.000010618 0.000000229 0.000032817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292832 RMS 0.000078515 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597816 -0.059790 0.009195 2 8 0 2.532815 1.305764 0.027267 3 7 0 1.480029 -0.678036 -0.017724 4 6 0 0.511003 0.332424 -0.012997 5 6 0 1.177363 1.631078 0.003274 6 8 0 0.779784 2.757399 -0.009120 7 6 0 3.957300 -0.659877 0.025568 8 1 0 4.716420 0.118463 -0.032357 9 1 0 4.097960 -1.233537 0.943997 10 1 0 4.067896 -1.344014 -0.817156 11 6 0 -0.824951 0.125066 -0.011713 12 16 0 -1.995269 1.428182 -0.042358 13 16 0 -1.478084 -1.501110 0.029650 14 6 0 -3.185978 -0.989599 -0.345456 15 6 0 -3.425589 0.353579 0.315772 16 1 0 -3.852944 -1.754980 0.054137 17 1 0 -3.312662 -0.928611 -1.427394 18 1 0 -3.532246 0.251087 1.396761 19 1 0 -4.310661 0.846512 -0.089347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367220 0.000000 3 N 1.277654 2.246295 0.000000 4 C 2.123467 2.244267 1.400022 0.000000 5 C 2.208338 1.394150 2.328960 1.459727 0.000000 6 O 3.352929 2.276332 3.506085 2.439829 1.194497 7 C 1.486125 2.427530 2.477715 3.586518 3.602363 8 H 2.126495 2.486236 3.332994 4.210900 3.848921 9 H 2.121784 3.120596 2.843773 4.029185 4.197721 10 H 2.119722 3.176610 2.789207 4.013552 4.228411 11 C 3.427820 3.559517 2.440890 1.351952 2.505506 12 S 4.828370 4.530274 4.063799 2.735498 3.179441 13 S 4.323284 4.895493 3.070852 2.705575 4.106421 14 C 5.868782 6.173509 4.687868 3.940298 5.101795 15 C 6.045352 6.040899 5.023997 3.950354 4.787152 16 H 6.669932 7.081440 5.441101 4.837954 6.063989 17 H 6.144297 6.424801 5.001985 4.267452 5.362755 18 H 6.292825 6.306569 5.290268 4.282744 5.101627 19 H 6.968368 6.859859 5.988444 4.849594 5.544595 6 7 8 9 10 6 O 0.000000 7 C 4.666432 0.000000 8 H 4.739370 1.088776 0.000000 9 H 5.276959 1.091963 1.778670 0.000000 10 H 5.318477 1.091082 1.781946 1.764870 0.000000 11 C 3.082914 4.846385 5.541414 5.195598 5.171740 12 S 3.077148 6.308540 6.838292 6.721985 6.711733 13 S 4.820204 5.500099 6.403026 5.656845 5.612455 14 C 5.466296 7.160503 7.985846 7.401213 7.277830 15 C 4.854798 7.457772 8.152839 7.714751 7.766445 16 H 6.467437 7.886696 8.772187 8.017520 7.979207 17 H 5.687380 7.418602 8.216365 7.786770 7.417384 18 H 5.181863 7.668332 8.372602 7.786472 8.075143 19 H 5.437881 8.404855 9.056572 8.723491 8.690703 11 12 13 14 15 11 C 0.000000 12 S 1.751769 0.000000 13 S 1.752924 2.975469 0.000000 14 C 2.632169 2.712069 1.821881 0.000000 15 C 2.631118 1.824512 2.704536 1.516167 0.000000 16 H 3.564779 3.686840 2.388516 1.091021 2.167282 17 H 3.050097 3.034522 2.411723 1.091036 2.166886 18 H 3.054362 2.412242 3.026346 2.166684 1.091062 19 H 3.560433 2.387799 3.680893 2.168364 1.091080 16 17 18 19 16 H 0.000000 17 H 1.780372 0.000000 18 H 2.435117 3.068510 0.000000 19 H 2.645346 2.436685 1.780162 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4999491 0.4934216 0.3758632 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0045652811 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 891.9959370235 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51517300 A.U. after 10 cycles Convg = 0.7545D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11373175D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008142 -0.000005734 0.000000443 2 8 0.000011201 0.000010369 0.000030474 3 7 -0.000013782 -0.000009873 -0.000040816 4 6 -0.000005629 -0.000005169 -0.000021370 5 6 0.000005315 -0.000008125 0.000018117 6 8 -0.000000881 0.000016159 0.000040409 7 6 0.000047544 -0.000045928 0.000024948 8 1 -0.000046915 -0.000060586 -0.000119153 9 1 0.000032584 0.000168704 -0.000020505 10 1 -0.000037817 -0.000058023 0.000141965 11 6 -0.000001462 0.000001223 -0.000020298 12 16 0.000005324 0.000004832 0.000008445 13 16 0.000008253 0.000003194 -0.000040564 14 6 0.000003292 0.000014124 -0.000005960 15 6 0.000003772 -0.000007387 0.000006699 16 1 -0.000008620 -0.000015653 -0.000007885 17 1 -0.000020503 0.000020016 -0.000028942 18 1 0.000013853 -0.000020813 0.000011727 19 1 -0.000003673 -0.000001330 0.000022264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168704 RMS 0.000040161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000002040 Magnitude of corrector gradient = 0.0002399867 Magnitude of analytic gradient = 0.0003032120 Magnitude of difference = 0.0001744064 Angle between gradients (degrees)= 35.0691 Pt 43 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597850 -0.060019 0.009013 2 8 0 2.532630 1.305557 0.025903 3 7 0 1.480149 -0.678484 -0.016780 4 6 0 0.510974 0.331842 -0.012218 5 6 0 1.177141 1.630590 0.002578 6 8 0 0.779281 2.756815 -0.010633 7 6 0 3.957523 -0.659661 0.025474 8 1 0 4.716285 0.118878 -0.033289 9 1 0 4.098656 -1.232403 0.944284 10 1 0 4.068257 -1.344416 -0.816623 11 6 0 -0.824999 0.124630 -0.010397 12 16 0 -1.995009 1.428093 -0.040339 13 16 0 -1.478599 -1.501357 0.030919 14 6 0 -3.185897 -0.989117 -0.345919 15 6 0 -3.425807 0.353550 0.316186 16 1 0 -3.853648 -1.754703 0.051989 17 1 0 -3.311048 -0.926993 -1.427988 18 1 0 -3.533246 0.250232 1.397027 19 1 0 -4.310493 0.846968 -0.089186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367236 0.000000 3 N 1.277661 2.246320 0.000000 4 C 2.123454 2.244252 1.400028 0.000000 5 C 2.208306 1.394110 2.328950 1.459707 0.000000 6 O 3.352928 2.276339 3.506070 2.439771 1.194508 7 C 1.486120 2.427427 2.477805 3.586530 3.602263 8 H 2.126396 2.485972 3.332961 4.210753 3.848649 9 H 2.121706 3.120433 2.843774 4.029047 4.197475 10 H 2.119776 3.176532 2.789537 4.013872 4.228511 11 C 3.427881 3.559436 2.441053 1.351948 2.505324 12 S 4.828174 4.529782 4.063859 2.735418 3.178896 13 S 4.323814 4.895789 3.071414 2.705712 4.106440 14 C 5.868639 6.172952 4.687943 3.939942 5.101021 15 C 6.045646 6.040989 5.024377 3.950514 4.787098 16 H 6.670504 7.081696 5.441725 4.838152 6.063950 17 H 6.142613 6.422357 5.000884 4.265786 5.360186 18 H 6.293900 6.307816 5.291077 4.283497 5.102707 19 H 6.968319 6.859438 5.988638 4.849518 5.544061 6 7 8 9 10 6 O 0.000000 7 C 4.666351 0.000000 8 H 4.739116 1.088713 0.000000 9 H 5.276739 1.091863 1.778504 0.000000 10 H 5.318559 1.090999 1.781792 1.764728 0.000000 11 C 3.082550 4.846536 5.541334 5.195704 5.172239 12 S 3.076210 6.308382 6.837804 6.721643 6.712125 13 S 4.819935 5.500900 6.403582 5.657945 5.613427 14 C 5.465076 7.160650 7.985603 7.401927 7.278086 15 C 4.854406 7.458194 8.152966 7.715393 7.767067 16 H 6.466973 7.887599 8.772761 8.019235 7.979938 17 H 5.684200 7.417287 8.214445 7.786185 7.416344 18 H 5.182890 7.669464 8.373638 7.787754 8.076261 19 H 5.436864 8.404949 9.056266 8.723855 8.691075 11 12 13 14 15 11 C 0.000000 12 S 1.751810 0.000000 13 S 1.752921 2.975473 0.000000 14 C 2.631890 2.711918 1.821884 0.000000 15 C 2.631209 1.824537 2.704381 1.516145 0.000000 16 H 3.564898 3.686903 2.388616 1.091029 2.167390 17 H 3.048921 3.033804 2.411675 1.091053 2.166819 18 H 3.054704 2.412374 3.025870 2.166679 1.091070 19 H 3.560428 2.387794 3.680853 2.168372 1.091081 16 17 18 19 16 H 0.000000 17 H 1.780407 0.000000 18 H 2.435477 3.068541 0.000000 19 H 2.645246 2.436846 1.780178 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5001472 0.4934103 0.3758737 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0167218989 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0080939556 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51517324 A.U. after 10 cycles Convg = 0.5979D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11387365D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007041 0.000000711 -0.000001941 2 8 0.000009186 0.000011788 0.000037522 3 7 -0.000013130 -0.000008550 -0.000042470 4 6 -0.000002733 -0.000002331 -0.000021776 5 6 0.000006474 -0.000002754 0.000024582 6 8 0.000001755 0.000017411 0.000049307 7 6 0.000017690 -0.000017385 0.000014726 8 1 -0.000018267 -0.000029064 -0.000122482 9 1 0.000036674 0.000132027 0.000033794 10 1 -0.000043716 -0.000092016 0.000098041 11 6 0.000000019 0.000003022 -0.000025497 12 16 0.000000995 0.000002446 -0.000001801 13 16 0.000009543 0.000001223 -0.000046150 14 6 -0.000001984 0.000007234 -0.000007221 15 6 0.000003971 -0.000006805 0.000004088 16 1 -0.000001309 -0.000009738 -0.000001585 17 1 -0.000026266 0.000011128 -0.000019597 18 1 0.000018172 -0.000016070 0.000008028 19 1 -0.000004115 -0.000002278 0.000020431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132027 RMS 0.000035044 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000061 Magnitude of corrector gradient = 0.0002334007 Magnitude of analytic gradient = 0.0002645780 Magnitude of difference = 0.0000754823 Angle between gradients (degrees)= 15.9007 Pt 43 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597826 -0.059988 0.009142 2 8 0 2.532748 1.305600 0.026417 3 7 0 1.480060 -0.678339 -0.017074 4 6 0 0.510979 0.332085 -0.012546 5 6 0 1.177284 1.630787 0.002760 6 8 0 0.779587 2.757077 -0.010216 7 6 0 3.957440 -0.659760 0.025503 8 1 0 4.716241 0.118703 -0.032535 9 1 0 4.098319 -1.233145 0.943829 10 1 0 4.068363 -1.343861 -0.817024 11 6 0 -0.824992 0.124840 -0.010930 12 16 0 -1.995137 1.428149 -0.041269 13 16 0 -1.478386 -1.501223 0.030574 14 6 0 -3.185953 -0.989348 -0.345615 15 6 0 -3.425753 0.353591 0.315999 16 1 0 -3.853387 -1.754840 0.053074 17 1 0 -3.311745 -0.927796 -1.427663 18 1 0 -3.532889 0.250718 1.396915 19 1 0 -4.310606 0.846748 -0.089338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367247 0.000000 3 N 1.277672 2.246343 0.000000 4 C 2.123468 2.244281 1.400033 0.000000 5 C 2.208324 1.394126 2.328975 1.459734 0.000000 6 O 3.352942 2.276335 3.506108 2.439825 1.194513 7 C 1.486118 2.427425 2.477815 3.586543 3.602275 8 H 2.126347 2.485929 3.332924 4.210720 3.848618 9 H 2.121655 3.120558 2.843664 4.029095 4.197638 10 H 2.119755 3.176343 2.789651 4.013845 4.228346 11 C 3.427863 3.559495 2.440983 1.351952 2.505429 12 S 4.828291 4.530049 4.063849 2.735471 3.179191 13 S 4.323554 4.895658 3.071125 2.705633 4.106439 14 C 5.868702 6.173227 4.687893 3.940105 5.101403 15 C 6.045553 6.041019 5.024223 3.950477 4.787202 16 H 6.670277 7.081647 5.441455 4.838104 6.064046 17 H 6.143332 6.423434 5.001338 4.266507 5.361328 18 H 6.293498 6.307376 5.290762 4.283232 5.102352 19 H 6.968379 6.859697 5.988567 4.849584 5.544379 6 7 8 9 10 6 O 0.000000 7 C 4.666348 0.000000 8 H 4.739068 1.088648 0.000000 9 H 5.276936 1.091759 1.778372 0.000000 10 H 5.318334 1.090940 1.781646 1.764585 0.000000 11 C 3.082750 4.846502 5.541279 5.195641 5.172213 12 S 3.076704 6.308486 6.837933 6.721839 6.712069 13 S 4.820085 5.500571 6.403245 5.657344 5.613342 14 C 5.465684 7.160616 7.985642 7.401535 7.278256 15 C 4.854694 7.458070 8.152835 7.715152 7.767037 16 H 6.467291 7.887267 8.772458 8.018431 7.979981 17 H 5.685635 7.417856 8.215237 7.786287 7.417006 18 H 5.182596 7.669078 8.373106 7.787328 8.076091 19 H 5.437434 8.404960 9.056338 8.723728 8.691112 11 12 13 14 15 11 C 0.000000 12 S 1.751792 0.000000 13 S 1.752919 2.975469 0.000000 14 C 2.632027 2.712004 1.821900 0.000000 15 C 2.631191 1.824549 2.704448 1.516154 0.000000 16 H 3.564893 3.686924 2.388610 1.091053 2.167367 17 H 3.049445 3.034143 2.411738 1.091073 2.166866 18 H 3.054600 2.412343 3.026081 2.166689 1.091073 19 H 3.560451 2.387831 3.680872 2.168357 1.091085 16 17 18 19 16 H 0.000000 17 H 1.780438 0.000000 18 H 2.435342 3.068557 0.000000 19 H 2.645296 2.436770 1.780181 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5000648 0.4934080 0.3758651 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0080513051 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 891.9994233350 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51517281 A.U. after 9 cycles Convg = 0.7811D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11381271D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003644 0.000001204 -0.000009506 2 8 -0.000002865 -0.000002666 0.000032622 3 7 0.000005165 0.000006666 -0.000040439 4 6 0.000002542 0.000005336 -0.000019427 5 6 -0.000000682 0.000004886 0.000022145 6 8 0.000003161 -0.000000872 0.000046067 7 6 -0.000013276 0.000006837 -0.000002275 8 1 0.000010493 0.000005451 -0.000121911 9 1 0.000042350 0.000097601 0.000090799 10 1 -0.000045839 -0.000116550 0.000065124 11 6 0.000000621 0.000001805 -0.000022066 12 16 -0.000002351 0.000000042 0.000002612 13 16 0.000001176 -0.000000556 -0.000046609 14 6 -0.000004577 -0.000000286 -0.000014702 15 6 0.000004163 -0.000004180 0.000006278 16 1 0.000007177 0.000000583 -0.000010991 17 1 -0.000020934 0.000012841 -0.000005630 18 1 0.000017591 -0.000017367 0.000005006 19 1 -0.000000272 -0.000000775 0.000022902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121911 RMS 0.000033932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000010 Magnitude of corrector gradient = 0.0002592725 Magnitude of analytic gradient = 0.0002561807 Magnitude of difference = 0.0000392285 Angle between gradients (degrees)= 8.7024 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0002232903 Current lowest Hessian eigenvalue = 0.0000694284 Pt 43 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597829 -0.060016 0.009114 2 8 0 2.532707 1.305569 0.026092 3 7 0 1.480083 -0.678402 -0.016837 4 6 0 0.510974 0.331994 -0.012389 5 6 0 1.177238 1.630709 0.002576 6 8 0 0.779492 2.756977 -0.010588 7 6 0 3.957475 -0.659722 0.025497 8 1 0 4.716236 0.118820 -0.032417 9 1 0 4.098330 -1.233199 0.943807 10 1 0 4.068502 -1.343743 -0.817110 11 6 0 -0.825000 0.124767 -0.010690 12 16 0 -1.995098 1.428130 -0.040991 13 16 0 -1.478471 -1.501265 0.030856 14 6 0 -3.185931 -0.989286 -0.345648 15 6 0 -3.425787 0.353597 0.316052 16 1 0 -3.853489 -1.754787 0.052788 17 1 0 -3.311462 -0.927595 -1.427710 18 1 0 -3.533053 0.250633 1.396945 19 1 0 -4.310575 0.846820 -0.089346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367242 0.000000 3 N 1.277666 2.246330 0.000000 4 C 2.123463 2.244266 1.400033 0.000000 5 C 2.208319 1.394117 2.328966 1.459723 0.000000 6 O 3.352937 2.276333 3.506094 2.439805 1.194511 7 C 1.486120 2.427413 2.477824 3.586545 3.602265 8 H 2.126348 2.485880 3.332940 4.210709 3.848576 9 H 2.121676 3.120691 2.843563 4.029052 4.197697 10 H 2.119783 3.176241 2.789808 4.013935 4.228315 11 C 3.427870 3.559472 2.441009 1.351951 2.505393 12 S 4.828257 4.529960 4.063858 2.735458 3.179096 13 S 4.323643 4.895701 3.071224 2.705661 4.106440 14 C 5.868669 6.173116 4.687905 3.940044 5.101262 15 C 6.045597 6.041024 5.024281 3.950498 4.787183 16 H 6.670357 7.081665 5.441548 4.838124 6.064018 17 H 6.143034 6.422995 5.001156 4.266229 5.360882 18 H 6.293671 6.307580 5.290881 4.283340 5.102521 19 H 6.968363 6.859612 5.988595 4.849567 5.544278 6 7 8 9 10 6 O 0.000000 7 C 4.666338 0.000000 8 H 4.739019 1.088669 0.000000 9 H 5.277031 1.091791 1.778419 0.000000 10 H 5.318267 1.090962 1.781682 1.764635 0.000000 11 C 3.082682 4.846524 5.541282 5.195605 5.172349 12 S 3.076542 6.308460 6.837863 6.721782 6.712144 13 S 4.820036 5.500703 6.403364 5.657389 5.613623 14 C 5.465467 7.160629 7.985628 7.401530 7.278373 15 C 4.854617 7.458136 8.152858 7.715202 7.767200 16 H 6.467190 7.887399 8.772562 8.018566 7.980202 17 H 5.685087 7.417614 8.214972 7.786045 7.416864 18 H 5.182756 7.669265 8.373245 7.787496 8.076367 19 H 5.437250 8.404969 9.056298 8.723735 8.691210 11 12 13 14 15 11 C 0.000000 12 S 1.751800 0.000000 13 S 1.752921 2.975470 0.000000 14 C 2.631977 2.711973 1.821894 0.000000 15 C 2.631201 1.824547 2.704421 1.516151 0.000000 16 H 3.564898 3.686919 2.388612 1.091044 2.167377 17 H 3.049246 3.034014 2.411715 1.091065 2.166848 18 H 3.054641 2.412357 3.025996 2.166685 1.091072 19 H 3.560446 2.387821 3.680864 2.168363 1.091084 16 17 18 19 16 H 0.000000 17 H 1.780425 0.000000 18 H 2.435395 3.068551 0.000000 19 H 2.645276 2.436800 1.780180 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5000987 0.4934073 0.3758676 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0109173435 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0022893946 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51517260 A.U. after 8 cycles Convg = 0.9592D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11384447D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001753 0.000002080 -0.000006938 2 8 0.000002384 0.000004509 0.000034471 3 7 -0.000003168 -0.000000596 -0.000041458 4 6 -0.000000221 0.000001486 -0.000020277 5 6 0.000002229 0.000001597 0.000022587 6 8 0.000001814 0.000006715 0.000047249 7 6 -0.000002119 -0.000000243 0.000003758 8 1 0.000001970 -0.000006228 -0.000121710 9 1 0.000039183 0.000107641 0.000071455 10 1 -0.000046160 -0.000107973 0.000075849 11 6 0.000000404 0.000001766 -0.000023117 12 16 -0.000001112 0.000000596 0.000000812 13 16 0.000004540 -0.000000121 -0.000046163 14 6 -0.000003236 0.000003089 -0.000011603 15 6 0.000004392 -0.000005258 0.000005344 16 1 0.000003774 -0.000003362 -0.000007193 17 1 -0.000022872 0.000012171 -0.000011136 18 1 0.000017884 -0.000016771 0.000006189 19 1 -0.000001438 -0.000001099 0.000021881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121710 RMS 0.000033448 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0002539907 Magnitude of analytic gradient = 0.0002525289 Magnitude of difference = 0.0000087159 Angle between gradients (degrees)= 1.9440 Pt 43 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09446 NET REACTION COORDINATE UP TO THIS POINT = 4.02619 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597795 -0.059694 0.007637 2 8 0 2.532947 1.305809 0.033725 3 7 0 1.479987 -0.677670 -0.025790 4 6 0 0.511069 0.332893 -0.016899 5 6 0 1.177578 1.631439 0.007563 6 8 0 0.780245 2.757911 -0.000138 7 6 0 3.957055 -0.660068 0.026026 8 1 0 4.716183 0.116699 -0.057318 9 1 0 4.106361 -1.210848 0.957880 10 1 0 4.058925 -1.365388 -0.800759 11 6 0 -0.824866 0.125396 -0.015927 12 16 0 -1.995449 1.428321 -0.041436 13 16 0 -1.477507 -1.501072 0.020844 14 6 0 -3.186631 -0.989018 -0.347999 15 6 0 -3.424832 0.352594 0.317013 16 1 0 -3.852181 -1.755463 0.052017 17 1 0 -3.316681 -0.925743 -1.429438 18 1 0 -3.529136 0.247527 1.397995 19 1 0 -4.310862 0.846376 -0.084997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367290 0.000000 3 N 1.277696 2.246432 0.000000 4 C 2.123477 2.244353 1.400043 0.000000 5 C 2.208381 1.394183 2.329066 1.459813 0.000000 6 O 3.352975 2.276337 3.506211 2.439968 1.194517 7 C 1.486061 2.427512 2.477672 3.586452 3.602338 8 H 2.126711 2.487727 3.332413 4.210862 3.849723 9 H 2.122237 3.108578 2.854773 4.032302 4.190402 10 H 2.119727 3.187516 2.779290 4.010721 4.235152 11 C 3.427743 3.559600 2.440771 1.351953 2.505693 12 S 4.828508 4.530677 4.063755 2.735543 3.179899 13 S 4.322712 4.895150 3.070332 2.705418 4.106371 14 C 5.869388 6.174587 4.688079 3.940820 5.102896 15 C 6.044645 6.040199 5.023565 3.950088 4.786792 16 H 6.669317 7.081072 5.440561 4.837761 6.063955 17 H 6.147865 6.429526 5.003977 4.269788 5.366797 18 H 6.290212 6.303178 5.289090 4.281643 5.099184 19 H 6.968435 6.860240 5.988335 4.849671 5.545075 6 7 8 9 10 6 O 0.000000 7 C 4.666410 0.000000 8 H 4.740345 1.089307 0.000000 9 H 5.266107 1.092704 1.779014 0.000000 10 H 5.328445 1.091525 1.783613 1.766054 0.000000 11 C 3.083304 4.846182 5.541210 5.201043 5.166218 12 S 3.077985 6.308584 6.838612 6.722792 6.710948 13 S 4.820459 5.499253 6.401960 5.669379 5.598707 14 C 5.467778 7.161031 7.985085 7.412305 7.269438 15 C 4.854771 7.456702 8.153029 7.718415 7.759348 16 H 6.467815 7.885730 8.771192 8.028424 7.966491 17 H 5.691836 7.422681 8.215613 7.802699 7.415395 18 H 5.179534 7.664795 8.373789 7.785973 8.063168 19 H 5.438799 8.404769 9.056529 8.727508 8.686630 11 12 13 14 15 11 C 0.000000 12 S 1.751722 0.000000 13 S 1.752909 2.975481 0.000000 14 C 2.632514 2.712274 1.821908 0.000000 15 C 2.631024 1.824502 2.704786 1.516214 0.000000 16 H 3.564671 3.686824 2.388464 1.091058 2.167200 17 H 3.051564 3.035427 2.411821 1.091066 2.167010 18 H 3.054041 2.412143 3.027098 2.166760 1.091073 19 H 3.560442 2.387822 3.680980 2.168349 1.091092 16 17 18 19 16 H 0.000000 17 H 1.780423 0.000000 18 H 2.434744 3.068562 0.000000 19 H 2.645511 2.436456 1.780163 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4997187 0.4934339 0.3758565 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 891.9815617444 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 891.9729324517 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51520049 A.U. after 12 cycles Convg = 0.4699D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11293911D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 1.92D-10 1.67D-07 XBig12= 1.75D-01 1.47D-01. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 1.92D-10 1.67D-07 XBig12= 3.40D-02 5.20D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 1.92D-10 1.67D-07 XBig12= 5.44D-04 6.07D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 1.92D-10 1.67D-07 XBig12= 1.11D-05 7.21D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 1.92D-10 1.67D-07 XBig12= 1.18D-07 5.28D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 35 vectors produced by pass 5 Test12= 1.92D-10 1.67D-07 XBig12= 1.04D-09 4.64D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 6 Test12= 1.92D-10 1.67D-07 XBig12= 7.05D-12 2.87D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 309 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005195 -0.000018019 -0.000008746 2 8 0.000006474 -0.000067274 0.000032291 3 7 0.000047423 0.000057823 -0.000041477 4 6 -0.000007856 0.000020302 -0.000019171 5 6 -0.000004785 0.000016486 0.000024494 6 8 0.000005543 -0.000032290 0.000051231 7 6 0.000298633 -0.000217167 0.000016916 8 1 -0.000259298 -0.000333227 -0.000136653 9 1 0.000029029 0.000398623 -0.000335052 10 1 -0.000070845 0.000172039 0.000483971 11 6 -0.000010387 0.000009492 -0.000018150 12 16 -0.000023418 -0.000024481 0.000019900 13 16 -0.000024212 0.000028069 -0.000051251 14 6 0.000002682 0.000007467 -0.000022192 15 6 -0.000012208 -0.000013391 0.000009305 16 1 0.000001901 -0.000001669 -0.000027976 17 1 -0.000006466 0.000030259 -0.000002122 18 1 0.000021286 -0.000028765 -0.000003458 19 1 0.000001310 -0.000004277 0.000028138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483971 RMS 0.000125943 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597844 -0.059864 0.007627 2 8 0 2.532983 1.305595 0.032917 3 7 0 1.480022 -0.677806 -0.025003 4 6 0 0.511036 0.332738 -0.016284 5 6 0 1.177595 1.631242 0.007199 6 8 0 0.780242 2.757686 -0.001023 7 6 0 3.957181 -0.660032 0.025899 8 1 0 4.715869 0.116276 -0.057930 9 1 0 4.106971 -1.209994 0.957298 10 1 0 4.059133 -1.365202 -0.800048 11 6 0 -0.824944 0.125338 -0.015061 12 16 0 -1.995572 1.428263 -0.040463 13 16 0 -1.477807 -1.501035 0.021862 14 6 0 -3.186555 -0.988814 -0.348222 15 6 0 -3.425134 0.352496 0.317161 16 1 0 -3.852529 -1.755417 0.050776 17 1 0 -3.315553 -0.924936 -1.429733 18 1 0 -3.529794 0.247036 1.398055 19 1 0 -4.310987 0.846432 -0.085028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367233 0.000000 3 N 1.277670 2.246321 0.000000 4 C 2.123553 2.244358 1.400075 0.000000 5 C 2.208381 1.394196 2.328991 1.459783 0.000000 6 O 3.352960 2.276361 3.506119 2.439893 1.194501 7 C 1.486046 2.427361 2.477746 3.586543 3.602275 8 H 2.126347 2.487514 3.332019 4.210607 3.849512 9 H 2.121824 3.108071 2.854645 4.032200 4.190054 10 H 2.119342 3.186867 2.779392 4.010770 4.234806 11 C 3.427870 3.559632 2.440903 1.351983 2.505675 12 S 4.828696 4.530810 4.063929 2.735661 3.180010 13 S 4.322974 4.895276 3.070612 2.705489 4.106402 14 C 5.869314 6.174358 4.688085 3.940668 5.102630 15 C 6.045007 6.040558 5.023858 3.950317 4.787106 16 H 6.669638 7.081305 5.440873 4.837932 6.064117 17 H 6.146757 6.428062 5.003187 4.268766 5.365371 18 H 6.290900 6.304079 5.289488 4.282056 5.100002 19 H 6.968637 6.860369 5.988547 4.849795 5.545175 6 7 8 9 10 6 O 0.000000 7 C 4.666312 0.000000 8 H 4.740195 1.088710 0.000000 9 H 5.265737 1.091969 1.777761 0.000000 10 H 5.328017 1.090801 1.782363 1.764834 0.000000 11 C 3.083192 4.846360 5.540986 5.201190 5.166441 12 S 3.077997 6.308776 6.838498 6.722868 6.711175 13 S 4.820375 5.499672 6.401850 5.670052 5.599257 14 C 5.467384 7.161078 7.984598 7.412748 7.269512 15 C 4.855035 7.457119 8.153062 7.719051 7.759696 16 H 6.467871 7.886195 8.771118 8.029503 7.966842 17 H 5.690206 7.421705 8.213995 7.802118 7.414602 18 H 5.180462 7.665532 8.374243 7.787001 8.063670 19 H 5.438801 8.405019 9.056379 8.727964 8.686857 11 12 13 14 15 11 C 0.000000 12 S 1.751751 0.000000 13 S 1.752907 2.975358 0.000000 14 C 2.632402 2.712088 1.821855 0.000000 15 C 2.631152 1.824504 2.704600 1.516168 0.000000 16 H 3.564807 3.686792 2.388484 1.091055 2.167239 17 H 3.050821 3.034792 2.411707 1.091048 2.166905 18 H 3.054165 2.412149 3.026601 2.166707 1.091058 19 H 3.560529 2.387815 3.680888 2.168351 1.091084 16 17 18 19 16 H 0.000000 17 H 1.780435 0.000000 18 H 2.434982 3.068517 0.000000 19 H 2.645420 2.436568 1.780188 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4999045 0.4933951 0.3758469 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 891.9902270305 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 891.9815986312 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51520171 A.U. after 9 cycles Convg = 0.8734D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11305491D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020941 0.000000973 -0.000008754 2 8 -0.000024187 0.000009708 0.000037411 3 7 -0.000008644 0.000001563 -0.000045697 4 6 0.000013880 0.000006543 -0.000019318 5 6 -0.000003814 0.000002911 0.000028089 6 8 0.000010028 -0.000015013 0.000056688 7 6 -0.000011886 0.000002089 0.000001011 8 1 -0.000005703 -0.000018409 -0.000170266 9 1 0.000062121 0.000155562 0.000082350 10 1 -0.000058508 -0.000138300 0.000114408 11 6 0.000009667 -0.000005111 -0.000020248 12 16 0.000023070 0.000021291 0.000009747 13 16 0.000016935 -0.000015456 -0.000049319 14 6 -0.000007274 0.000003941 -0.000020821 15 6 0.000017140 -0.000002867 0.000008693 16 1 0.000005400 -0.000003488 -0.000023973 17 1 -0.000023753 0.000020028 -0.000019152 18 1 0.000006452 -0.000025549 0.000011939 19 1 0.000000017 -0.000000417 0.000027211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170266 RMS 0.000045630 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000243 Magnitude of corrector gradient = 0.0003373542 Magnitude of analytic gradient = 0.0003445022 Magnitude of difference = 0.0000632633 Angle between gradients (degrees)= 10.5794 Pt 44 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597797 -0.059926 0.007637 2 8 0 2.532817 1.305541 0.032669 3 7 0 1.480044 -0.677983 -0.024686 4 6 0 0.511034 0.332498 -0.015964 5 6 0 1.177449 1.631041 0.007178 6 8 0 0.779967 2.757433 -0.001204 7 6 0 3.957192 -0.659921 0.025816 8 1 0 4.715789 0.116461 -0.058132 9 1 0 4.107188 -1.209815 0.957224 10 1 0 4.059195 -1.365129 -0.800084 11 6 0 -0.824920 0.125119 -0.014672 12 16 0 -1.995308 1.428261 -0.039870 13 16 0 -1.477911 -1.501201 0.022075 14 6 0 -3.186504 -0.988663 -0.348400 15 6 0 -3.425072 0.352555 0.317206 16 1 0 -3.852697 -1.755271 0.050206 17 1 0 -3.315183 -0.924537 -1.429937 18 1 0 -3.530103 0.246884 1.398051 19 1 0 -4.310773 0.846655 -0.085113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367241 0.000000 3 N 1.277658 2.246327 0.000000 4 C 2.123472 2.244278 1.400046 0.000000 5 C 2.208338 1.394138 2.328984 1.459746 0.000000 6 O 3.352924 2.276318 3.506101 2.439847 1.194497 7 C 1.486028 2.427330 2.477729 3.586453 3.602197 8 H 2.126341 2.487473 3.332012 4.210513 3.849424 9 H 2.121844 3.108128 2.854624 4.032140 4.190038 10 H 2.119352 3.186814 2.779466 4.010764 4.234756 11 C 3.427788 3.559499 2.440887 1.351954 2.505546 12 S 4.828413 4.530368 4.063811 2.735510 3.179579 13 S 4.323063 4.895288 3.070728 2.705513 4.106349 14 C 5.869196 6.174077 4.688068 3.940529 5.102291 15 C 6.044909 6.040329 5.023849 3.950232 4.786841 16 H 6.669698 7.081219 5.440982 4.837903 6.063937 17 H 6.146341 6.427408 5.002971 4.268418 5.364702 18 H 6.291148 6.304286 5.289719 4.282237 5.100144 19 H 6.968416 6.859968 5.988466 4.849634 5.544760 6 7 8 9 10 6 O 0.000000 7 C 4.666241 0.000000 8 H 4.740113 1.088708 0.000000 9 H 5.265743 1.091972 1.777738 0.000000 10 H 5.327951 1.090795 1.782335 1.764811 0.000000 11 C 3.083005 4.846289 5.540886 5.201184 5.166458 12 S 3.077392 6.308492 6.838127 6.722655 6.711032 13 S 4.820220 5.499828 6.401967 5.670338 5.599464 14 C 5.466871 7.161041 7.984472 7.412928 7.269519 15 C 4.854603 7.457066 8.152928 7.719168 7.759705 16 H 6.467512 7.886365 8.771207 8.029942 7.967009 17 H 5.689327 7.421366 8.213528 7.802020 7.414330 18 H 5.180490 7.665827 8.374498 7.787458 8.063983 19 H 5.438174 8.404839 9.056088 8.727978 8.686744 11 12 13 14 15 11 C 0.000000 12 S 1.751748 0.000000 13 S 1.752902 2.975447 0.000000 14 C 2.632293 2.712132 1.821878 0.000000 15 C 2.631095 1.824519 2.704617 1.516184 0.000000 16 H 3.564760 3.686853 2.388504 1.091049 2.167276 17 H 3.050601 3.034801 2.411732 1.091052 2.166922 18 H 3.054281 2.412232 3.026649 2.166731 1.091065 19 H 3.560442 2.387821 3.680900 2.168338 1.091082 16 17 18 19 16 H 0.000000 17 H 1.780411 0.000000 18 H 2.435031 3.068539 0.000000 19 H 2.645404 2.436570 1.780153 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4999472 0.4934242 0.3758670 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0057680634 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 891.9971396404 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51520171 A.U. after 9 cycles Convg = 0.5998D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11310295D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002872 0.000001701 -0.000007772 2 8 0.000003194 0.000004037 0.000040385 3 7 -0.000004690 -0.000001621 -0.000047633 4 6 -0.000001408 -0.000000629 -0.000020513 5 6 0.000001057 -0.000000250 0.000029281 6 8 -0.000000245 0.000005691 0.000058492 7 6 0.000005924 -0.000003630 0.000005330 8 1 -0.000006605 -0.000015473 -0.000171026 9 1 0.000056904 0.000156860 0.000082321 10 1 -0.000061416 -0.000140686 0.000109397 11 6 0.000000891 0.000000545 -0.000022293 12 16 0.000001950 0.000001006 0.000010386 13 16 0.000004234 -0.000000228 -0.000052020 14 6 -0.000002722 0.000006195 -0.000017510 15 6 0.000004490 -0.000007180 0.000006073 16 1 0.000001994 -0.000003796 -0.000018557 17 1 -0.000020575 0.000021316 -0.000017022 18 1 0.000015667 -0.000024420 0.000008245 19 1 -0.000001517 0.000000562 0.000024437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171026 RMS 0.000044986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000286 Magnitude of corrector gradient = 0.0003369072 Magnitude of analytic gradient = 0.0003396395 Magnitude of difference = 0.0000229302 Angle between gradients (degrees)= 3.8569 Pt 44 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09967 NET REACTION COORDINATE UP TO THIS POINT = 4.12586 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597794 -0.059879 0.006173 2 8 0 2.532886 1.305480 0.038989 3 7 0 1.480059 -0.677687 -0.032168 4 6 0 0.511099 0.332827 -0.019199 5 6 0 1.177595 1.631240 0.011731 6 8 0 0.780277 2.757726 0.007945 7 6 0 3.956987 -0.660066 0.025989 8 1 0 4.715313 0.114182 -0.084683 9 1 0 4.116485 -1.185846 0.970745 10 1 0 4.049716 -1.386910 -0.782861 11 6 0 -0.824836 0.125330 -0.018225 12 16 0 -1.995397 1.428358 -0.038393 13 16 0 -1.477484 -1.501215 0.013866 14 6 0 -3.187050 -0.987972 -0.351162 15 6 0 -3.424428 0.351586 0.318297 16 1 0 -3.852102 -1.755644 0.047336 17 1 0 -3.318464 -0.921353 -1.432226 18 1 0 -3.527571 0.243201 1.399065 19 1 0 -4.310879 0.846641 -0.081218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367295 0.000000 3 N 1.277689 2.246432 0.000000 4 C 2.123478 2.244340 1.400068 0.000000 5 C 2.208366 1.394158 2.329067 1.459811 0.000000 6 O 3.352950 2.276317 3.506189 2.439944 1.194507 7 C 1.485941 2.427262 2.477673 3.586366 3.602125 8 H 2.126602 2.489473 3.331168 4.210405 3.850482 9 H 2.122410 3.095588 2.866148 4.035489 4.182434 10 H 2.119354 3.197683 2.769418 4.007804 4.241425 11 C 3.427725 3.559540 2.440814 1.351953 2.505672 12 S 4.828483 4.530611 4.063774 2.735522 3.179867 13 S 4.322662 4.895022 3.070404 2.705415 4.106303 14 C 5.869708 6.174934 4.688277 3.940941 5.103146 15 C 6.044327 6.039662 5.023567 3.950017 4.786452 16 H 6.669218 7.080863 5.440611 4.837733 6.063836 17 H 6.149247 6.431295 5.004534 4.270266 5.367988 18 H 6.289047 6.301380 5.288934 4.281397 5.098033 19 H 6.968442 6.860182 5.988401 4.849672 5.545050 6 7 8 9 10 6 O 0.000000 7 C 4.666166 0.000000 8 H 4.741457 1.089388 0.000000 9 H 5.254429 1.092908 1.778368 0.000000 10 H 5.337847 1.091393 1.784306 1.766357 0.000000 11 C 3.083274 4.846094 5.540559 5.207101 5.160698 12 S 3.077943 6.308449 6.838335 6.723655 6.709945 13 S 4.820384 5.499196 6.400778 5.683975 5.585498 14 C 5.467989 7.161496 7.983301 7.424838 7.260599 15 C 4.854418 7.456150 8.153168 7.723650 7.752275 16 H 6.467688 7.885595 8.770078 8.042123 7.953862 17 H 5.692925 7.424745 8.211564 7.818101 7.411377 18 H 5.178379 7.662887 8.376353 7.788276 8.051916 19 H 5.438756 8.404716 9.055863 8.732588 8.682201 11 12 13 14 15 11 C 0.000000 12 S 1.751714 0.000000 13 S 1.752892 2.975460 0.000000 14 C 2.632555 2.712290 1.821889 0.000000 15 C 2.631030 1.824499 2.704837 1.516226 0.000000 16 H 3.564646 3.686810 2.388443 1.091061 2.167197 17 H 3.051742 3.035526 2.411769 1.091058 2.167011 18 H 3.054076 2.412144 3.027313 2.166804 1.091074 19 H 3.560443 2.387820 3.680977 2.168333 1.091094 16 17 18 19 16 H 0.000000 17 H 1.780425 0.000000 18 H 2.434722 3.068570 0.000000 19 H 2.645541 2.436372 1.780153 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4997791 0.4934366 0.3758654 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 891.9877367564 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 891.9791071379 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51523873 A.U. after 12 cycles Convg = 0.4501D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11240617D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011639 -0.000014120 -0.000008146 2 8 -0.000014136 -0.000040961 0.000043424 3 7 0.000030407 0.000046183 -0.000050822 4 6 0.000007452 0.000018400 -0.000021721 5 6 -0.000007816 0.000015074 0.000035264 6 8 0.000008451 -0.000037868 0.000071601 7 6 0.000308538 -0.000227351 0.000014260 8 1 -0.000275522 -0.000361884 -0.000169890 9 1 0.000038511 0.000439176 -0.000348324 10 1 -0.000084378 0.000166553 0.000527878 11 6 -0.000000660 0.000001578 -0.000022096 12 16 0.000001600 -0.000004890 0.000019115 13 16 -0.000005422 0.000010119 -0.000061456 14 6 -0.000003934 0.000007501 -0.000027152 15 6 0.000002327 -0.000010606 0.000009842 16 1 0.000004720 -0.000001140 -0.000031516 17 1 -0.000018070 0.000028264 -0.000010431 18 1 0.000015036 -0.000031022 -0.000000162 19 1 0.000004538 -0.000003005 0.000030331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527878 RMS 0.000135145 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597798 -0.059933 0.006205 2 8 0 2.532869 1.305389 0.038897 3 7 0 1.480078 -0.677713 -0.031984 4 6 0 0.511104 0.332778 -0.019021 5 6 0 1.177586 1.631153 0.011774 6 8 0 0.780243 2.757610 0.007965 7 6 0 3.956987 -0.660065 0.025929 8 1 0 4.715028 0.113564 -0.084752 9 1 0 4.116685 -1.185459 0.969971 10 1 0 4.049833 -1.386405 -0.782322 11 6 0 -0.824834 0.125299 -0.018024 12 16 0 -1.995361 1.428349 -0.038124 13 16 0 -1.477542 -1.501212 0.014007 14 6 0 -3.187021 -0.987915 -0.351253 15 6 0 -3.424462 0.351575 0.318291 16 1 0 -3.852159 -1.755614 0.047036 17 1 0 -3.318238 -0.921176 -1.432320 18 1 0 -3.527756 0.243094 1.399024 19 1 0 -4.310840 0.846679 -0.081297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367256 0.000000 3 N 1.277657 2.246349 0.000000 4 C 2.123476 2.244294 1.400061 0.000000 5 C 2.208349 1.394148 2.329008 1.459768 0.000000 6 O 3.352918 2.276313 3.506110 2.439872 1.194488 7 C 1.485914 2.427198 2.477648 3.586344 3.602075 8 H 2.126272 2.489488 3.330736 4.210148 3.850439 9 H 2.121950 3.095108 2.865906 4.035265 4.182074 10 H 2.118893 3.197082 2.769276 4.007595 4.240996 11 C 3.427726 3.559497 2.440828 1.351954 2.505628 12 S 4.828464 4.530554 4.063768 2.735509 3.179814 13 S 4.322701 4.894999 3.070469 2.705425 4.106265 14 C 5.869673 6.174836 4.688281 3.940906 5.103048 15 C 6.044366 6.039670 5.023608 3.950040 4.786452 16 H 6.669254 7.080847 5.440668 4.837749 6.063809 17 H 6.149031 6.430982 5.004404 4.270091 5.367702 18 H 6.289212 6.301554 5.289052 4.281505 5.098178 19 H 6.968421 6.860118 5.988400 4.849652 5.544988 6 7 8 9 10 6 O 0.000000 7 C 4.666104 0.000000 8 H 4.741530 1.088750 0.000000 9 H 5.254055 1.092135 1.777052 0.000000 10 H 5.337381 1.090623 1.782974 1.765043 0.000000 11 C 3.083181 4.846085 5.540276 5.206998 5.160599 12 S 3.077830 6.308409 6.838139 6.723493 6.709772 13 S 4.820289 5.499252 6.400404 5.684096 5.585624 14 C 5.467831 7.161466 7.982898 7.424876 7.260625 15 C 4.854364 7.456184 8.152937 7.723733 7.752226 16 H 6.467601 7.885647 8.769714 8.042348 7.953970 17 H 5.692577 7.424525 8.210968 7.817860 7.411303 18 H 5.178483 7.663058 8.376267 7.788602 8.051918 19 H 5.438635 8.404685 9.055593 8.732579 8.682106 11 12 13 14 15 11 C 0.000000 12 S 1.751707 0.000000 13 S 1.752881 2.975429 0.000000 14 C 2.632530 2.712275 1.821870 0.000000 15 C 2.631041 1.824501 2.704793 1.516213 0.000000 16 H 3.564655 3.686811 2.388435 1.091057 2.167199 17 H 3.051624 3.035466 2.411735 1.091044 2.166984 18 H 3.054127 2.412148 3.027252 2.166784 1.091064 19 H 3.560426 2.387812 3.680931 2.168312 1.091084 16 17 18 19 16 H 0.000000 17 H 1.780408 0.000000 18 H 2.434737 3.068539 0.000000 19 H 2.645522 2.436356 1.780137 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4998673 0.4934391 0.3758711 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0048007712 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 891.9961718959 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51523980 A.U. after 8 cycles Convg = 0.9476D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11245482D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000121 -0.000000238 -0.000010698 2 8 0.000000400 -0.000001008 0.000047250 3 7 -0.000000331 0.000001357 -0.000053648 4 6 0.000000526 0.000001391 -0.000020759 5 6 0.000000979 0.000000191 0.000036234 6 8 0.000001597 0.000000855 0.000071322 7 6 -0.000001116 -0.000000136 -0.000001054 8 1 -0.000007572 -0.000025168 -0.000215743 9 1 0.000078871 0.000198748 0.000098589 10 1 -0.000074838 -0.000171403 0.000142965 11 6 0.000000464 0.000001073 -0.000022674 12 16 -0.000000207 0.000000392 0.000017340 13 16 0.000002492 -0.000000173 -0.000059935 14 6 -0.000003623 0.000006524 -0.000023417 15 6 0.000003951 -0.000008006 0.000008189 16 1 0.000003561 -0.000002318 -0.000029053 17 1 -0.000019994 0.000028334 -0.000019916 18 1 0.000015209 -0.000030944 0.000006857 19 1 -0.000000490 0.000000530 0.000028153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215743 RMS 0.000056167 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000109 Magnitude of corrector gradient = 0.0004133194 Magnitude of analytic gradient = 0.0004240519 Magnitude of difference = 0.0000142093 Angle between gradients (degrees)= 1.2745 Pt 45 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 4.22579 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597804 -0.059968 0.004826 2 8 0 2.532894 1.305216 0.044742 3 7 0 1.480125 -0.677511 -0.038648 4 6 0 0.511164 0.332972 -0.021503 5 6 0 1.177688 1.631195 0.016346 6 8 0 0.780439 2.757701 0.016853 7 6 0 3.956821 -0.660165 0.025809 8 1 0 4.714249 0.110733 -0.111962 9 1 0 4.126548 -1.160869 0.982555 10 1 0 4.040326 -1.407800 -0.764682 11 6 0 -0.824764 0.125416 -0.020733 12 16 0 -1.995390 1.428421 -0.035911 13 16 0 -1.477266 -1.501253 0.006720 14 6 0 -3.187425 -0.987126 -0.354162 15 6 0 -3.423996 0.350609 0.319272 16 1 0 -3.851751 -1.755917 0.043389 17 1 0 -3.320592 -0.917684 -1.434819 18 1 0 -3.525999 0.239282 1.399843 19 1 0 -4.310875 0.846750 -0.077935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367309 0.000000 3 N 1.277676 2.246439 0.000000 4 C 2.123478 2.244335 1.400091 0.000000 5 C 2.208370 1.394150 2.329081 1.459819 0.000000 6 O 3.352942 2.276311 3.506183 2.439937 1.194496 7 C 1.485800 2.427066 2.477595 3.586239 3.601944 8 H 2.126527 2.491917 3.329604 4.209928 3.851692 9 H 2.122497 3.082337 2.877507 4.038650 4.174321 10 H 2.118882 3.207487 2.759543 4.004696 4.247375 11 C 3.427680 3.559506 2.440804 1.351955 2.505705 12 S 4.828498 4.530678 4.063762 2.735513 3.179980 13 S 4.322442 4.894804 3.070304 2.705371 4.106228 14 C 5.870040 6.175436 4.688435 3.941178 5.103635 15 C 6.043967 6.039138 5.023499 3.949928 4.786143 16 H 6.668920 7.080553 5.440458 4.837633 6.063705 17 H 6.151070 6.433792 5.005382 4.271295 5.370027 18 H 6.287813 6.299421 5.288766 4.281085 5.096681 19 H 6.968417 6.860205 5.988371 4.849661 5.545139 6 7 8 9 10 6 O 0.000000 7 C 4.665971 0.000000 8 H 4.743194 1.089479 0.000000 9 H 5.242539 1.093103 1.777732 0.000000 10 H 5.346874 1.091241 1.784982 1.766704 0.000000 11 C 3.083344 4.845911 5.539783 5.213118 5.154931 12 S 3.078148 6.308313 6.838226 6.724568 6.708586 13 S 4.820376 5.498826 6.399019 5.698320 5.572039 14 C 5.468576 7.161810 7.981253 7.437150 7.251612 15 C 4.854156 7.455484 8.153192 7.728857 7.744874 16 H 6.467661 7.885098 8.768402 8.055394 7.940973 17 H 5.695108 7.427010 8.207695 7.833437 7.407592 18 H 5.176920 7.660912 8.378769 7.790766 8.040357 19 H 5.438952 8.404543 9.055149 8.737578 8.677394 11 12 13 14 15 11 C 0.000000 12 S 1.751690 0.000000 13 S 1.752873 2.975442 0.000000 14 C 2.632697 2.712397 1.821868 0.000000 15 C 2.631031 1.824486 2.704965 1.516250 0.000000 16 H 3.564573 3.686783 2.388383 1.091062 2.167149 17 H 3.052352 3.036002 2.411729 1.091044 2.167047 18 H 3.054124 2.412095 3.027798 2.166852 1.091069 19 H 3.560416 2.387797 3.680981 2.168304 1.091092 16 17 18 19 16 H 0.000000 17 H 1.780412 0.000000 18 H 2.434523 3.068562 0.000000 19 H 2.645636 2.436190 1.780133 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4997630 0.4934478 0.3758724 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 891.9906398903 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 891.9820098007 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51528508 A.U. after 12 cycles Convg = 0.4317D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11189489D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007242 -0.000010131 -0.000007692 2 8 -0.000008348 -0.000034286 0.000051590 3 7 0.000018687 0.000038041 -0.000058244 4 6 0.000004387 0.000013820 -0.000024100 5 6 -0.000005260 0.000012032 0.000042798 6 8 0.000009130 -0.000034429 0.000085753 7 6 0.000319542 -0.000226751 0.000022396 8 1 -0.000292521 -0.000389478 -0.000199229 9 1 0.000050672 0.000477462 -0.000362734 10 1 -0.000091361 0.000158555 0.000561540 11 6 -0.000000651 0.000001405 -0.000024902 12 16 0.000003631 -0.000006767 0.000023224 13 16 -0.000001552 0.000009633 -0.000069708 14 6 -0.000004985 0.000010723 -0.000030405 15 6 0.000003434 -0.000012689 0.000010206 16 1 0.000003783 -0.000001904 -0.000037257 17 1 -0.000020371 0.000033761 -0.000017404 18 1 0.000016083 -0.000036589 0.000001309 19 1 0.000002941 -0.000002408 0.000032859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561540 RMS 0.000143643 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597800 -0.060008 0.004864 2 8 0 2.532892 1.305140 0.044806 3 7 0 1.480127 -0.677514 -0.038642 4 6 0 0.511167 0.332957 -0.021482 5 6 0 1.177696 1.631140 0.016439 6 8 0 0.780447 2.757628 0.017026 7 6 0 3.956800 -0.660168 0.025810 8 1 0 4.713953 0.110069 -0.111852 9 1 0 4.126668 -1.160573 0.981761 10 1 0 4.040494 -1.407206 -0.764127 11 6 0 -0.824761 0.125407 -0.020726 12 16 0 -1.995371 1.428410 -0.035791 13 16 0 -1.477284 -1.501242 0.006614 14 6 0 -3.187427 -0.987088 -0.354252 15 6 0 -3.423993 0.350583 0.319284 16 1 0 -3.851765 -1.755908 0.043219 17 1 0 -3.320574 -0.917554 -1.434896 18 1 0 -3.526012 0.239170 1.399836 19 1 0 -4.310858 0.846757 -0.077892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367274 0.000000 3 N 1.277654 2.246374 0.000000 4 C 2.123476 2.244305 1.400082 0.000000 5 C 2.208349 1.394143 2.329030 1.459787 0.000000 6 O 3.352907 2.276302 3.506116 2.439881 1.194480 7 C 1.485770 2.426997 2.477573 3.586212 3.601888 8 H 2.126183 2.491940 3.329156 4.209662 3.851653 9 H 2.122029 3.081842 2.877281 4.038437 4.173959 10 H 2.118409 3.206877 2.759395 4.004477 4.246933 11 C 3.427675 3.559480 2.440801 1.351955 2.505682 12 S 4.828484 4.530657 4.063743 2.735499 3.179966 13 S 4.322438 4.894768 3.070318 2.705368 4.106194 14 C 5.870034 6.175403 4.688444 3.941175 5.103609 15 C 6.043958 6.039122 5.023493 3.949926 4.786134 16 H 6.668916 7.080527 5.440469 4.837636 6.063687 17 H 6.151052 6.433735 5.005384 4.271271 5.369976 18 H 6.287808 6.299422 5.288757 4.281093 5.096689 19 H 6.968402 6.860181 5.988360 4.849650 5.545123 6 7 8 9 10 6 O 0.000000 7 C 4.665900 0.000000 8 H 4.743274 1.088805 0.000000 9 H 5.242156 1.092293 1.776352 0.000000 10 H 5.346395 1.090445 1.783572 1.765327 0.000000 11 C 3.083294 4.845887 5.539485 5.213000 5.154828 12 S 3.078112 6.308272 6.838043 6.724403 6.708417 13 S 4.820314 5.498822 6.398576 5.698354 5.572142 14 C 5.468525 7.161795 7.980873 7.437137 7.251713 15 C 4.854126 7.455458 8.152907 7.728838 7.744815 16 H 6.467618 7.885090 8.767979 8.055475 7.941106 17 H 5.695034 7.426984 8.207319 7.833307 7.407767 18 H 5.176909 7.660890 8.378478 7.790865 8.040231 19 H 5.438918 8.404508 9.054893 8.737510 8.677348 11 12 13 14 15 11 C 0.000000 12 S 1.751676 0.000000 13 S 1.752861 2.975411 0.000000 14 C 2.632694 2.712387 1.821858 0.000000 15 C 2.631030 1.824486 2.704938 1.516238 0.000000 16 H 3.564575 3.686777 2.388379 1.091060 2.167143 17 H 3.052332 3.035985 2.411713 1.091034 2.167029 18 H 3.054128 2.412091 3.027769 2.166834 1.091061 19 H 3.560406 2.387797 3.680949 2.168285 1.091086 16 17 18 19 16 H 0.000000 17 H 1.780400 0.000000 18 H 2.434515 3.068537 0.000000 19 H 2.645619 2.436168 1.780120 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4998359 0.4934510 0.3758774 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0066523122 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 891.9980229755 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51528623 A.U. after 8 cycles Convg = 0.8914D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11192072D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000423 -0.000000826 -0.000011715 2 8 -0.000000155 -0.000002783 0.000055047 3 7 0.000000755 0.000002546 -0.000060005 4 6 0.000000804 0.000001940 -0.000021971 5 6 0.000000692 0.000000122 0.000043532 6 8 0.000002301 -0.000000920 0.000084675 7 6 -0.000003264 0.000001335 -0.000002546 8 1 -0.000010307 -0.000034253 -0.000258023 9 1 0.000096822 0.000239678 0.000111361 10 1 -0.000088320 -0.000201907 0.000171935 11 6 0.000000453 0.000001076 -0.000024488 12 16 -0.000000245 0.000000167 0.000022013 13 16 0.000002357 0.000000161 -0.000068634 14 6 -0.000003890 0.000007966 -0.000028271 15 6 0.000004215 -0.000009562 0.000009004 16 1 0.000003635 -0.000002563 -0.000036295 17 1 -0.000021253 0.000033995 -0.000023996 18 1 0.000015967 -0.000036749 0.000006944 19 1 -0.000000143 0.000000577 0.000031432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258023 RMS 0.000066833 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000031 Magnitude of corrector gradient = 0.0004936198 Magnitude of analytic gradient = 0.0005045779 Magnitude of difference = 0.0000200144 Angle between gradients (degrees)= 1.9228 Pt 46 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 4.32573 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597804 -0.060090 0.003580 2 8 0 2.532913 1.304889 0.050517 3 7 0 1.480175 -0.677334 -0.044922 4 6 0 0.511226 0.333115 -0.023641 5 6 0 1.177799 1.631111 0.021072 6 8 0 0.780636 2.757625 0.025893 7 6 0 3.956630 -0.660264 0.025571 8 1 0 4.712867 0.106605 -0.139247 9 1 0 4.136821 -1.135588 0.993474 10 1 0 4.031049 -1.428091 -0.746017 11 6 0 -0.824694 0.125501 -0.023139 12 16 0 -1.995377 1.428464 -0.033386 13 16 0 -1.477056 -1.501275 -0.000377 14 6 0 -3.187785 -0.986273 -0.357220 15 6 0 -3.423584 0.349615 0.320187 16 1 0 -3.851416 -1.756187 0.039329 17 1 0 -3.322635 -0.913993 -1.437472 18 1 0 -3.524504 0.235332 1.400547 19 1 0 -4.310870 0.846839 -0.074749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367327 0.000000 3 N 1.277668 2.246458 0.000000 4 C 2.123478 2.244340 1.400115 0.000000 5 C 2.208366 1.394138 2.329099 1.459833 0.000000 6 O 3.352926 2.276296 3.506182 2.439936 1.194485 7 C 1.485631 2.426812 2.477517 3.586088 3.601711 8 H 2.126424 2.494814 3.327725 4.209330 3.853119 9 H 2.122537 3.068814 2.888950 4.041850 4.166054 10 H 2.118375 3.216840 2.749933 4.001603 4.253020 11 C 3.427630 3.559481 2.440786 1.351956 2.505752 12 S 4.828506 4.530752 4.063739 2.735497 3.180106 13 S 4.322211 4.894588 3.070192 2.705327 4.106161 14 C 5.870352 6.175926 4.688585 3.941414 5.104129 15 C 6.043609 6.038636 5.023423 3.949838 4.785857 16 H 6.668618 7.080252 5.440302 4.837540 6.063591 17 H 6.152835 6.436225 5.006215 4.272316 5.372040 18 H 6.286608 6.297526 5.288587 4.280770 5.095371 19 H 6.968388 6.860238 5.988338 4.849653 5.545246 6 7 8 9 10 6 O 0.000000 7 C 4.665715 0.000000 8 H 4.745273 1.089563 0.000000 9 H 5.230421 1.093270 1.777057 0.000000 10 H 5.355488 1.091075 1.785591 1.767081 0.000000 11 C 3.083434 4.845705 5.538810 5.219241 5.149218 12 S 3.078382 6.308141 6.838059 6.725523 6.707128 13 S 4.820383 5.498446 6.396851 5.712887 5.558827 14 C 5.469179 7.162086 7.978860 7.449599 7.242785 15 C 4.853926 7.454811 8.153035 7.734266 7.737480 16 H 6.467658 7.884594 8.766347 8.068920 7.928283 17 H 5.697285 7.429170 8.203432 7.848700 7.403991 18 H 5.175507 7.658982 8.381039 7.793653 8.028767 19 H 5.439179 8.404343 9.054277 8.742689 8.672573 11 12 13 14 15 11 C 0.000000 12 S 1.751661 0.000000 13 S 1.752854 2.975419 0.000000 14 C 2.632841 2.712501 1.821856 0.000000 15 C 2.631032 1.824474 2.705093 1.516271 0.000000 16 H 3.564506 3.686757 2.388335 1.091066 2.167100 17 H 3.052965 3.036474 2.411701 1.091033 2.167086 18 H 3.054164 2.412045 3.028273 2.166897 1.091066 19 H 3.560396 2.387783 3.680988 2.168274 1.091092 16 17 18 19 16 H 0.000000 17 H 1.780405 0.000000 18 H 2.434324 3.068559 0.000000 19 H 2.645724 2.436011 1.780116 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4997579 0.4934587 0.3758802 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 891.9943051109 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 891.9856744943 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51533928 A.U. after 12 cycles Convg = 0.4234D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11144336D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005147 -0.000008676 -0.000007382 2 8 -0.000007499 -0.000030060 0.000058583 3 7 0.000014864 0.000033057 -0.000064480 4 6 0.000004183 0.000011672 -0.000025981 5 6 -0.000004700 0.000010742 0.000049305 6 8 0.000008482 -0.000031484 0.000098632 7 6 0.000326930 -0.000223738 0.000030244 8 1 -0.000303627 -0.000408281 -0.000226470 9 1 0.000062388 0.000506501 -0.000368807 10 1 -0.000099060 0.000145498 0.000585480 11 6 -0.000000215 0.000001146 -0.000027068 12 16 0.000002706 -0.000006240 0.000027336 13 16 0.000000069 0.000008243 -0.000077992 14 6 -0.000005053 0.000011426 -0.000034454 15 6 0.000004024 -0.000013341 0.000010980 16 1 0.000004478 -0.000001548 -0.000043820 17 1 -0.000022285 0.000038979 -0.000022003 18 1 0.000016695 -0.000042162 0.000002069 19 1 0.000002768 -0.000001735 0.000035828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000585480 RMS 0.000149830 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597800 -0.060114 0.003621 2 8 0 2.532912 1.304832 0.050657 3 7 0 1.480177 -0.677322 -0.045022 4 6 0 0.511231 0.333117 -0.023720 5 6 0 1.177809 1.631076 0.021177 6 8 0 0.780649 2.757575 0.026135 7 6 0 3.956603 -0.660271 0.025616 8 1 0 4.712576 0.105911 -0.139033 9 1 0 4.136888 -1.135361 0.992682 10 1 0 4.031232 -1.427457 -0.745452 11 6 0 -0.824687 0.125503 -0.023241 12 16 0 -1.995366 1.428455 -0.033332 13 16 0 -1.477051 -1.501263 -0.000625 14 6 0 -3.187801 -0.986242 -0.357308 15 6 0 -3.423557 0.349582 0.320219 16 1 0 -3.851402 -1.756188 0.039224 17 1 0 -3.322729 -0.913878 -1.437536 18 1 0 -3.524425 0.235209 1.400567 19 1 0 -4.310860 0.846836 -0.074628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367296 0.000000 3 N 1.277652 2.246406 0.000000 4 C 2.123476 2.244316 1.400106 0.000000 5 C 2.208349 1.394134 2.329057 1.459808 0.000000 6 O 3.352897 2.276289 3.506126 2.439891 1.194471 7 C 1.485603 2.426757 2.477492 3.586062 3.601664 8 H 2.126074 2.494860 3.327265 4.209064 3.853099 9 H 2.122071 3.068336 2.888726 4.041644 4.165710 10 H 2.117892 3.216233 2.749762 4.001366 4.252572 11 C 3.427623 3.559460 2.440779 1.351955 2.505736 12 S 4.828497 4.530744 4.063722 2.735487 3.180104 13 S 4.322192 4.894548 3.070187 2.705318 4.106129 14 C 5.870364 6.175923 4.688601 3.941425 5.104131 15 C 6.043578 6.038600 5.023399 3.949826 4.785835 16 H 6.668594 7.080215 5.440293 4.837533 6.063567 17 H 6.152928 6.436298 5.006293 4.272368 5.372102 18 H 6.286519 6.297435 5.288524 4.280736 5.095308 19 H 6.968376 6.860224 5.988325 4.849645 5.545241 6 7 8 9 10 6 O 0.000000 7 C 4.665657 0.000000 8 H 4.745382 1.088871 0.000000 9 H 5.230057 1.092442 1.775655 0.000000 10 H 5.355010 1.090271 1.784150 1.765671 0.000000 11 C 3.083399 4.845675 5.538509 5.219109 5.149100 12 S 3.078369 6.308105 6.837893 6.725354 6.706954 13 S 4.820335 5.498413 6.396377 5.712867 5.558903 14 C 5.469168 7.162081 7.978496 7.449549 7.242912 15 C 4.853892 7.454754 8.152727 7.734183 7.737403 16 H 6.467621 7.884552 8.765895 8.068908 7.928411 17 H 5.697334 7.429254 8.203183 7.848624 7.404289 18 H 5.175429 7.658861 8.380649 7.793622 8.028562 19 H 5.439167 8.404306 9.054033 8.742579 8.672538 11 12 13 14 15 11 C 0.000000 12 S 1.751649 0.000000 13 S 1.752843 2.975394 0.000000 14 C 2.632847 2.712494 1.821850 0.000000 15 C 2.631026 1.824472 2.705079 1.516262 0.000000 16 H 3.564501 3.686745 2.388330 1.091064 2.167089 17 H 3.052991 3.036479 2.411694 1.091025 2.167072 18 H 3.054153 2.412038 3.028269 2.166883 1.091058 19 H 3.560388 2.387781 3.680967 2.168258 1.091087 16 17 18 19 16 H 0.000000 17 H 1.780394 0.000000 18 H 2.434303 3.068536 0.000000 19 H 2.645713 2.435987 1.780104 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4998163 0.4934628 0.3758849 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0092554035 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0006255466 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51534044 A.U. after 8 cycles Convg = 0.9431D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11145793D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001523 -0.000001326 -0.000012246 2 8 -0.000001000 -0.000004924 0.000062200 3 7 0.000002698 0.000004545 -0.000065247 4 6 0.000001181 0.000002978 -0.000022948 5 6 0.000000208 0.000000448 0.000050263 6 8 0.000002580 -0.000003327 0.000096952 7 6 -0.000005929 0.000002950 -0.000004203 8 1 -0.000013714 -0.000045192 -0.000297654 9 1 0.000114515 0.000278383 0.000121745 10 1 -0.000100742 -0.000229131 0.000200418 11 6 0.000000546 0.000001168 -0.000026219 12 16 0.000000254 -0.000000156 0.000026338 13 16 0.000002073 0.000000726 -0.000077012 14 6 -0.000004063 0.000009360 -0.000032954 15 6 0.000004450 -0.000011107 0.000009784 16 1 0.000003894 -0.000002862 -0.000043124 17 1 -0.000022494 0.000039296 -0.000027626 18 1 0.000016769 -0.000042321 0.000006902 19 1 0.000000298 0.000000492 0.000034633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297654 RMS 0.000076859 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000194 Magnitude of corrector gradient = 0.0005693617 Magnitude of analytic gradient = 0.0005802743 Magnitude of difference = 0.0000286540 Angle between gradients (degrees)= 2.6413 Pt 47 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 4.42565 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597803 -0.060224 0.002441 2 8 0 2.532929 1.304524 0.056257 3 7 0 1.480228 -0.677143 -0.050966 4 6 0 0.511290 0.333259 -0.025631 5 6 0 1.177911 1.630998 0.025842 6 8 0 0.780826 2.757501 0.034963 7 6 0 3.956420 -0.660372 0.025302 8 1 0 4.711190 0.101780 -0.166530 9 1 0 4.147284 -1.110036 1.003544 10 1 0 4.021846 -1.447824 -0.726858 11 6 0 -0.824620 0.125587 -0.025450 12 16 0 -1.995356 1.428495 -0.030816 13 16 0 -1.476846 -1.501284 -0.007428 14 6 0 -3.188124 -0.985411 -0.360319 15 6 0 -3.423180 0.348609 0.321065 16 1 0 -3.851082 -1.756451 0.035174 17 1 0 -3.324600 -0.910275 -1.440162 18 1 0 -3.523065 0.231349 1.401199 19 1 0 -4.310854 0.846918 -0.071627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367349 0.000000 3 N 1.277660 2.246482 0.000000 4 C 2.123477 2.244345 1.400141 0.000000 5 C 2.208365 1.394125 2.329122 1.459849 0.000000 6 O 3.352915 2.276282 3.506184 2.439933 1.194474 7 C 1.485442 2.426541 2.477422 3.585919 3.601457 8 H 2.126311 2.498209 3.325536 4.208633 3.854812 9 H 2.122546 3.055093 2.900443 4.045089 4.157685 10 H 2.117831 3.225766 2.740547 3.998497 4.258365 11 C 3.427577 3.559453 2.440769 1.351955 2.505797 12 S 4.828509 4.530818 4.063718 2.735479 3.180226 13 S 4.321981 4.894376 3.070080 2.705285 4.106097 14 C 5.870649 6.176389 4.688735 3.941646 5.104603 15 C 6.043253 6.038140 5.023344 3.949746 4.785573 16 H 6.668311 7.079944 5.440146 4.837445 6.063469 17 H 6.154556 6.438576 5.007054 4.273328 5.373997 18 H 6.285426 6.295684 5.288392 4.280450 5.094095 19 H 6.968352 6.860256 5.988307 4.849643 5.545342 6 7 8 9 10 6 O 0.000000 7 C 4.665442 0.000000 8 H 4.747759 1.089657 0.000000 9 H 5.218144 1.093428 1.776389 0.000000 10 H 5.363706 1.090919 1.786179 1.767519 0.000000 11 C 3.083517 4.845477 5.537658 5.225459 5.143523 12 S 3.078598 6.307943 6.837861 6.726519 6.705550 13 S 4.820387 5.498053 6.394288 5.727650 5.545814 14 C 5.469753 7.162322 7.976133 7.462162 7.234075 15 C 4.853687 7.454127 8.152708 7.739854 7.730053 16 H 6.467637 7.884070 8.763914 8.082663 7.915740 17 H 5.699395 7.431237 8.198800 7.863883 7.400543 18 H 5.174121 7.657085 8.383169 7.796903 8.017103 19 H 5.439383 8.404113 9.053259 8.747900 8.667701 11 12 13 14 15 11 C 0.000000 12 S 1.751634 0.000000 13 S 1.752836 2.975400 0.000000 14 C 2.632984 2.712602 1.821847 0.000000 15 C 2.631031 1.824461 2.705222 1.516293 0.000000 16 H 3.564437 3.686727 2.388288 1.091069 2.167051 17 H 3.053576 3.036938 2.411683 1.091024 2.167125 18 H 3.054197 2.411996 3.028739 2.166941 1.091062 19 H 3.560376 2.387767 3.681001 2.168246 1.091093 16 17 18 19 16 H 0.000000 17 H 1.780397 0.000000 18 H 2.434125 3.068554 0.000000 19 H 2.645813 2.435839 1.780099 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4997543 0.4934713 0.3758895 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 891.9986753339 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 891.9900441269 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51540076 A.U. after 12 cycles Convg = 0.4170D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11105802D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 1.92D-10 1.67D-07 XBig12= 1.75D-01 1.47D-01. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 1.92D-10 1.67D-07 XBig12= 3.40D-02 5.24D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 1.92D-10 1.67D-07 XBig12= 5.47D-04 6.02D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 1.92D-10 1.67D-07 XBig12= 1.16D-05 7.11D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 1.92D-10 1.67D-07 XBig12= 1.27D-07 5.39D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 35 vectors produced by pass 5 Test12= 1.92D-10 1.67D-07 XBig12= 1.13D-09 4.71D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 6 Test12= 1.92D-10 1.67D-07 XBig12= 7.56D-12 2.67D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 309 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017149 -0.000008518 -0.000007493 2 8 0.000019348 -0.000038971 0.000065335 3 7 0.000018141 0.000030370 -0.000069239 4 6 -0.000010025 0.000006444 -0.000027221 5 6 0.000001339 0.000007791 0.000055026 6 8 0.000002691 -0.000012650 0.000109130 7 6 0.000344159 -0.000221056 0.000035124 8 1 -0.000315127 -0.000428870 -0.000250222 9 1 0.000072213 0.000532811 -0.000378491 10 1 -0.000107445 0.000137626 0.000611421 11 6 -0.000009212 0.000008464 -0.000028877 12 16 -0.000021976 -0.000027801 0.000033583 13 16 -0.000013289 0.000025019 -0.000085562 14 6 -0.000000802 0.000013867 -0.000036766 15 6 -0.000009830 -0.000019935 0.000010584 16 1 0.000003322 -0.000001174 -0.000049208 17 1 -0.000016837 0.000047193 -0.000022275 18 1 0.000025558 -0.000048226 -0.000002277 19 1 0.000000624 -0.000002383 0.000037429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000611421 RMS 0.000156901 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597849 -0.060247 0.002481 2 8 0 2.533042 1.304471 0.056157 3 7 0 1.480233 -0.677084 -0.050882 4 6 0 0.511286 0.333341 -0.025671 5 6 0 1.178005 1.631035 0.025722 6 8 0 0.780986 2.757551 0.034800 7 6 0 3.956440 -0.660420 0.025353 8 1 0 4.710937 0.101017 -0.166423 9 1 0 4.147411 -1.109725 1.002810 10 1 0 4.022016 -1.447344 -0.726198 11 6 0 -0.824653 0.125687 -0.025477 12 16 0 -1.995541 1.428457 -0.030948 13 16 0 -1.476879 -1.501174 -0.007302 14 6 0 -3.188152 -0.985444 -0.360256 15 6 0 -3.423292 0.348551 0.321073 16 1 0 -3.851086 -1.756505 0.035232 17 1 0 -3.324568 -0.910313 -1.440093 18 1 0 -3.523030 0.231333 1.401208 19 1 0 -4.311002 0.846812 -0.071585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367310 0.000000 3 N 1.277655 2.246424 0.000000 4 C 2.123547 2.244389 1.400162 0.000000 5 C 2.208378 1.394165 2.329082 1.459851 0.000000 6 O 3.352913 2.276312 3.506138 2.439915 1.194464 7 C 1.485429 2.426481 2.477436 3.585980 3.601454 8 H 2.125952 2.498213 3.325092 4.208426 3.854800 9 H 2.122075 3.054616 2.900221 4.044949 4.157383 10 H 2.117371 3.225153 2.740440 3.998350 4.257958 11 C 3.427664 3.559538 2.440817 1.351982 2.505860 12 S 4.828726 4.531117 4.063829 2.735597 3.180510 13 S 4.322010 4.894398 3.070103 2.705288 4.106121 14 C 5.870722 6.176501 4.688776 3.941698 5.104730 15 C 6.043407 6.038367 5.023429 3.949857 4.785805 16 H 6.668368 7.080049 5.440177 4.837505 6.063603 17 H 6.154564 6.438604 5.007036 4.273293 5.374032 18 H 6.285429 6.295776 5.288330 4.280432 5.094198 19 H 6.968534 6.860517 5.988413 4.849765 5.545599 6 7 8 9 10 6 O 0.000000 7 C 4.665418 0.000000 8 H 4.747861 1.088958 0.000000 9 H 5.217824 1.092597 1.774983 0.000000 10 H 5.363258 1.090128 1.784764 1.766120 0.000000 11 C 3.083572 4.845555 5.537439 5.225422 5.143505 12 S 3.078947 6.308143 6.837931 6.726580 6.705565 13 S 4.820421 5.498080 6.393856 5.727669 5.545949 14 C 5.469930 7.162369 7.975812 7.462163 7.234209 15 C 4.853986 7.454255 8.152583 7.739953 7.730112 16 H 6.467828 7.884096 8.763520 8.082727 7.915876 17 H 5.699483 7.431221 8.198436 7.863714 7.400699 18 H 5.174302 7.657067 8.382879 7.796975 8.016953 19 H 5.439722 8.404269 9.053208 8.747977 8.667805 11 12 13 14 15 11 C 0.000000 12 S 1.751633 0.000000 13 S 1.752828 2.975283 0.000000 14 C 2.633024 2.712505 1.821815 0.000000 15 C 2.631100 1.824442 2.705151 1.516260 0.000000 16 H 3.564496 3.686653 2.388276 1.091067 2.167020 17 H 3.053523 3.036749 2.411630 1.091009 2.167069 18 H 3.054150 2.411929 3.028567 2.166898 1.091045 19 H 3.560445 2.387744 3.680954 2.168245 1.091087 16 17 18 19 16 H 0.000000 17 H 1.780406 0.000000 18 H 2.434135 3.068506 0.000000 19 H 2.645788 2.435847 1.780121 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4998291 0.4934437 0.3758771 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0022194563 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 891.9935891100 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51540197 A.U. after 8 cycles Convg = 0.9535D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11107985D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020885 -0.000000447 -0.000012027 2 8 -0.000023219 0.000006881 0.000067532 3 7 -0.000007250 0.000002092 -0.000071123 4 6 0.000014382 0.000006795 -0.000023850 5 6 -0.000002033 0.000000555 0.000056892 6 8 0.000011021 -0.000016280 0.000108538 7 6 -0.000014396 0.000002415 -0.000003176 8 1 -0.000022115 -0.000066167 -0.000336142 9 1 0.000131398 0.000315504 0.000117786 10 1 -0.000110992 -0.000241548 0.000240434 11 6 0.000009771 -0.000004723 -0.000027356 12 16 0.000021964 0.000021863 0.000027330 13 16 0.000016735 -0.000015434 -0.000082575 14 6 -0.000008317 0.000008866 -0.000038432 15 6 0.000017904 -0.000008467 0.000011536 16 1 0.000005946 -0.000004876 -0.000051507 17 1 -0.000028518 0.000041271 -0.000035909 18 1 0.000008789 -0.000047979 0.000012805 19 1 -0.000000185 -0.000000320 0.000039246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336142 RMS 0.000086549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000019 Magnitude of corrector gradient = 0.0006503794 Magnitude of analytic gradient = 0.0006534314 Magnitude of difference = 0.0000625788 Angle between gradients (degrees)= 5.4956 Pt 48 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 4.52557 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597809 -0.060372 0.001382 2 8 0 2.532941 1.304130 0.061915 3 7 0 1.480297 -0.676969 -0.056871 4 6 0 0.511362 0.333370 -0.027618 5 6 0 1.178016 1.630841 0.030519 6 8 0 0.780991 2.757316 0.043875 7 6 0 3.956204 -0.660463 0.025072 8 1 0 4.709205 0.096263 -0.193733 9 1 0 4.157890 -1.084151 1.012826 10 1 0 4.012777 -1.467005 -0.707064 11 6 0 -0.824536 0.125641 -0.027787 12 16 0 -1.995303 1.428502 -0.028349 13 16 0 -1.476648 -1.501304 -0.014463 14 6 0 -3.188482 -0.984561 -0.363353 15 6 0 -3.422747 0.347625 0.321934 16 1 0 -3.850756 -1.756690 0.031168 17 1 0 -3.326640 -0.906638 -1.442777 18 1 0 -3.521573 0.227453 1.401844 19 1 0 -4.310805 0.847012 -0.068519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367383 0.000000 3 N 1.277661 2.246535 0.000000 4 C 2.123472 2.244364 1.400169 0.000000 5 C 2.208362 1.394111 2.329162 1.459877 0.000000 6 O 3.352908 2.276269 3.506207 2.439944 1.194467 7 C 1.485231 2.426245 2.477318 3.585724 3.601171 8 H 2.126170 2.502084 3.323021 4.207814 3.856749 9 H 2.122498 3.041147 2.911968 4.048340 4.149188 10 H 2.117227 3.234259 2.731367 3.995360 4.263397 11 C 3.427520 3.559429 2.440755 1.351953 2.505842 12 S 4.828489 4.530850 4.063694 2.735450 3.180308 13 S 4.321774 4.894190 3.069992 2.705251 4.106044 14 C 5.870972 6.176863 4.688927 3.941891 5.105073 15 C 6.042872 6.037610 5.023258 3.949634 4.785247 16 H 6.668011 7.079629 5.440007 4.837343 6.063326 17 H 6.156367 6.440984 5.008006 4.274407 5.375996 18 H 6.284184 6.293789 5.288150 4.280088 5.092756 19 H 6.968298 6.860235 5.988281 4.849618 5.545390 6 7 8 9 10 6 O 0.000000 7 C 4.665142 0.000000 8 H 4.750634 1.089734 0.000000 9 H 5.205687 1.093548 1.775700 0.000000 10 H 5.371521 1.090749 1.786709 1.767953 0.000000 11 C 3.083596 4.845228 5.536307 5.231735 5.137853 12 S 3.078761 6.307699 6.837590 6.727500 6.703853 13 S 4.820392 5.497678 6.391333 5.742592 5.533052 14 C 5.470301 7.162573 7.973106 7.474823 7.225581 15 C 4.853384 7.453408 8.152162 7.745539 7.722612 16 H 6.467572 7.883551 8.761105 8.096566 7.903421 17 H 5.701519 7.433371 8.193945 7.879067 7.397454 18 H 5.172653 7.655133 8.385034 7.800372 8.005318 19 H 5.439511 8.403849 9.052065 8.753142 8.662819 11 12 13 14 15 11 C 0.000000 12 S 1.751611 0.000000 13 S 1.752820 2.975392 0.000000 14 C 2.633134 2.712706 1.821846 0.000000 15 C 2.631023 1.824442 2.705365 1.516317 0.000000 16 H 3.564359 3.686692 2.388241 1.091071 2.166997 17 H 3.054230 3.037423 2.411676 1.091017 2.167168 18 H 3.054213 2.411943 3.029232 2.166990 1.091061 19 H 3.560352 2.387738 3.681026 2.168224 1.091095 16 17 18 19 16 H 0.000000 17 H 1.780394 0.000000 18 H 2.433914 3.068555 0.000000 19 H 2.645911 2.435663 1.780086 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4997515 0.4934854 0.3759002 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0032863064 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 891.9946544696 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51546908 A.U. after 12 cycles Convg = 0.4268D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11072435D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008165 -0.000008265 -0.000005282 2 8 -0.000007706 -0.000035863 0.000068969 3 7 0.000017282 0.000036745 -0.000070200 4 6 0.000004184 0.000013881 -0.000027501 5 6 -0.000004620 0.000010689 0.000060826 6 8 0.000011043 -0.000036446 0.000119990 7 6 0.000324522 -0.000206043 0.000032887 8 1 -0.000314207 -0.000438011 -0.000273406 9 1 0.000085605 0.000548929 -0.000372361 10 1 -0.000109987 0.000120498 0.000625627 11 6 0.000000172 0.000001647 -0.000029698 12 16 0.000002868 -0.000007846 0.000034440 13 16 -0.000001120 0.000011316 -0.000092224 14 6 -0.000005213 0.000014355 -0.000042953 15 6 0.000003780 -0.000016923 0.000012246 16 1 0.000004471 -0.000002132 -0.000057017 17 1 -0.000023532 0.000048877 -0.000028050 18 1 0.000018113 -0.000052659 0.000001661 19 1 0.000002510 -0.000002751 0.000042047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625627 RMS 0.000158844 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597796 -0.060387 0.001463 2 8 0 2.532956 1.304082 0.061898 3 7 0 1.480278 -0.676933 -0.056739 4 6 0 0.511360 0.333412 -0.027563 5 6 0 1.178044 1.630835 0.030547 6 8 0 0.781048 2.757301 0.043930 7 6 0 3.956161 -0.660483 0.025074 8 1 0 4.708917 0.095518 -0.193631 9 1 0 4.158003 -1.083938 1.011990 10 1 0 4.012891 -1.466446 -0.706525 11 6 0 -0.824538 0.125681 -0.027760 12 16 0 -1.995327 1.428504 -0.028311 13 16 0 -1.476636 -1.501257 -0.014473 14 6 0 -3.188461 -0.984547 -0.363399 15 6 0 -3.422759 0.347594 0.321930 16 1 0 -3.850737 -1.756704 0.031058 17 1 0 -3.326582 -0.906577 -1.442814 18 1 0 -3.521586 0.227378 1.401826 19 1 0 -4.310827 0.846969 -0.068501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367344 0.000000 3 N 1.277640 2.246470 0.000000 4 C 2.123472 2.244339 1.400160 0.000000 5 C 2.208342 1.394109 2.329111 1.459847 0.000000 6 O 3.352871 2.276259 3.506140 2.439894 1.194449 7 C 1.485203 2.426186 2.477289 3.585701 3.601125 8 H 2.125841 2.502145 3.322579 4.207572 3.856751 9 H 2.122044 3.040738 2.911709 4.048154 4.148902 10 H 2.116777 3.233652 2.731242 3.995147 4.262956 11 C 3.427513 3.559415 2.440739 1.351953 2.505838 12 S 4.828505 4.530891 4.063681 2.735454 3.180359 13 S 4.321731 4.894138 3.069957 2.705237 4.106014 14 C 5.870942 6.176837 4.688900 3.941887 5.105073 15 C 6.042866 6.037635 5.023228 3.949638 4.785290 16 H 6.667979 7.079611 5.439975 4.837345 6.063337 17 H 6.156316 6.440913 5.007978 4.274378 5.375956 18 H 6.284160 6.293821 5.288084 4.280076 5.092801 19 H 6.968304 6.860272 5.988264 4.849629 5.545445 6 7 8 9 10 6 O 0.000000 7 C 4.665077 0.000000 8 H 4.750756 1.089041 0.000000 9 H 5.205390 1.092730 1.774302 0.000000 10 H 5.371037 1.089970 1.785285 1.766541 0.000000 11 C 3.083580 4.845196 5.536023 5.231632 5.137735 12 S 3.078827 6.307688 6.837476 6.727412 6.703686 13 S 4.820359 5.497613 6.390842 5.742555 5.533088 14 C 5.470314 7.162510 7.972699 7.474764 7.225610 15 C 4.853448 7.453376 8.151902 7.745542 7.722523 16 H 6.467598 7.883488 8.760644 8.096589 7.903476 17 H 5.701494 7.433277 8.193528 7.878866 7.397530 18 H 5.172722 7.655093 8.384751 7.800488 8.005157 19 H 5.439595 8.403824 9.051857 8.753110 8.662751 11 12 13 14 15 11 C 0.000000 12 S 1.751598 0.000000 13 S 1.752808 2.975354 0.000000 14 C 2.633133 2.712686 1.821835 0.000000 15 C 2.631023 1.824444 2.705331 1.516302 0.000000 16 H 3.564367 3.686681 2.388238 1.091069 2.166989 17 H 3.054204 3.037377 2.411660 1.091006 2.167145 18 H 3.054198 2.411942 3.029175 2.166968 1.091052 19 H 3.560354 2.387747 3.680994 2.168206 1.091089 16 17 18 19 16 H 0.000000 17 H 1.780380 0.000000 18 H 2.433912 3.068527 0.000000 19 H 2.645885 2.435651 1.780071 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4998100 0.4934879 0.3759038 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0180317972 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0094007208 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51547026 A.U. after 8 cycles Convg = 0.9104D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11075448D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000414 -0.000001904 -0.000013049 2 8 0.000000170 -0.000005066 0.000073964 3 7 0.000000365 0.000002609 -0.000074613 4 6 0.000000941 0.000002036 -0.000023775 5 6 0.000001460 -0.000001767 0.000062288 6 8 0.000002692 -0.000002339 0.000118172 7 6 -0.000003592 0.000000018 -0.000004802 8 1 -0.000027812 -0.000078208 -0.000369885 9 1 0.000146412 0.000351117 0.000122716 10 1 -0.000122996 -0.000260655 0.000267934 11 6 0.000000792 0.000001337 -0.000028787 12 16 0.000000122 0.000000232 0.000033850 13 16 0.000002743 0.000000482 -0.000091064 14 6 -0.000004240 0.000011535 -0.000040833 15 6 0.000005058 -0.000013444 0.000010984 16 1 0.000004335 -0.000003287 -0.000055530 17 1 -0.000024409 0.000049025 -0.000035428 18 1 0.000018202 -0.000052383 0.000007768 19 1 0.000000172 0.000000663 0.000040090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369885 RMS 0.000094830 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000083 Magnitude of corrector gradient = 0.0007042615 Magnitude of analytic gradient = 0.0007159528 Magnitude of difference = 0.0000143961 Angle between gradients (degrees)= 0.6778 Pt 49 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 4.62551 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597793 -0.060534 0.000470 2 8 0 2.532986 1.303693 0.067341 3 7 0 1.480320 -0.676741 -0.062248 4 6 0 0.511422 0.333557 -0.029248 5 6 0 1.178166 1.630704 0.035175 6 8 0 0.781250 2.757145 0.052622 7 6 0 3.955939 -0.660602 0.024735 8 1 0 4.706915 0.089983 -0.221117 9 1 0 4.168742 -1.058052 1.021203 10 1 0 4.003673 -1.485741 -0.686838 11 6 0 -0.824466 0.125773 -0.029806 12 16 0 -1.995310 1.428525 -0.025767 13 16 0 -1.476439 -1.501240 -0.021100 14 6 0 -3.188747 -0.983706 -0.366415 15 6 0 -3.422398 0.346614 0.322726 16 1 0 -3.850422 -1.756953 0.026928 17 1 0 -3.328304 -0.902971 -1.445443 18 1 0 -3.520310 0.223521 1.402387 19 1 0 -4.310810 0.847025 -0.065604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367401 0.000000 3 N 1.277650 2.246556 0.000000 4 C 2.123473 2.244374 1.400198 0.000000 5 C 2.208356 1.394098 2.329183 1.459893 0.000000 6 O 3.352889 2.276251 3.506204 2.439936 1.194452 7 C 1.485002 2.425915 2.477199 3.585521 3.600863 8 H 2.126065 2.506445 3.320244 4.206935 3.858961 9 H 2.122456 3.027109 2.923504 4.051668 4.140678 10 H 2.116627 3.242322 2.722482 3.992254 4.268142 11 C 3.427461 3.559413 2.440722 1.351951 2.505908 12 S 4.828517 4.530973 4.063678 2.735447 3.180493 13 S 4.321512 4.893972 3.069840 2.705206 4.105992 14 C 5.871192 6.177262 4.689023 3.942095 5.105521 15 C 6.042543 6.037203 5.023157 3.949557 4.785056 16 H 6.667685 7.079342 5.439819 4.837259 6.063249 17 H 6.157839 6.443027 5.008719 4.275290 5.377732 18 H 6.283092 6.292178 5.287904 4.279783 5.091670 19 H 6.968273 6.860303 5.988243 4.849628 5.545553 6 7 8 9 10 6 O 0.000000 7 C 4.664806 0.000000 8 H 4.753896 1.089856 0.000000 9 H 5.193167 1.093710 1.775098 0.000000 10 H 5.378931 1.090629 1.787276 1.768494 0.000000 11 C 3.083705 4.844960 5.534805 5.238148 5.132212 12 S 3.079068 6.307484 6.837373 6.728651 6.702071 13 S 4.820419 5.497227 6.387947 5.757680 5.520424 14 C 5.470872 7.162676 7.969655 7.487567 7.217037 15 C 4.853275 7.452727 8.151525 7.751540 7.715134 16 H 6.467622 7.882973 8.757895 8.110736 7.891124 17 H 5.703427 7.435076 8.188386 7.893927 7.394118 18 H 5.171512 7.653358 8.386944 7.804438 7.993545 19 H 5.439817 8.403584 9.050782 8.758611 8.657850 11 12 13 14 15 11 C 0.000000 12 S 1.751585 0.000000 13 S 1.752803 2.975360 0.000000 14 C 2.633263 2.712783 1.821835 0.000000 15 C 2.631026 1.824434 2.705464 1.516332 0.000000 16 H 3.564307 3.686664 2.388198 1.091074 2.166956 17 H 3.054758 3.037799 2.411655 1.091006 2.167196 18 H 3.054227 2.411905 3.029607 2.167024 1.091057 19 H 3.560348 2.387733 3.681030 2.168199 1.091094 16 17 18 19 16 H 0.000000 17 H 1.780385 0.000000 18 H 2.433750 3.068547 0.000000 19 H 2.645982 2.435520 1.780069 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4997555 0.4934979 0.3759106 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0086702415 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0000376813 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51554355 A.U. after 12 cycles Convg = 0.4060D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11047666D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004817 -0.000008186 -0.000003928 2 8 -0.000005659 -0.000028255 0.000073118 3 7 0.000011570 0.000028346 -0.000072626 4 6 0.000004182 0.000010166 -0.000027119 5 6 -0.000003062 0.000007509 0.000065908 6 8 0.000009220 -0.000030020 0.000128640 7 6 0.000336801 -0.000215277 0.000034889 8 1 -0.000331733 -0.000465615 -0.000287427 9 1 0.000092925 0.000575296 -0.000396890 10 1 -0.000112975 0.000131778 0.000658272 11 6 0.000000116 0.000001654 -0.000030459 12 16 0.000002010 -0.000005593 0.000038140 13 16 0.000000640 0.000007626 -0.000098365 14 6 -0.000005616 0.000014869 -0.000045933 15 6 0.000004673 -0.000017414 0.000012645 16 1 0.000005085 -0.000001778 -0.000062152 17 1 -0.000024976 0.000053279 -0.000033184 18 1 0.000019048 -0.000056766 0.000002734 19 1 0.000002570 -0.000001619 0.000043737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658272 RMS 0.000167295 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597787 -0.060550 0.000545 2 8 0 2.532989 1.303650 0.067370 3 7 0 1.480317 -0.676729 -0.062187 4 6 0 0.511424 0.333565 -0.029244 5 6 0 1.178176 1.630679 0.035223 6 8 0 0.781267 2.757107 0.052737 7 6 0 3.955909 -0.660605 0.024762 8 1 0 4.706621 0.089250 -0.220934 9 1 0 4.168842 -1.057853 1.020351 10 1 0 4.003853 -1.485108 -0.686291 11 6 0 -0.824464 0.125782 -0.029837 12 16 0 -1.995309 1.428519 -0.025738 13 16 0 -1.476438 -1.501222 -0.021218 14 6 0 -3.188752 -0.983685 -0.366473 15 6 0 -3.422388 0.346591 0.322735 16 1 0 -3.850415 -1.756951 0.026846 17 1 0 -3.328336 -0.902898 -1.445485 18 1 0 -3.520273 0.223444 1.402384 19 1 0 -4.310809 0.847013 -0.065546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367372 0.000000 3 N 1.277635 2.246510 0.000000 4 C 2.123470 2.244354 1.400190 0.000000 5 C 2.208338 1.394095 2.329144 1.459870 0.000000 6 O 3.352859 2.276243 3.506153 2.439896 1.194438 7 C 1.484974 2.425864 2.477171 3.585494 3.600819 8 H 2.125718 2.506504 3.319784 4.206675 3.858957 9 H 2.121989 3.026696 2.923237 4.051470 4.140383 10 H 2.116160 3.241700 2.722355 3.992035 4.267689 11 C 3.427454 3.559398 2.440714 1.351950 2.505896 12 S 4.828514 4.530976 4.063665 2.735442 3.180501 13 S 4.321495 4.893941 3.069832 2.705199 4.105967 14 C 5.871193 6.177251 4.689031 3.942102 5.105518 15 C 6.042522 6.037191 5.023132 3.949548 4.785052 16 H 6.667666 7.079319 5.439808 4.837255 6.063236 17 H 6.157879 6.443036 5.008772 4.275316 5.377746 18 H 6.283029 6.292144 5.287833 4.279750 5.091646 19 H 6.968266 6.860302 5.988233 4.849626 5.545560 6 7 8 9 10 6 O 0.000000 7 C 4.664750 0.000000 8 H 4.754026 1.089136 0.000000 9 H 5.192867 1.092861 1.773652 0.000000 10 H 5.378440 1.089817 1.785789 1.767030 0.000000 11 C 3.083677 4.844930 5.534506 5.238034 5.132109 12 S 3.079071 6.307455 6.837222 6.728530 6.701903 13 S 4.820381 5.497194 6.387465 5.757659 5.520523 14 C 5.470860 7.162654 7.969271 7.487521 7.217151 15 C 4.853267 7.452683 8.151232 7.751510 7.715070 16 H 6.467602 7.882936 8.757438 8.110751 7.891261 17 H 5.703432 7.435089 8.188065 7.893798 7.394345 18 H 5.171484 7.653279 8.386593 7.804497 7.993384 19 H 5.439824 8.403552 9.050546 8.758548 8.657812 11 12 13 14 15 11 C 0.000000 12 S 1.751576 0.000000 13 S 1.752794 2.975337 0.000000 14 C 2.633267 2.712772 1.821829 0.000000 15 C 2.631021 1.824432 2.705446 1.516321 0.000000 16 H 3.564306 3.686652 2.388195 1.091072 2.166944 17 H 3.054769 3.037786 2.411649 1.090998 2.167180 18 H 3.054207 2.411898 3.029584 2.167008 1.091050 19 H 3.560344 2.387734 3.681010 2.168185 1.091089 16 17 18 19 16 H 0.000000 17 H 1.780374 0.000000 18 H 2.433734 3.068524 0.000000 19 H 2.645964 2.435502 1.780057 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4998104 0.4935012 0.3759145 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0230296378 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0143978719 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51554481 A.U. after 8 cycles Convg = 0.9165D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11050031D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000638 -0.000002368 -0.000012281 2 8 0.000000016 -0.000005953 0.000078289 3 7 0.000000735 0.000003118 -0.000075857 4 6 0.000001068 0.000002425 -0.000023156 5 6 0.000001300 -0.000001843 0.000067094 6 8 0.000003084 -0.000003700 0.000126558 7 6 -0.000004114 0.000001220 -0.000005960 8 1 -0.000034977 -0.000095384 -0.000399385 9 1 0.000161604 0.000384017 0.000120395 10 1 -0.000131222 -0.000275715 0.000296483 11 6 0.000000789 0.000001413 -0.000029391 12 16 0.000000251 0.000000025 0.000037144 13 16 0.000002549 0.000000893 -0.000097185 14 6 -0.000004359 0.000012711 -0.000044592 15 6 0.000005260 -0.000014648 0.000011430 16 1 0.000004477 -0.000003341 -0.000061242 17 1 -0.000025110 0.000053385 -0.000038490 18 1 0.000018946 -0.000056857 0.000007609 19 1 0.000000340 0.000000603 0.000042536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399385 RMS 0.000102660 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000014 Magnitude of corrector gradient = 0.0007632983 Magnitude of analytic gradient = 0.0007750641 Magnitude of difference = 0.0000203892 Angle between gradients (degrees)= 1.2405 Pt 50 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 4.72544 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597781 -0.060722 -0.000325 2 8 0 2.533021 1.303222 0.072688 3 7 0 1.480355 -0.676545 -0.067359 4 6 0 0.511484 0.333699 -0.030724 5 6 0 1.178302 1.630514 0.039843 6 8 0 0.781472 2.756903 0.061341 7 6 0 3.955673 -0.660731 0.024384 8 1 0 4.704304 0.083001 -0.248414 9 1 0 4.179802 -1.031709 1.028671 10 1 0 3.994752 -1.503835 -0.666097 11 6 0 -0.824395 0.125870 -0.031740 12 16 0 -1.995286 1.428531 -0.023148 13 16 0 -1.476264 -1.501193 -0.027731 14 6 0 -3.189024 -0.982827 -0.369522 15 6 0 -3.422046 0.345610 0.323495 16 1 0 -3.850128 -1.757180 0.022609 17 1 0 -3.329950 -0.899252 -1.448148 18 1 0 -3.519064 0.219571 1.402895 19 1 0 -4.310790 0.847070 -0.062717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367430 0.000000 3 N 1.277643 2.246596 0.000000 4 C 2.123471 2.244389 1.400230 0.000000 5 C 2.208351 1.394082 2.329216 1.459917 0.000000 6 O 3.352878 2.276235 3.506218 2.439936 1.194440 7 C 1.484753 2.425568 2.477068 3.585299 3.600533 8 H 2.125945 2.511277 3.317158 4.205945 3.861422 9 H 2.122367 3.012921 2.935036 4.055023 4.132096 10 H 2.115976 3.249927 2.713869 3.989158 4.272574 11 C 3.427403 3.559397 2.440699 1.351949 2.505968 12 S 4.828526 4.531055 4.063666 2.735436 3.180633 13 S 4.321291 4.893792 3.069725 2.705177 4.105957 14 C 5.871430 6.177650 4.689159 3.942306 5.105944 15 C 6.042208 6.036783 5.023057 3.949464 4.784834 16 H 6.667386 7.079065 5.439662 4.837177 6.063157 17 H 6.159328 6.445019 5.009512 4.276198 5.379421 18 H 6.281989 6.290587 5.287614 4.279440 5.090571 19 H 6.968237 6.860332 5.988220 4.849629 5.545668 6 7 8 9 10 6 O 0.000000 7 C 4.664455 0.000000 8 H 4.757553 1.089956 0.000000 9 H 5.180536 1.093825 1.774438 0.000000 10 H 5.385928 1.090465 1.787728 1.769007 0.000000 11 C 3.083797 4.844682 5.533109 5.244659 5.126648 12 S 3.079301 6.307234 6.837083 6.729846 6.700202 13 S 4.820445 5.496821 6.384183 5.772996 5.508134 14 C 5.471385 7.162793 7.965882 7.500462 7.208747 15 C 4.853104 7.452042 8.150681 7.757730 7.707699 16 H 6.467624 7.882433 8.754315 8.125161 7.879127 17 H 5.705244 7.436770 8.182507 7.908764 7.391101 18 H 5.170341 7.651596 8.388638 7.808860 7.981747 19 H 5.440035 8.403301 9.049320 8.764194 8.652910 11 12 13 14 15 11 C 0.000000 12 S 1.751567 0.000000 13 S 1.752793 2.975347 0.000000 14 C 2.633396 2.712863 1.821831 0.000000 15 C 2.631020 1.824424 2.705570 1.516349 0.000000 16 H 3.564252 3.686636 2.388157 1.091077 2.166913 17 H 3.055306 3.038178 2.411653 1.091000 2.167229 18 H 3.054210 2.411863 3.029975 2.167060 1.091055 19 H 3.560343 2.387722 3.681046 2.168182 1.091095 16 17 18 19 16 H 0.000000 17 H 1.780380 0.000000 18 H 2.433585 3.068546 0.000000 19 H 2.646055 2.435386 1.780057 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4997634 0.4935107 0.3759216 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0141095902 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0054763118 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51562364 A.U. after 12 cycles Convg = 0.3944D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11028232D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006037 -0.000005384 -0.000002618 2 8 -0.000004703 -0.000029113 0.000076455 3 7 0.000010054 0.000027289 -0.000072622 4 6 0.000003252 0.000009807 -0.000026261 5 6 -0.000002641 0.000007101 0.000069804 6 8 0.000009291 -0.000030399 0.000135590 7 6 0.000337253 -0.000212842 0.000038003 8 1 -0.000338604 -0.000475590 -0.000301607 9 1 0.000100433 0.000589678 -0.000400014 10 1 -0.000113745 0.000124829 0.000667474 11 6 0.000000395 0.000001438 -0.000030542 12 16 0.000002148 -0.000006687 0.000041142 13 16 0.000000639 0.000009179 -0.000103524 14 6 -0.000005414 0.000016400 -0.000049278 15 6 0.000005223 -0.000018602 0.000013036 16 1 0.000005128 -0.000001781 -0.000067490 17 1 -0.000025015 0.000057102 -0.000035674 18 1 0.000019543 -0.000060733 0.000002235 19 1 0.000002799 -0.000001692 0.000045891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667474 RMS 0.000170390 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597772 -0.060741 -0.000258 2 8 0 2.533025 1.303174 0.072745 3 7 0 1.480349 -0.676534 -0.067346 4 6 0 0.511485 0.333708 -0.030758 5 6 0 1.178313 1.630489 0.039901 6 8 0 0.781491 2.756865 0.061492 7 6 0 3.955646 -0.660739 0.024427 8 1 0 4.703995 0.082298 -0.248176 9 1 0 4.179867 -1.031539 1.027844 10 1 0 3.994971 -1.503187 -0.665575 11 6 0 -0.824392 0.125879 -0.031809 12 16 0 -1.995285 1.428524 -0.023125 13 16 0 -1.476260 -1.501174 -0.027908 14 6 0 -3.189034 -0.982802 -0.369586 15 6 0 -3.422025 0.345584 0.323514 16 1 0 -3.850115 -1.757178 0.022532 17 1 0 -3.330018 -0.899168 -1.448192 18 1 0 -3.518997 0.219480 1.402903 19 1 0 -4.310786 0.847060 -0.062624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367402 0.000000 3 N 1.277630 2.246552 0.000000 4 C 2.123467 2.244371 1.400222 0.000000 5 C 2.208333 1.394079 2.329180 1.459895 0.000000 6 O 3.352849 2.276228 3.506170 2.439899 1.194428 7 C 1.484731 2.425518 2.477048 3.585277 3.600491 8 H 2.125581 2.511302 3.316688 4.205664 3.861387 9 H 2.121902 3.012506 2.934769 4.054820 4.131798 10 H 2.115529 3.249318 2.713772 3.988966 4.272140 11 C 3.427394 3.559382 2.440688 1.351947 2.505957 12 S 4.828520 4.531058 4.063650 2.735430 3.180642 13 S 4.321267 4.893757 3.069710 2.705167 4.105930 14 C 5.871433 6.177645 4.689167 3.942315 5.105946 15 C 6.042176 6.036761 5.023024 3.949450 4.784823 16 H 6.667359 7.079036 5.439643 4.837169 6.063141 17 H 6.159397 6.445063 5.009584 4.276243 5.379464 18 H 6.281898 6.290522 5.287525 4.279394 5.090524 19 H 6.968226 6.860329 5.988205 4.849623 5.545672 6 7 8 9 10 6 O 0.000000 7 C 4.664402 0.000000 8 H 4.757650 1.089239 0.000000 9 H 5.180232 1.092984 1.773012 0.000000 10 H 5.385455 1.089664 1.786253 1.767571 0.000000 11 C 3.083772 4.844656 5.532791 5.244530 5.126576 12 S 3.079307 6.307206 6.836908 6.729706 6.700062 13 S 4.820407 5.496787 6.383686 5.772949 5.508265 14 C 5.471381 7.162780 7.965493 7.500393 7.208907 15 C 4.853090 7.451991 8.150359 7.757662 7.707664 16 H 6.467602 7.882391 8.753842 8.125135 7.879301 17 H 5.705281 7.436824 8.182217 7.908644 7.391400 18 H 5.170290 7.651487 8.388234 7.808855 7.981597 19 H 5.440041 8.403269 9.049064 8.764100 8.652908 11 12 13 14 15 11 C 0.000000 12 S 1.751556 0.000000 13 S 1.752783 2.975321 0.000000 14 C 2.633401 2.712852 1.821826 0.000000 15 C 2.631012 1.824420 2.705552 1.516338 0.000000 16 H 3.564247 3.686622 2.388153 1.091074 2.166900 17 H 3.055328 3.038171 2.411646 1.090991 2.167214 18 H 3.054186 2.411854 3.029958 2.167043 1.091048 19 H 3.560336 2.387720 3.681025 2.168167 1.091090 16 17 18 19 16 H 0.000000 17 H 1.780369 0.000000 18 H 2.433566 3.068523 0.000000 19 H 2.646040 2.435368 1.780045 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4998173 0.4935143 0.3759256 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0284877824 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0198552856 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51562486 A.U. after 8 cycles Convg = 0.9254D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11030163D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001389 -0.000003117 -0.000011053 2 8 -0.000000095 -0.000007569 0.000081454 3 7 0.000001292 0.000003753 -0.000075751 4 6 0.000001176 0.000002954 -0.000022016 5 6 0.000001216 -0.000001931 0.000071073 6 8 0.000003727 -0.000005441 0.000133409 7 6 -0.000005225 0.000002278 -0.000006281 8 1 -0.000042540 -0.000112052 -0.000424402 9 1 0.000175283 0.000413342 0.000115282 10 1 -0.000137087 -0.000286840 0.000321980 11 6 0.000000703 0.000001642 -0.000029480 12 16 0.000000317 -0.000000221 0.000040087 13 16 0.000002387 0.000001519 -0.000102156 14 6 -0.000004380 0.000013855 -0.000047999 15 6 0.000005343 -0.000015768 0.000011785 16 1 0.000004546 -0.000003337 -0.000066708 17 1 -0.000025230 0.000057412 -0.000041205 18 1 0.000019464 -0.000060895 0.000007292 19 1 0.000000495 0.000000415 0.000044689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424402 RMS 0.000109403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000094 Magnitude of corrector gradient = 0.0008144488 Magnitude of analytic gradient = 0.0008259771 Magnitude of difference = 0.0000269774 Angle between gradients (degrees)= 1.7039 Pt 51 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 4.82537 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597759 -0.060944 -0.001007 2 8 0 2.533064 1.302699 0.077939 3 7 0 1.480374 -0.676357 -0.072183 4 6 0 0.511541 0.333836 -0.032039 5 6 0 1.178448 1.630292 0.044514 6 8 0 0.781709 2.756616 0.070013 7 6 0 3.955397 -0.660878 0.024017 8 1 0 4.701338 0.075370 -0.275615 9 1 0 4.191024 -1.005157 1.035290 10 1 0 3.986021 -1.521341 -0.644910 11 6 0 -0.824328 0.125971 -0.033574 12 16 0 -1.995264 1.428529 -0.020487 13 16 0 -1.476104 -1.501124 -0.034323 14 6 0 -3.189288 -0.981923 -0.372675 15 6 0 -3.421702 0.344594 0.324244 16 1 0 -3.849848 -1.757393 0.018172 17 1 0 -3.331523 -0.895471 -1.450896 18 1 0 -3.517846 0.215573 1.403367 19 1 0 -4.310771 0.847109 -0.059845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367458 0.000000 3 N 1.277634 2.246633 0.000000 4 C 2.123468 2.244403 1.400264 0.000000 5 C 2.208346 1.394065 2.329250 1.459939 0.000000 6 O 3.352868 2.276220 3.506231 2.439932 1.194428 7 C 1.484496 2.425196 2.476941 3.585072 3.600184 8 H 2.125803 2.516496 3.313773 4.204822 3.864068 9 H 2.122250 2.998592 2.946563 4.058409 4.123450 10 H 2.115336 3.257116 2.705602 3.986139 4.276747 11 C 3.427342 3.559382 2.440670 1.351945 2.506030 12 S 4.828537 4.531145 4.063653 2.735427 3.180783 13 S 4.321063 4.893613 3.069598 2.705147 4.105926 14 C 5.871648 6.178015 4.689287 3.942512 5.106352 15 C 6.041867 6.036379 5.022932 3.949362 4.784626 16 H 6.667079 7.078792 5.439491 4.837094 6.063074 17 H 6.160762 6.446911 5.010310 4.277090 5.381038 18 H 6.280871 6.289047 5.287248 4.279058 5.089508 19 H 6.968199 6.860365 5.988193 4.849630 5.545790 6 7 8 9 10 6 O 0.000000 7 C 4.664084 0.000000 8 H 4.761516 1.090077 0.000000 9 H 5.167796 1.093947 1.773818 0.000000 10 H 5.392555 1.090320 1.788168 1.769617 0.000000 11 C 3.083890 4.844400 5.531196 5.251254 5.121213 12 S 3.079543 6.306978 6.836711 6.731096 6.698314 13 S 4.820473 5.496418 6.379995 5.788470 5.496183 14 C 5.471880 7.162888 7.961738 7.513449 7.200704 15 C 4.852953 7.451356 8.149607 7.764085 7.700346 16 H 6.467634 7.881892 8.750321 8.139780 7.867416 17 H 5.706977 7.438387 8.176226 7.923501 7.388354 18 H 5.169227 7.649845 8.390091 7.813599 7.969964 19 H 5.440260 8.403010 9.047665 8.769876 8.648041 11 12 13 14 15 11 C 0.000000 12 S 1.751548 0.000000 13 S 1.752784 2.975329 0.000000 14 C 2.633526 2.712933 1.821827 0.000000 15 C 2.631004 1.824412 2.705661 1.516364 0.000000 16 H 3.564199 3.686607 2.388115 1.091080 2.166873 17 H 3.055843 3.038525 2.411654 1.090993 2.167260 18 H 3.054156 2.411820 3.030300 2.167089 1.091054 19 H 3.560339 2.387712 3.681058 2.168166 1.091095 16 17 18 19 16 H 0.000000 17 H 1.780375 0.000000 18 H 2.433431 3.068543 0.000000 19 H 2.646123 2.435270 1.780044 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4997798 0.4935234 0.3759333 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0203909871 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0117569281 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51570827 A.U. after 11 cycles Convg = 0.9715D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11013496D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 1.92D-10 1.67D-07 XBig12= 1.75D-01 1.47D-01. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 1.92D-10 1.67D-07 XBig12= 3.40D-02 5.31D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 1.92D-10 1.67D-07 XBig12= 5.52D-04 5.95D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 1.92D-10 1.67D-07 XBig12= 1.24D-05 6.98D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 1.92D-10 1.67D-07 XBig12= 1.45D-07 6.10D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 35 vectors produced by pass 5 Test12= 1.92D-10 1.67D-07 XBig12= 1.26D-09 4.95D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 6 Test12= 1.92D-10 1.67D-07 XBig12= 8.38D-12 2.80D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 309 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015079 -0.000006302 -0.000001767 2 8 0.000019000 -0.000035433 0.000078369 3 7 0.000013257 0.000025497 -0.000071583 4 6 -0.000009852 0.000005011 -0.000024824 5 6 0.000001939 0.000005663 0.000072470 6 8 0.000004267 -0.000012757 0.000140273 7 6 0.000351807 -0.000213850 0.000045643 8 1 -0.000348910 -0.000492865 -0.000308180 9 1 0.000106465 0.000600705 -0.000417789 10 1 -0.000112919 0.000128410 0.000679909 11 6 -0.000009429 0.000008922 -0.000030195 12 16 -0.000022347 -0.000027979 0.000045888 13 16 -0.000012156 0.000026222 -0.000106838 14 6 -0.000001018 0.000018410 -0.000050737 15 6 -0.000009411 -0.000024493 0.000012078 16 1 0.000003733 -0.000001039 -0.000071661 17 1 -0.000018397 0.000063867 -0.000034663 18 1 0.000028037 -0.000065265 -0.000002766 19 1 0.000000854 -0.000002724 0.000046373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679909 RMS 0.000175107 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597798 -0.060967 -0.000943 2 8 0 2.533164 1.302659 0.077822 3 7 0 1.480373 -0.676310 -0.072046 4 6 0 0.511532 0.333908 -0.032048 5 6 0 1.178526 1.630329 0.044408 6 8 0 0.781842 2.756664 0.069875 7 6 0 3.955423 -0.660929 0.024071 8 1 0 4.701058 0.074616 -0.275431 9 1 0 4.191155 -1.004944 1.034500 10 1 0 3.986265 -1.520800 -0.644331 11 6 0 -0.824364 0.126062 -0.033587 12 16 0 -1.995440 1.428493 -0.020596 13 16 0 -1.476140 -1.501022 -0.034224 14 6 0 -3.189318 -0.981945 -0.372635 15 6 0 -3.421808 0.344540 0.324247 16 1 0 -3.849860 -1.757434 0.018201 17 1 0 -3.331494 -0.895484 -1.450848 18 1 0 -3.517808 0.215545 1.403370 19 1 0 -4.310905 0.847021 -0.059803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367427 0.000000 3 N 1.277632 2.246586 0.000000 4 C 2.123535 2.244447 1.400283 0.000000 5 C 2.208364 1.394104 2.329218 1.459943 0.000000 6 O 3.352873 2.276251 3.506195 2.439919 1.194420 7 C 1.484495 2.425158 2.476963 3.585140 3.600199 8 H 2.125424 2.516474 3.313316 4.204592 3.864035 9 H 2.121797 2.998200 2.946317 4.058284 4.123212 10 H 2.114923 3.256522 2.705580 3.986050 4.276373 11 C 3.427425 3.559464 2.440716 1.351970 2.506087 12 S 4.828738 4.531421 4.063757 2.735536 3.181041 13 S 4.321093 4.893639 3.069618 2.705146 4.105946 14 C 5.871718 6.178117 4.689327 3.942558 5.106463 15 C 6.042007 6.036589 5.023004 3.949459 4.784834 16 H 6.667133 7.078892 5.439518 4.837146 6.063191 17 H 6.160775 6.446928 5.010309 4.277061 5.381060 18 H 6.280859 6.289130 5.287161 4.279021 5.089592 19 H 6.968363 6.860599 5.988288 4.849738 5.546015 6 7 8 9 10 6 O 0.000000 7 C 4.664081 0.000000 8 H 4.761603 1.089358 0.000000 9 H 5.167553 1.093106 1.772391 0.000000 10 H 5.392135 1.089537 1.786721 1.768209 0.000000 11 C 3.083937 4.844486 5.530951 5.251230 5.121261 12 S 3.079857 6.307174 6.836739 6.731181 6.698370 13 S 4.820499 5.496456 6.379545 5.788480 5.496407 14 C 5.472032 7.162943 7.961395 7.513451 7.200915 15 C 4.853218 7.451484 8.149443 7.764198 7.700466 16 H 6.467798 7.881928 8.749904 8.139841 7.867642 17 H 5.707042 7.438384 8.175854 7.923331 7.388578 18 H 5.169380 7.649827 8.389755 7.813691 7.969886 19 H 5.440554 8.403161 9.047573 8.769965 8.648195 11 12 13 14 15 11 C 0.000000 12 S 1.751546 0.000000 13 S 1.752774 2.975217 0.000000 14 C 2.633561 2.712838 1.821796 0.000000 15 C 2.631063 1.824390 2.705591 1.516331 0.000000 16 H 3.564248 3.686531 2.388104 1.091077 2.166838 17 H 3.055796 3.038343 2.411605 1.090978 2.167206 18 H 3.054094 2.411747 3.030130 2.167045 1.091037 19 H 3.560398 2.387682 3.681012 2.168165 1.091089 16 17 18 19 16 H 0.000000 17 H 1.780383 0.000000 18 H 2.433434 3.068495 0.000000 19 H 2.646098 2.435277 1.780067 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4998498 0.4934976 0.3759215 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0241591217 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0155259463 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51570952 A.U. after 8 cycles Convg = 0.9560D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11015819D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020769 -0.000002850 -0.000008640 2 8 -0.000021446 0.000000751 0.000082580 3 7 -0.000007559 0.000002549 -0.000074712 4 6 0.000013949 0.000007546 -0.000020418 5 6 0.000000075 -0.000002454 0.000074579 6 8 0.000012941 -0.000019584 0.000138799 7 6 -0.000016673 0.000001870 -0.000005774 8 1 -0.000051350 -0.000133428 -0.000444876 9 1 0.000186409 0.000437490 0.000099246 10 1 -0.000138846 -0.000282836 0.000352772 11 6 0.000009969 -0.000003915 -0.000028803 12 16 0.000021891 0.000021671 0.000039545 13 16 0.000016217 -0.000014090 -0.000104014 14 6 -0.000008947 0.000013100 -0.000052207 15 6 0.000017806 -0.000012567 0.000013264 16 1 0.000006150 -0.000005235 -0.000074103 17 1 -0.000029719 0.000058138 -0.000048194 18 1 0.000010750 -0.000065295 0.000012587 19 1 -0.000000848 -0.000000860 0.000048369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444876 RMS 0.000115110 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000006 Magnitude of corrector gradient = 0.0008666261 Magnitude of analytic gradient = 0.0008690601 Magnitude of difference = 0.0000619331 Angle between gradients (degrees)= 4.0866 Pt 52 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 4.92529 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597730 -0.061199 -0.001585 2 8 0 2.533089 1.302142 0.083078 3 7 0 1.480394 -0.676212 -0.076796 4 6 0 0.511598 0.333923 -0.033294 5 6 0 1.178577 1.630013 0.049109 6 8 0 0.781906 2.756255 0.078546 7 6 0 3.955126 -0.661013 0.023696 8 1 0 4.698010 0.067111 -0.302643 9 1 0 4.202396 -0.978361 1.041087 10 1 0 3.977539 -1.538228 -0.623200 11 6 0 -0.824259 0.126032 -0.035393 12 16 0 -1.995205 1.428505 -0.017855 13 16 0 -1.475966 -1.501071 -0.040929 14 6 0 -3.189572 -0.981007 -0.375820 15 6 0 -3.421334 0.343593 0.324989 16 1 0 -3.849592 -1.757572 0.013769 17 1 0 -3.333134 -0.891690 -1.453626 18 1 0 -3.516586 0.211599 1.403832 19 1 0 -4.310717 0.847181 -0.056963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367496 0.000000 3 N 1.277630 2.246688 0.000000 4 C 2.123458 2.244419 1.400296 0.000000 5 C 2.208340 1.394043 2.329295 1.459966 0.000000 6 O 3.352863 2.276204 3.506258 2.439932 1.194419 7 C 1.484230 2.424808 2.476818 3.584833 3.599815 8 H 2.125623 2.522096 3.310074 4.203544 3.866886 9 H 2.122099 2.984135 2.958083 4.061819 4.114744 10 H 2.114684 3.263888 2.697659 3.983175 4.280647 11 C 3.427274 3.559361 2.440642 1.351938 2.506082 12 S 4.828513 4.531180 4.063630 2.735399 3.180877 13 S 4.320855 4.893455 3.069486 2.705120 4.105897 14 C 5.871879 6.178365 4.689445 3.942717 5.106731 15 C 6.041494 6.035933 5.022785 3.949230 4.784367 16 H 6.666774 7.078507 5.439328 4.836997 6.062957 17 H 6.162247 6.448793 5.011202 4.278018 5.382632 18 H 6.279688 6.287467 5.286802 4.278617 5.088391 19 H 6.968132 6.860340 5.988161 4.849609 5.545847 6 7 8 9 10 6 O 0.000000 7 C 4.663695 0.000000 8 H 4.765781 1.090201 0.000000 9 H 5.154958 1.094046 1.773204 0.000000 10 H 5.398806 1.090175 1.788560 1.770272 0.000000 11 C 3.083962 4.844115 5.529046 5.257923 5.115911 12 S 3.079701 6.306682 6.836199 6.732356 6.696388 13 S 4.820487 5.496056 6.375396 5.804118 5.484628 14 C 5.472313 7.163010 7.957251 7.526541 7.192995 15 C 4.852721 7.450649 8.148259 7.770562 7.693091 16 H 6.467581 7.881380 8.745918 8.154573 7.856069 17 H 5.708644 7.440055 8.169660 7.938219 7.386039 18 H 5.168046 7.648052 8.391217 7.818586 7.958182 19 H 5.440380 8.402696 9.045774 8.775614 8.643262 11 12 13 14 15 11 C 0.000000 12 S 1.751530 0.000000 13 S 1.752775 2.975325 0.000000 14 C 2.633653 2.713006 1.821829 0.000000 15 C 2.630971 1.824397 2.705760 1.516381 0.000000 16 H 3.564130 3.686575 2.388071 1.091081 2.166830 17 H 3.056403 3.038882 2.411665 1.090988 2.167296 18 H 3.054066 2.411775 3.030627 2.167119 1.091053 19 H 3.560324 2.387690 3.681080 2.168157 1.091095 16 17 18 19 16 H 0.000000 17 H 1.780373 0.000000 18 H 2.433269 3.068544 0.000000 19 H 2.646200 2.435160 1.780036 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4998031 0.4935386 0.3759471 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0279772429 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0193423684 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51579649 A.U. after 11 cycles Convg = 0.9861D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11001820D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008129 -0.000006027 0.000002489 2 8 -0.000005242 -0.000030356 0.000077965 3 7 0.000010163 0.000027602 -0.000066843 4 6 0.000003635 0.000010525 -0.000022855 5 6 -0.000002709 0.000007392 0.000075201 6 8 0.000012066 -0.000033991 0.000144538 7 6 0.000338835 -0.000198504 0.000048647 8 1 -0.000354222 -0.000505960 -0.000309566 9 1 0.000110761 0.000604607 -0.000433496 10 1 -0.000106670 0.000129374 0.000686280 11 6 0.000000271 0.000001888 -0.000029271 12 16 0.000001694 -0.000007831 0.000045247 13 16 -0.000000190 0.000011853 -0.000109405 14 6 -0.000006051 0.000018410 -0.000055059 15 6 0.000004298 -0.000021005 0.000013103 16 1 0.000004313 -0.000001574 -0.000077939 17 1 -0.000023905 0.000064341 -0.000039747 18 1 0.000019411 -0.000067895 0.000001232 19 1 0.000001672 -0.000002846 0.000049479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000686280 RMS 0.000176650 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597713 -0.061219 -0.001488 2 8 0 2.533106 1.302104 0.083022 3 7 0 1.480365 -0.676188 -0.076614 4 6 0 0.511591 0.333963 -0.033226 5 6 0 1.178604 1.630015 0.049116 6 8 0 0.781969 2.756253 0.078574 7 6 0 3.955090 -0.661032 0.023713 8 1 0 4.697685 0.066377 -0.302447 9 1 0 4.202503 -0.978224 1.040205 10 1 0 3.977761 -1.537619 -0.622712 11 6 0 -0.824266 0.126074 -0.035364 12 16 0 -1.995241 1.428508 -0.017832 13 16 0 -1.475958 -1.501025 -0.040942 14 6 0 -3.189558 -0.980991 -0.375868 15 6 0 -3.421352 0.343560 0.324987 16 1 0 -3.849581 -1.757583 0.013655 17 1 0 -3.333087 -0.891623 -1.453665 18 1 0 -3.516591 0.211517 1.403816 19 1 0 -4.310752 0.847133 -0.056929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367467 0.000000 3 N 1.277614 2.246640 0.000000 4 C 2.123459 2.244401 1.400290 0.000000 5 C 2.208325 1.394041 2.329257 1.459944 0.000000 6 O 3.352832 2.276192 3.506208 2.439896 1.194404 7 C 1.484212 2.424760 2.476804 3.584821 3.599780 8 H 2.125263 2.522104 3.309615 4.203268 3.866845 9 H 2.121645 2.983787 2.957794 4.061640 4.114503 10 H 2.114287 3.263298 2.697643 3.983045 4.280250 11 C 3.427268 3.559356 2.440625 1.351938 2.506086 12 S 4.828538 4.531234 4.063624 2.735411 3.180940 13 S 4.320810 4.893414 3.069442 2.705105 4.105876 14 C 5.871852 6.178349 4.689418 3.942717 5.106741 15 C 6.041488 6.035970 5.022748 3.949234 4.784419 16 H 6.666744 7.078502 5.439291 4.837002 6.062980 17 H 6.162206 6.448726 5.011188 4.277997 5.382598 18 H 6.279647 6.287504 5.286706 4.278590 5.088438 19 H 6.968146 6.860392 5.988149 4.849629 5.545916 6 7 8 9 10 6 O 0.000000 7 C 4.663641 0.000000 8 H 4.765862 1.089474 0.000000 9 H 5.154717 1.093197 1.771754 0.000000 10 H 5.398354 1.089396 1.787083 1.768820 0.000000 11 C 3.083961 4.844096 5.528729 5.257826 5.115889 12 S 3.079788 6.306690 6.836056 6.732297 6.696308 13 S 4.820470 5.496003 6.374873 5.804061 5.484784 14 C 5.472343 7.162963 7.956820 7.526476 7.193138 15 C 4.852804 7.450629 8.147961 7.770574 7.693104 16 H 6.467626 7.881333 8.745428 8.154585 7.856248 17 H 5.708629 7.439983 8.169233 7.938010 7.386224 18 H 5.168129 7.648009 8.390872 7.818702 7.958116 19 H 5.440487 8.402691 9.045540 8.775599 8.643299 11 12 13 14 15 11 C 0.000000 12 S 1.751520 0.000000 13 S 1.752765 2.975290 0.000000 14 C 2.633656 2.712982 1.821822 0.000000 15 C 2.630971 1.824398 2.705726 1.516365 0.000000 16 H 3.564140 3.686563 2.388072 1.091079 2.166821 17 H 3.056381 3.038825 2.411656 1.090978 2.167272 18 H 3.054039 2.411774 3.030562 2.167096 1.091045 19 H 3.560334 2.387701 3.681054 2.168142 1.091090 16 17 18 19 16 H 0.000000 17 H 1.780360 0.000000 18 H 2.433267 3.068516 0.000000 19 H 2.646169 2.435154 1.780022 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4998548 0.4935392 0.3759492 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0411310244 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0324969490 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51579774 A.U. after 8 cycles Convg = 0.9407D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.11004506D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000890 -0.000004244 -0.000008262 2 8 0.000000492 -0.000008816 0.000084243 3 7 -0.000000692 0.000002358 -0.000072504 4 6 0.000000674 0.000002110 -0.000018051 5 6 0.000002337 -0.000004159 0.000076758 6 8 0.000004027 -0.000005448 0.000142196 7 6 -0.000005353 -0.000001433 -0.000006439 8 1 -0.000057859 -0.000143987 -0.000459805 9 1 0.000196571 0.000455474 0.000094509 10 1 -0.000142499 -0.000287307 0.000368705 11 6 0.000000627 0.000001732 -0.000028186 12 16 0.000000051 -0.000000124 0.000044771 13 16 0.000002300 0.000001639 -0.000108288 14 6 -0.000004344 0.000015556 -0.000053373 15 6 0.000005239 -0.000017261 0.000012047 16 1 0.000004169 -0.000003169 -0.000076358 17 1 -0.000024453 0.000064281 -0.000046512 18 1 0.000019644 -0.000067529 0.000007053 19 1 -0.000000040 0.000000327 0.000047496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459805 RMS 0.000118954 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000058 Magnitude of corrector gradient = 0.0008860321 Magnitude of analytic gradient = 0.0008980820 Magnitude of difference = 0.0000145805 Angle between gradients (degrees)= 0.5273 Pt 53 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 5.02522 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597682 -0.061478 -0.002000 2 8 0 2.533153 1.301558 0.087980 3 7 0 1.480362 -0.676036 -0.080883 4 6 0 0.511637 0.334077 -0.034226 5 6 0 1.178752 1.629765 0.053658 6 8 0 0.782210 2.755931 0.086890 7 6 0 3.954828 -0.661188 0.023317 8 1 0 4.694323 0.058126 -0.329676 9 1 0 4.213999 -0.951436 1.045940 10 1 0 3.969198 -1.554590 -0.601083 11 6 0 -0.824211 0.126166 -0.036951 12 16 0 -1.995227 1.428493 -0.015158 13 16 0 -1.475828 -1.500945 -0.047233 14 6 0 -3.189794 -0.980084 -0.379010 15 6 0 -3.421050 0.342553 0.325681 16 1 0 -3.849344 -1.757776 0.009130 17 1 0 -3.334455 -0.887849 -1.456417 18 1 0 -3.515486 0.207552 1.404223 19 1 0 -4.310748 0.847161 -0.054181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367526 0.000000 3 N 1.277618 2.246723 0.000000 4 C 2.123460 2.244433 1.400332 0.000000 5 C 2.208339 1.394023 2.329331 1.459991 0.000000 6 O 3.352854 2.276182 3.506274 2.439930 1.194404 7 C 1.483961 2.424400 2.476704 3.584610 3.599442 8 H 2.125460 2.528085 3.306122 4.202178 3.869914 9 H 2.121953 2.969665 2.969570 4.065314 4.106086 10 H 2.114082 3.270263 2.690125 3.980341 4.284319 11 C 3.427212 3.559361 2.440597 1.351934 2.506168 12 S 4.828561 4.531333 4.063629 2.735412 3.181099 13 S 4.320601 4.893285 3.069310 2.705086 4.105888 14 C 5.872039 6.178681 4.689528 3.942903 5.107123 15 C 6.041171 6.035622 5.022614 3.949131 4.784254 16 H 6.666460 7.078277 5.439120 4.836929 6.062933 17 H 6.163478 6.450387 5.011927 4.278803 5.384027 18 H 6.278587 6.286126 5.286280 4.278185 5.087492 19 H 6.968124 6.860443 5.988138 4.849645 5.546054 6 7 8 9 10 6 O 0.000000 7 C 4.663288 0.000000 8 H 4.770357 1.090353 0.000000 9 H 5.142132 1.094153 1.772638 0.000000 10 H 5.404701 1.090068 1.788945 1.770990 0.000000 11 C 3.084086 4.843839 5.526711 5.264735 5.110769 12 S 3.080043 6.306457 6.835708 6.733830 6.694510 13 S 4.820551 5.495652 6.370341 5.819889 5.473384 14 C 5.472813 7.163043 7.952334 7.539724 7.185440 15 C 4.852712 7.450000 8.146758 7.777348 7.685949 16 H 6.467680 7.880850 8.741083 8.169617 7.844950 17 H 5.710154 7.441413 8.162456 7.952671 7.383731 18 H 5.167183 7.646385 8.392240 7.824100 7.946502 19 H 5.440729 8.402433 9.043771 8.781602 8.638578 11 12 13 14 15 11 C 0.000000 12 S 1.751516 0.000000 13 S 1.752769 2.975300 0.000000 14 C 2.633776 2.713046 1.821827 0.000000 15 C 2.630950 1.824392 2.705815 1.516389 0.000000 16 H 3.564097 3.686550 2.388036 1.091084 2.166800 17 H 3.056866 3.039112 2.411676 1.090981 2.167316 18 H 3.053942 2.411747 3.030823 2.167135 1.091053 19 H 3.560347 2.387699 3.681090 2.168150 1.091095 16 17 18 19 16 H 0.000000 17 H 1.780368 0.000000 18 H 2.433159 3.068540 0.000000 19 H 2.646243 2.435092 1.780024 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4998273 0.4935473 0.3759573 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0334055797 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0247698502 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51588730 A.U. after 11 cycles Convg = 0.9086D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10994230D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006611 -0.000005999 0.000004661 2 8 -0.000003772 -0.000027092 0.000077938 3 7 0.000006403 0.000021955 -0.000062933 4 6 0.000003240 0.000007725 -0.000019881 5 6 -0.000001941 0.000004190 0.000076842 6 8 0.000009988 -0.000029974 0.000146266 7 6 0.000349990 -0.000197002 0.000049187 8 1 -0.000369160 -0.000526199 -0.000300926 9 1 0.000109241 0.000605817 -0.000462438 10 1 -0.000102378 0.000150176 0.000700092 11 6 -0.000000046 0.000001902 -0.000027849 12 16 0.000001456 -0.000006939 0.000048018 13 16 0.000000731 0.000009160 -0.000111407 14 6 -0.000005546 0.000019080 -0.000056710 15 6 0.000004591 -0.000020693 0.000013157 16 1 0.000004466 -0.000001104 -0.000081544 17 1 -0.000023307 0.000066955 -0.000042874 18 1 0.000020023 -0.000069839 0.000000887 19 1 0.000002630 -0.000002120 0.000049512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000700092 RMS 0.000180872 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597669 -0.061495 -0.001909 2 8 0 2.533153 1.301524 0.087967 3 7 0 1.480350 -0.676034 -0.080755 4 6 0 0.511634 0.334081 -0.034189 5 6 0 1.178757 1.629743 0.053693 6 8 0 0.782223 2.755898 0.086980 7 6 0 3.954805 -0.661180 0.023345 8 1 0 4.694001 0.057423 -0.329413 9 1 0 4.214079 -0.951323 1.045041 10 1 0 3.969461 -1.553923 -0.600597 11 6 0 -0.824214 0.126175 -0.036962 12 16 0 -1.995232 1.428486 -0.015122 13 16 0 -1.475830 -1.500926 -0.047341 14 6 0 -3.189797 -0.980058 -0.379075 15 6 0 -3.421043 0.342527 0.325687 16 1 0 -3.849343 -1.757770 0.009023 17 1 0 -3.334472 -0.887761 -1.456467 18 1 0 -3.515451 0.207466 1.404216 19 1 0 -4.310751 0.847148 -0.054122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367501 0.000000 3 N 1.277606 2.246686 0.000000 4 C 2.123456 2.244417 1.400325 0.000000 5 C 2.208322 1.394020 2.329300 1.459971 0.000000 6 O 3.352826 2.276172 3.506233 2.439897 1.194392 7 C 1.483940 2.424350 2.476688 3.584589 3.599401 8 H 2.125090 2.528093 3.305653 4.201892 3.869871 9 H 2.121481 2.969313 2.969255 4.065108 4.105831 10 H 2.113666 3.269660 2.690093 3.980194 4.283906 11 C 3.427204 3.559349 2.440588 1.351933 2.506158 12 S 4.828556 4.531337 4.063616 2.735409 3.181108 13 S 4.320581 4.893259 3.069294 2.705076 4.105865 14 C 5.872034 6.178665 4.689531 3.942905 5.107114 15 C 6.041146 6.035614 5.022581 3.949118 4.784252 16 H 6.666441 7.078260 5.439103 4.836923 6.062923 17 H 6.163501 6.450370 5.011978 4.278820 5.384018 18 H 6.278515 6.286102 5.286183 4.278136 5.087472 19 H 6.968115 6.860443 5.988125 4.849642 5.546060 6 7 8 9 10 6 O 0.000000 7 C 4.663233 0.000000 8 H 4.770446 1.089605 0.000000 9 H 5.141887 1.093284 1.771163 0.000000 10 H 5.404239 1.089270 1.787438 1.769488 0.000000 11 C 3.084063 4.843819 5.526387 5.264611 5.110747 12 S 3.080049 6.306435 6.835527 6.733719 6.694408 13 S 4.820518 5.495632 6.369838 5.819830 5.473582 14 C 5.472798 7.163028 7.951925 7.539650 7.185637 15 C 4.852709 7.449965 8.146434 7.777314 7.685966 16 H 6.467664 7.880827 8.740606 8.169606 7.845182 17 H 5.710137 7.441421 8.162108 7.952497 7.384018 18 H 5.167167 7.646311 8.391846 7.824156 7.946425 19 H 5.440737 8.402408 9.043507 8.781536 8.638616 11 12 13 14 15 11 C 0.000000 12 S 1.751506 0.000000 13 S 1.752760 2.975277 0.000000 14 C 2.633776 2.713030 1.821822 0.000000 15 C 2.630940 1.824389 2.705795 1.516376 0.000000 16 H 3.564094 3.686535 2.388035 1.091081 2.166787 17 H 3.056871 3.039086 2.411671 1.090973 2.167298 18 H 3.053908 2.411737 3.030787 2.167116 1.091045 19 H 3.560343 2.387699 3.681070 2.168136 1.091090 16 17 18 19 16 H 0.000000 17 H 1.780357 0.000000 18 H 2.433146 3.068515 0.000000 19 H 2.646220 2.435078 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4998812 0.4935502 0.3759608 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0475130910 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0388781807 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51588860 A.U. after 8 cycles Convg = 0.9411D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10996546D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001209 -0.000004562 -0.000006022 2 8 0.000000371 -0.000009252 0.000083971 3 7 -0.000000700 0.000002242 -0.000068026 4 6 0.000000634 0.000002008 -0.000015027 5 6 0.000001979 -0.000004351 0.000078255 6 8 0.000003971 -0.000006671 0.000143831 7 6 -0.000005378 -0.000001022 -0.000007184 8 1 -0.000065722 -0.000159253 -0.000467725 9 1 0.000204401 0.000469331 0.000081028 10 1 -0.000141925 -0.000284448 0.000384592 11 6 0.000000514 0.000001582 -0.000026645 12 16 0.000000005 -0.000000448 0.000046767 13 16 0.000001973 0.000001939 -0.000109862 14 6 -0.000004229 0.000016432 -0.000055587 15 6 0.000005188 -0.000017923 0.000011879 16 1 0.000003828 -0.000002902 -0.000080500 17 1 -0.000023434 0.000067001 -0.000048295 18 1 0.000019608 -0.000069958 0.000006354 19 1 0.000000124 0.000000254 0.000048197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469331 RMS 0.000121787 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000029 Magnitude of corrector gradient = 0.0009073968 Magnitude of analytic gradient = 0.0009194692 Magnitude of difference = 0.0000201555 Angle between gradients (degrees)= 1.0124 Pt 54 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 5.12515 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597630 -0.061782 -0.002281 2 8 0 2.533199 1.300946 0.092799 3 7 0 1.480335 -0.675906 -0.084661 4 6 0 0.511673 0.334172 -0.034973 5 6 0 1.178902 1.629457 0.058238 6 8 0 0.782457 2.755529 0.095222 7 6 0 3.954543 -0.661328 0.022927 8 1 0 4.690285 0.048508 -0.356512 9 1 0 4.225768 -0.924381 1.049839 10 1 0 3.961128 -1.570261 -0.578531 11 6 0 -0.824167 0.126256 -0.038408 12 16 0 -1.995218 1.428459 -0.012382 13 16 0 -1.475727 -1.500839 -0.053566 14 6 0 -3.190024 -0.979119 -0.382283 15 6 0 -3.420759 0.341508 0.326353 16 1 0 -3.849142 -1.757940 0.004332 17 1 0 -3.335737 -0.883899 -1.459285 18 1 0 -3.514394 0.203442 1.404577 19 1 0 -4.310751 0.847178 -0.051405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367559 0.000000 3 N 1.277608 2.246766 0.000000 4 C 2.123455 2.244447 1.400369 0.000000 5 C 2.208335 1.394000 2.329374 1.460016 0.000000 6 O 3.352849 2.276162 3.506300 2.439927 1.194392 7 C 1.483680 2.423968 2.476589 3.584372 3.599046 8 H 2.125288 2.534463 3.301887 4.200689 3.873142 9 H 2.121761 2.955130 2.980978 4.068817 4.097408 10 H 2.113457 3.276201 2.682930 3.977570 4.287710 11 C 3.427150 3.559356 2.440560 1.351928 2.506240 12 S 4.828578 4.531432 4.063625 2.735412 3.181261 13 S 4.320388 4.893149 3.069167 2.705064 4.105888 14 C 5.872210 6.178971 4.689645 3.943085 5.107469 15 C 6.040832 6.035287 5.022429 3.949004 4.784097 16 H 6.666173 7.078057 5.438938 4.836857 6.062886 17 H 6.164704 6.451892 5.012724 4.279594 5.385332 18 H 6.277453 6.284795 5.285678 4.277687 5.086568 19 H 6.968094 6.860491 5.988119 4.849661 5.546194 6 7 8 9 10 6 O 0.000000 7 C 4.662860 0.000000 8 H 4.775264 1.090485 0.000000 9 H 5.129271 1.094216 1.772036 0.000000 10 H 5.410208 1.089933 1.789239 1.771662 0.000000 11 C 3.084181 4.843565 5.524166 5.271618 5.105776 12 S 3.080288 6.306196 6.835104 6.735342 6.692601 13 S 4.820602 5.495313 6.364901 5.835825 5.462582 14 C 5.473227 7.163102 7.947072 7.553009 7.178227 15 C 4.852623 7.449351 8.145011 7.784297 7.678928 16 H 6.467718 7.880381 8.735862 8.184869 7.834238 17 H 5.711519 7.442760 8.154908 7.967038 7.381806 18 H 5.166284 7.644723 8.392984 7.829937 7.934870 19 H 5.440962 8.402154 9.041549 8.787679 8.633994 11 12 13 14 15 11 C 0.000000 12 S 1.751505 0.000000 13 S 1.752770 2.975290 0.000000 14 C 2.633892 2.713083 1.821829 0.000000 15 C 2.630908 1.824382 2.705870 1.516397 0.000000 16 H 3.564057 3.686523 2.388002 1.091086 2.166770 17 H 3.057334 3.039328 2.411700 1.090977 2.167338 18 H 3.053765 2.411708 3.030992 2.167149 1.091053 19 H 3.560360 2.387698 3.681106 2.168149 1.091094 16 17 18 19 16 H 0.000000 17 H 1.780366 0.000000 18 H 2.433056 3.068539 0.000000 19 H 2.646285 2.435037 1.780017 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4998646 0.4935572 0.3759689 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0404233523 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0317867854 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51597985 A.U. after 11 cycles Convg = 0.8669D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10988319D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007106 -0.000003478 0.000007473 2 8 -0.000004597 -0.000024308 0.000076529 3 7 0.000004459 0.000019576 -0.000057784 4 6 0.000002632 0.000006548 -0.000016415 5 6 -0.000001643 0.000003920 0.000077435 6 8 0.000009950 -0.000030096 0.000146177 7 6 0.000352275 -0.000189104 0.000048055 8 1 -0.000374232 -0.000532364 -0.000292875 9 1 0.000110010 0.000596734 -0.000470412 10 1 -0.000097420 0.000155690 0.000694890 11 6 -0.000000086 0.000000969 -0.000025742 12 16 0.000002014 -0.000007388 0.000049370 13 16 0.000000789 0.000010430 -0.000111628 14 6 -0.000005772 0.000019891 -0.000058578 15 6 0.000004379 -0.000021722 0.000012924 16 1 0.000004293 -0.000000502 -0.000085311 17 1 -0.000021588 0.000069029 -0.000044038 18 1 0.000019357 -0.000071737 0.000000068 19 1 0.000002288 -0.000002089 0.000049861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694890 RMS 0.000180606 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597620 -0.061789 -0.002192 2 8 0 2.533195 1.300921 0.092809 3 7 0 1.480329 -0.675900 -0.084563 4 6 0 0.511671 0.334176 -0.034955 5 6 0 1.178903 1.629438 0.058285 6 8 0 0.782462 2.755497 0.095342 7 6 0 3.954526 -0.661318 0.022964 8 1 0 4.689971 0.047825 -0.356207 9 1 0 4.225822 -0.924314 1.048959 10 1 0 3.961395 -1.569588 -0.578074 11 6 0 -0.824167 0.126262 -0.038440 12 16 0 -1.995218 1.428450 -0.012344 13 16 0 -1.475728 -1.500821 -0.053722 14 6 0 -3.190032 -0.979089 -0.382361 15 6 0 -3.420746 0.341478 0.326367 16 1 0 -3.849138 -1.757933 0.004216 17 1 0 -3.335776 -0.883795 -1.459343 18 1 0 -3.514338 0.203336 1.404577 19 1 0 -4.310751 0.847167 -0.051317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367536 0.000000 3 N 1.277598 2.246733 0.000000 4 C 2.123451 2.244433 1.400361 0.000000 5 C 2.208317 1.393996 2.329345 1.459999 0.000000 6 O 3.352821 2.276151 3.506261 2.439898 1.194381 7 C 1.483665 2.423931 2.476576 3.584356 3.599013 8 H 2.124918 2.534472 3.301420 4.200404 3.873101 9 H 2.121299 2.954806 2.980657 4.068610 4.097170 10 H 2.113050 3.275616 2.682894 3.977423 4.287305 11 C 3.427142 3.559344 2.440552 1.351926 2.506229 12 S 4.828569 4.531429 4.063611 2.735405 3.181262 13 S 4.320373 4.893126 3.069155 2.705054 4.105865 14 C 5.872213 6.178961 4.689656 3.943090 5.107462 15 C 6.040803 6.035270 5.022395 3.948988 4.784085 16 H 6.666156 7.078038 5.438924 4.836850 6.062871 17 H 6.164753 6.451898 5.012795 4.279625 5.385338 18 H 6.277366 6.284750 5.285574 4.277631 5.086529 19 H 6.968085 6.860486 5.988109 4.849658 5.546193 6 7 8 9 10 6 O 0.000000 7 C 4.662816 0.000000 8 H 4.775355 1.089740 0.000000 9 H 5.129047 1.093360 1.770588 0.000000 10 H 5.409757 1.089150 1.787756 1.770180 0.000000 11 C 3.084158 4.843548 5.523844 5.271483 5.105754 12 S 3.080285 6.306174 6.834920 6.735221 6.692498 13 S 4.820568 5.495298 6.364404 5.835746 5.462781 14 C 5.473211 7.163098 7.946678 7.552918 7.178434 15 C 4.852609 7.449314 8.144684 7.784239 7.678945 16 H 6.467695 7.880361 8.735391 8.184827 7.834473 17 H 5.711513 7.442798 8.154597 7.966869 7.382118 18 H 5.166247 7.644633 8.392570 7.829952 7.934782 19 H 5.440961 8.402134 9.041289 8.787596 8.634037 11 12 13 14 15 11 C 0.000000 12 S 1.751495 0.000000 13 S 1.752759 2.975266 0.000000 14 C 2.633894 2.713067 1.821825 0.000000 15 C 2.630898 1.824379 2.705851 1.516385 0.000000 16 H 3.564052 3.686507 2.388000 1.091083 2.166756 17 H 3.057346 3.039306 2.411695 1.090969 2.167320 18 H 3.053729 2.411699 3.030960 2.167130 1.091045 19 H 3.560357 2.387698 3.681088 2.168135 1.091089 16 17 18 19 16 H 0.000000 17 H 1.780355 0.000000 18 H 2.433039 3.068514 0.000000 19 H 2.646265 2.435024 1.780005 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4999161 0.4935602 0.3759724 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0542617612 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0456260050 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51598111 A.U. after 8 cycles Convg = 0.9449D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10990304D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001565 -0.000004763 -0.000003529 2 8 0.000000219 -0.000009359 0.000082603 3 7 -0.000000548 0.000002316 -0.000062312 4 6 0.000000449 0.000002047 -0.000011538 5 6 0.000001662 -0.000004301 0.000078848 6 8 0.000003955 -0.000007886 0.000143717 7 6 -0.000005490 -0.000000239 -0.000007824 8 1 -0.000073183 -0.000173223 -0.000470755 9 1 0.000210648 0.000477369 0.000066811 10 1 -0.000139797 -0.000278460 0.000395992 11 6 0.000000314 0.000001469 -0.000024576 12 16 0.000000094 -0.000000956 0.000048301 13 16 0.000001600 0.000002577 -0.000109995 14 6 -0.000004084 0.000017164 -0.000057357 15 6 0.000004863 -0.000018517 0.000011658 16 1 0.000003444 -0.000002583 -0.000084284 17 1 -0.000021792 0.000069188 -0.000049724 18 1 0.000019107 -0.000071861 0.000005481 19 1 0.000000105 0.000000019 0.000048484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477369 RMS 0.000123369 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000087 Magnitude of corrector gradient = 0.0009196358 Magnitude of analytic gradient = 0.0009314168 Magnitude of difference = 0.0000264948 Angle between gradients (degrees)= 1.4692 Pt 55 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 5.22507 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597573 -0.062094 -0.002413 2 8 0 2.533241 1.300325 0.097505 3 7 0 1.480301 -0.675786 -0.088083 4 6 0 0.511703 0.334255 -0.035508 5 6 0 1.179045 1.629131 0.062825 6 8 0 0.782692 2.755095 0.103490 7 6 0 3.954266 -0.661467 0.022523 8 1 0 4.685901 0.038253 -0.383167 9 1 0 4.237700 -0.897265 1.052831 10 1 0 3.953275 -1.585304 -0.555608 11 6 0 -0.824128 0.126341 -0.039732 12 16 0 -1.995211 1.428411 -0.009534 13 16 0 -1.475646 -1.500718 -0.059863 14 6 0 -3.190242 -0.978122 -0.385637 15 6 0 -3.420486 0.340442 0.327003 16 1 0 -3.848967 -1.758086 -0.000657 17 1 0 -3.336916 -0.879843 -1.462230 18 1 0 -3.513340 0.199244 1.404889 19 1 0 -4.310762 0.847187 -0.048633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367592 0.000000 3 N 1.277597 2.246807 0.000000 4 C 2.123451 2.244460 1.400404 0.000000 5 C 2.208330 1.393974 2.329414 1.460041 0.000000 6 O 3.352844 2.276140 3.506323 2.439922 1.194380 7 C 1.483403 2.423544 2.476477 3.584142 3.598655 8 H 2.125124 2.541223 3.297392 4.199097 3.876576 9 H 2.121572 2.940617 2.992321 4.072368 4.088785 10 H 2.112847 3.281754 2.676079 3.974875 4.290851 11 C 3.427089 3.559354 2.440521 1.351921 2.506312 12 S 4.828594 4.531528 4.063619 2.735410 3.181419 13 S 4.320192 4.893034 3.069028 2.705046 4.105897 14 C 5.872373 6.179240 4.689767 3.943262 5.107793 15 C 6.040496 6.034974 5.022224 3.948868 4.783952 16 H 6.665904 7.077859 5.438760 4.836790 6.062852 17 H 6.165869 6.453267 5.013531 4.280354 5.386524 18 H 6.276310 6.283532 5.284988 4.277142 5.085685 19 H 6.968072 6.860544 5.988106 4.849684 5.546336 6 7 8 9 10 6 O 0.000000 7 C 4.662438 0.000000 8 H 4.780492 1.090634 0.000000 9 H 5.116450 1.094290 1.771487 0.000000 10 H 5.415355 1.089821 1.789528 1.772391 0.000000 11 C 3.084271 4.843301 5.521424 5.278595 5.100925 12 S 3.080521 6.305941 6.834427 6.736955 6.690677 13 S 4.820655 5.495004 6.359057 5.851885 5.452165 14 C 5.473605 7.163159 7.941451 7.566376 7.171289 15 C 4.852547 7.448724 8.143044 7.791441 7.672017 16 H 6.467759 7.879946 8.730241 8.200306 7.823861 17 H 5.712742 7.444025 8.146954 7.981267 7.380143 18 H 5.165453 7.643095 8.393486 7.836128 7.923289 19 H 5.441188 8.401892 9.039150 8.793892 8.629504 11 12 13 14 15 11 C 0.000000 12 S 1.751495 0.000000 13 S 1.752770 2.975278 0.000000 14 C 2.634005 2.713107 1.821832 0.000000 15 C 2.630857 1.824375 2.705908 1.516403 0.000000 16 H 3.564020 3.686496 2.387969 1.091088 2.166743 17 H 3.057779 3.039496 2.411730 1.090974 2.167357 18 H 3.053540 2.411672 3.031100 2.167156 1.091053 19 H 3.560381 2.387703 3.681123 2.168154 1.091094 16 17 18 19 16 H 0.000000 17 H 1.780365 0.000000 18 H 2.432970 3.068538 0.000000 19 H 2.646319 2.435009 1.780011 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4999079 0.4935660 0.3759802 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0475555616 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0389181388 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51607309 A.U. after 11 cycles Convg = 0.8263D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10982903D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 1.92D-10 1.67D-07 XBig12= 1.75D-01 1.47D-01. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 1.92D-10 1.67D-07 XBig12= 3.39D-02 5.39D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 1.92D-10 1.67D-07 XBig12= 5.57D-04 5.86D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 1.92D-10 1.67D-07 XBig12= 1.33D-05 6.77D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 1.92D-10 1.67D-07 XBig12= 1.65D-07 7.06D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 35 vectors produced by pass 5 Test12= 1.92D-10 1.67D-07 XBig12= 1.40D-09 5.60D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 6 Test12= 1.92D-10 1.67D-07 XBig12= 9.32D-12 2.70D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 308 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013743 -0.000002677 0.000009531 2 8 0.000020088 -0.000030727 0.000074331 3 7 0.000009346 0.000017466 -0.000051288 4 6 -0.000011386 0.000001705 -0.000012474 5 6 0.000001924 0.000003373 0.000076701 6 8 0.000003788 -0.000011517 0.000143975 7 6 0.000368524 -0.000191282 0.000049716 8 1 -0.000383119 -0.000544183 -0.000277413 9 1 0.000107137 0.000585319 -0.000489968 10 1 -0.000089209 0.000173802 0.000690801 11 6 -0.000010780 0.000008324 -0.000022921 12 16 -0.000024154 -0.000029293 0.000052761 13 16 -0.000012447 0.000027446 -0.000109628 14 6 0.000000073 0.000021745 -0.000058342 15 6 -0.000010369 -0.000026846 0.000011211 16 1 0.000002542 0.000000520 -0.000087607 17 1 -0.000013553 0.000073752 -0.000041638 18 1 0.000027179 -0.000073655 -0.000006066 19 1 0.000000676 -0.000003272 0.000048319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000690801 RMS 0.000181986 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= -0.0001248035 Current lowest Hessian eigenvalue = 0.0001943990 Pt 56 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597615 -0.062100 -0.002331 2 8 0 2.533335 1.300313 0.097365 3 7 0 1.480305 -0.675743 -0.087885 4 6 0 0.511691 0.334321 -0.035472 5 6 0 1.179110 1.629178 0.062724 6 8 0 0.782802 2.755152 0.103344 7 6 0 3.954302 -0.661508 0.022571 8 1 0 4.685615 0.037505 -0.382906 9 1 0 4.237807 -0.897171 1.051987 10 1 0 3.953567 -1.584723 -0.555103 11 6 0 -0.824167 0.126427 -0.039715 12 16 0 -1.995388 1.428374 -0.009624 13 16 0 -1.475684 -1.500621 -0.059763 14 6 0 -3.190267 -0.978137 -0.385616 15 6 0 -3.420593 0.340384 0.327002 16 1 0 -3.848982 -1.758121 -0.000668 17 1 0 -3.336870 -0.879833 -1.462201 18 1 0 -3.513304 0.199199 1.404884 19 1 0 -4.310894 0.847102 -0.048593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367567 0.000000 3 N 1.277599 2.246773 0.000000 4 C 2.123517 2.244511 1.400425 0.000000 5 C 2.208350 1.394015 2.329391 1.460049 0.000000 6 O 3.352853 2.276172 3.506297 2.439917 1.194373 7 C 1.483412 2.423527 2.476503 3.584218 3.598687 8 H 2.124736 2.541192 3.296934 4.198863 3.876544 9 H 2.121123 2.940317 2.992015 4.072233 4.088607 10 H 2.112474 3.281190 2.676110 3.974828 4.290511 11 C 3.427175 3.559441 2.440572 1.351945 2.506366 12 S 4.828793 4.531797 4.063727 2.735519 3.181665 13 S 4.320232 4.893072 3.069053 2.705044 4.105919 14 C 5.872445 6.179339 4.689811 3.943303 5.107891 15 C 6.040635 6.035185 5.022295 3.948959 4.784150 16 H 6.665966 7.077966 5.438792 4.836837 6.062963 17 H 6.165876 6.453262 5.013539 4.280321 5.386521 18 H 6.276294 6.283622 5.284886 4.277086 5.085762 19 H 6.968233 6.860770 5.988204 4.849787 5.546546 6 7 8 9 10 6 O 0.000000 7 C 4.662457 0.000000 8 H 4.780586 1.089885 0.000000 9 H 5.116292 1.093439 1.770047 0.000000 10 H 5.414963 1.089052 1.788063 1.770948 0.000000 11 C 3.084317 4.843397 5.521176 5.278556 5.101020 12 S 3.080818 6.306145 6.834447 6.737054 6.690768 13 S 4.820681 5.495056 6.358605 5.851848 5.452449 14 C 5.473738 7.163222 7.941099 7.566343 7.171544 15 C 4.852799 7.448862 8.142869 7.791549 7.672182 16 H 6.467911 7.879997 8.729819 8.200334 7.824145 17 H 5.712770 7.444019 8.146574 7.981051 7.380391 18 H 5.165601 7.643085 8.393129 7.836217 7.923263 19 H 5.441459 8.402049 9.039048 8.793978 8.629695 11 12 13 14 15 11 C 0.000000 12 S 1.751494 0.000000 13 S 1.752758 2.975167 0.000000 14 C 2.634035 2.713006 1.821802 0.000000 15 C 2.630910 1.824349 2.705837 1.516368 0.000000 16 H 3.564064 3.686413 2.387958 1.091084 2.166705 17 H 3.057728 3.039305 2.411685 1.090959 2.167299 18 H 3.053460 2.411592 3.030919 2.167109 1.091035 19 H 3.560437 2.387669 3.681078 2.168152 1.091087 16 17 18 19 16 H 0.000000 17 H 1.780373 0.000000 18 H 2.432972 3.068487 0.000000 19 H 2.646288 2.435017 1.780034 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4999732 0.4935402 0.3759681 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0508585702 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0422220574 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51607437 A.U. after 8 cycles Convg = 0.9907D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10985021D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021049 -0.000004623 0.000000095 2 8 -0.000021438 -0.000001967 0.000079479 3 7 -0.000008797 0.000001917 -0.000055163 4 6 0.000013692 0.000006804 -0.000007593 5 6 0.000000763 -0.000005164 0.000078980 6 8 0.000012531 -0.000021424 0.000142007 7 6 -0.000017429 0.000002138 -0.000007161 8 1 -0.000080025 -0.000190130 -0.000468815 9 1 0.000213246 0.000479743 0.000042827 10 1 -0.000134709 -0.000260161 0.000409934 11 6 0.000010384 -0.000003852 -0.000021836 12 16 0.000022293 0.000021188 0.000046269 13 16 0.000014905 -0.000013305 -0.000107095 14 6 -0.000009036 0.000015812 -0.000059809 15 6 0.000017202 -0.000014889 0.000012480 16 1 0.000004539 -0.000004297 -0.000089951 17 1 -0.000024359 0.000068020 -0.000055308 18 1 0.000008957 -0.000074331 0.000010494 19 1 -0.000001671 -0.000001479 0.000050165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479743 RMS 0.000124007 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000010 Magnitude of corrector gradient = 0.0009338127 Magnitude of analytic gradient = 0.0009362310 Magnitude of difference = 0.0000626936 Angle between gradients (degrees)= 3.8396 Pt 56 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 5.32498 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597517 -0.062415 -0.002406 2 8 0 2.533263 1.299703 0.102076 3 7 0 1.480277 -0.675709 -0.091186 4 6 0 0.511731 0.334282 -0.035896 5 6 0 1.179156 1.628762 0.067346 6 8 0 0.782857 2.754601 0.111579 7 6 0 3.954002 -0.661588 0.022150 8 1 0 4.681148 0.027368 -0.409592 9 1 0 4.249761 -0.870044 1.054947 10 1 0 3.945679 -1.599684 -0.532265 11 6 0 -0.824087 0.126380 -0.040976 12 16 0 -1.995165 1.428340 -0.006670 13 16 0 -1.475590 -1.500617 -0.066149 14 6 0 -3.190462 -0.977099 -0.389016 15 6 0 -3.420190 0.339383 0.327640 16 1 0 -3.848822 -1.758190 -0.005698 17 1 0 -3.338076 -0.875741 -1.465194 18 1 0 -3.512267 0.195035 1.405177 19 1 0 -4.310732 0.847232 -0.045866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367629 0.000000 3 N 1.277590 2.246860 0.000000 4 C 2.123439 2.244475 1.400436 0.000000 5 C 2.208323 1.393948 2.329462 1.460067 0.000000 6 O 3.352843 2.276124 3.506356 2.439918 1.194371 7 C 1.483127 2.423128 2.476360 3.583903 3.598266 8 H 2.124943 2.548343 3.292609 4.197366 3.880191 9 H 2.121361 2.926111 3.003569 4.075930 4.080196 10 H 2.112223 3.286906 2.669547 3.972229 4.293722 11 C 3.427025 3.559347 2.440484 1.351909 2.506366 12 S 4.828570 4.531559 4.063602 2.735387 3.181503 13 S 4.320033 4.892953 3.068917 2.705035 4.105912 14 C 5.872548 6.179485 4.689920 3.943431 5.108067 15 C 6.040129 6.034625 5.021992 3.948694 4.783747 16 H 6.665654 7.077664 5.438600 4.836711 6.062784 17 H 6.167050 6.454573 5.014423 4.281128 5.387634 18 H 6.275112 6.282261 5.284203 4.276522 5.084764 19 H 6.968015 6.860530 5.988087 4.849676 5.546393 6 7 8 9 10 6 O 0.000000 7 C 4.662028 0.000000 8 H 4.786031 1.090780 0.000000 9 H 5.103667 1.094347 1.770965 0.000000 10 H 5.420126 1.089711 1.789766 1.773156 0.000000 11 C 3.084329 4.843038 5.518450 5.285626 5.096207 12 S 3.080641 6.305650 6.833610 6.738597 6.688707 13 S 4.820689 5.494746 6.352804 5.868059 5.442171 14 C 5.473887 7.163238 7.935467 7.579803 7.164680 15 C 4.852376 7.448086 8.140795 7.798707 7.665210 16 H 6.467726 7.879555 8.724204 8.215888 7.813875 17 H 5.713814 7.445297 8.138664 7.995399 7.378857 18 H 5.164578 7.641450 8.393662 7.842585 7.911742 19 H 5.441276 8.401606 9.036502 8.800162 8.625096 11 12 13 14 15 11 C 0.000000 12 S 1.751485 0.000000 13 S 1.752772 2.975280 0.000000 14 C 2.634109 2.713128 1.821841 0.000000 15 C 2.630779 1.824360 2.705946 1.516409 0.000000 16 H 3.563968 3.686465 2.387934 1.091088 2.166715 17 H 3.058232 3.039653 2.411773 1.090972 2.167377 18 H 3.053258 2.411629 3.031187 2.167160 1.091055 19 H 3.560385 2.387692 3.681146 2.168164 1.091092 16 17 18 19 16 H 0.000000 17 H 1.780366 0.000000 18 H 2.432884 3.068539 0.000000 19 H 2.646355 2.434992 1.780009 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4999564 0.4935781 0.3759938 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0564268679 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0477885849 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51616616 A.U. after 11 cycles Convg = 0.8280D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10975926D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007481 -0.000001977 0.000013758 2 8 -0.000003530 -0.000023814 0.000070628 3 7 0.000003640 0.000017875 -0.000042734 4 6 0.000002422 0.000006292 -0.000008449 5 6 -0.000001542 0.000003575 0.000076271 6 8 0.000010892 -0.000030452 0.000141296 7 6 0.000356016 -0.000179815 0.000050375 8 1 -0.000386740 -0.000551291 -0.000257763 9 1 0.000104014 0.000569515 -0.000509476 10 1 -0.000077035 0.000191412 0.000681694 11 6 -0.000001442 0.000001244 -0.000019981 12 16 0.000000440 -0.000008630 0.000050564 13 16 -0.000000521 0.000012901 -0.000107208 14 6 -0.000005488 0.000021126 -0.000060649 15 6 0.000002461 -0.000022726 0.000011716 16 1 0.000002666 0.000000101 -0.000091720 17 1 -0.000016810 0.000072075 -0.000045291 18 1 0.000017037 -0.000074036 -0.000002216 19 1 0.000001001 -0.000003377 0.000049185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681694 RMS 0.000180747 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= -0.0000082352 Current lowest Hessian eigenvalue = 0.0001295477 Pt 57 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597500 -0.062423 -0.002294 2 8 0 2.533280 1.299689 0.101993 3 7 0 1.480248 -0.675691 -0.090949 4 6 0 0.511721 0.334319 -0.035792 5 6 0 1.179178 1.628774 0.067345 6 8 0 0.782911 2.754611 0.111579 7 6 0 3.953977 -0.661601 0.022164 8 1 0 4.680812 0.026646 -0.409313 9 1 0 4.249852 -0.870020 1.054023 10 1 0 3.945959 -1.599035 -0.531854 11 6 0 -0.824099 0.126421 -0.040921 12 16 0 -1.995208 1.428343 -0.006641 13 16 0 -1.475585 -1.500570 -0.066143 14 6 0 -3.190448 -0.977079 -0.389073 15 6 0 -3.420215 0.339349 0.327634 16 1 0 -3.848818 -1.758198 -0.005838 17 1 0 -3.338009 -0.875662 -1.465242 18 1 0 -3.512280 0.194945 1.405156 19 1 0 -4.310775 0.847182 -0.045835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367607 0.000000 3 N 1.277580 2.246826 0.000000 4 C 2.123441 2.244465 1.400431 0.000000 5 C 2.208310 1.393948 2.329434 1.460051 0.000000 6 O 3.352817 2.276112 3.506318 2.439892 1.194359 7 C 1.483119 2.423099 2.476354 3.583901 3.598245 8 H 2.124568 2.548326 3.292150 4.197083 3.880137 9 H 2.120916 2.925853 3.003237 4.075752 4.080017 10 H 2.111860 3.286338 2.669586 3.972144 4.293351 11 C 3.427024 3.559350 2.440471 1.351911 2.506373 12 S 4.828599 4.531618 4.063602 2.735403 3.181568 13 S 4.319996 4.892925 3.068874 2.705018 4.105896 14 C 5.872524 6.179472 4.689895 3.943428 5.108074 15 C 6.040130 6.034673 5.021957 3.948699 4.783805 16 H 6.665634 7.077674 5.438566 4.836716 6.062811 17 H 6.166996 6.454487 5.014406 4.281098 5.387578 18 H 6.275074 6.282315 5.284095 4.276486 5.084818 19 H 6.968037 6.860591 5.988082 4.849700 5.546466 6 7 8 9 10 6 O 0.000000 7 C 4.661991 0.000000 8 H 4.786101 1.090021 0.000000 9 H 5.103512 1.093487 1.769488 0.000000 10 H 5.419696 1.088937 1.788257 1.771672 0.000000 11 C 3.084334 4.843033 5.518126 5.285525 5.096240 12 S 3.080732 6.305672 6.833458 6.738565 6.688672 13 S 4.820680 5.494707 6.352274 5.867963 5.442400 14 C 5.473915 7.163201 7.935025 7.579713 7.164881 15 C 4.852467 7.448082 8.140487 7.798727 7.665284 16 H 6.467777 7.879525 8.723706 8.215876 7.814126 17 H 5.713775 7.445217 8.138221 7.995146 7.379069 18 H 5.164677 7.641421 8.393294 7.842712 7.911744 19 H 5.441387 8.401617 9.036263 8.800159 8.625187 11 12 13 14 15 11 C 0.000000 12 S 1.751477 0.000000 13 S 1.752761 2.975245 0.000000 14 C 2.634109 2.713099 1.821835 0.000000 15 C 2.630778 1.824361 2.705911 1.516392 0.000000 16 H 3.563978 3.686449 2.387937 1.091085 2.166704 17 H 3.058203 3.039583 2.411765 1.090963 2.167352 18 H 3.053219 2.411627 3.031109 2.167135 1.091045 19 H 3.560397 2.387704 3.681122 2.168150 1.091087 16 17 18 19 16 H 0.000000 17 H 1.780353 0.000000 18 H 2.432885 3.068510 0.000000 19 H 2.646320 2.434991 1.779995 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5000025 0.4935775 0.3759948 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0684085174 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0597710657 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51616745 A.U. after 8 cycles Convg = 0.9816D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10978324D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001349 -0.000005571 0.000001576 2 8 0.000000641 -0.000010179 0.000077172 3 7 -0.000001582 0.000001146 -0.000048766 4 6 0.000000096 0.000001094 -0.000003458 5 6 0.000002201 -0.000005773 0.000077996 6 8 0.000003819 -0.000007668 0.000138932 7 6 -0.000005312 -0.000001018 -0.000007502 8 1 -0.000085257 -0.000194812 -0.000464522 9 1 0.000215621 0.000477638 0.000033529 10 1 -0.000131181 -0.000253161 0.000409366 11 6 0.000000057 0.000001503 -0.000019034 12 16 -0.000000515 -0.000000964 0.000050156 13 16 0.000000918 0.000002571 -0.000106039 14 6 -0.000003476 0.000017919 -0.000059170 15 6 0.000004039 -0.000018767 0.000010553 16 1 0.000002315 -0.000001956 -0.000089957 17 1 -0.000017303 0.000071931 -0.000052078 18 1 0.000016940 -0.000073750 0.000004191 19 1 -0.000000673 -0.000000186 0.000047052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477638 RMS 0.000123003 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000050 Magnitude of corrector gradient = 0.0009163265 Magnitude of analytic gradient = 0.0009286550 Magnitude of difference = 0.0000147752 Angle between gradients (degrees)= 0.5058 Pt 57 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 5.42491 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597440 -0.062758 -0.002221 2 8 0 2.533333 1.299074 0.106389 3 7 0 1.480193 -0.675615 -0.093721 4 6 0 0.511737 0.334373 -0.035932 5 6 0 1.179319 1.628436 0.071805 6 8 0 0.783141 2.754165 0.119429 7 6 0 3.953725 -0.661751 0.021719 8 1 0 4.676002 0.015772 -0.435928 9 1 0 4.262047 -0.842811 1.056075 10 1 0 3.938299 -1.613490 -0.508601 11 6 0 -0.824076 0.126495 -0.041931 12 16 0 -1.995218 1.428284 -0.003746 13 16 0 -1.475536 -1.500441 -0.072085 14 6 0 -3.190623 -0.976067 -0.392438 15 6 0 -3.419995 0.338288 0.328219 16 1 0 -3.848694 -1.758317 -0.010987 17 1 0 -3.338916 -0.871580 -1.468220 18 1 0 -3.511373 0.190762 1.405385 19 1 0 -4.310806 0.847182 -0.043212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367659 0.000000 3 N 1.277578 2.246897 0.000000 4 C 2.123442 2.244493 1.400472 0.000000 5 C 2.208321 1.393925 2.329501 1.460093 0.000000 6 O 3.352840 2.276100 3.506381 2.439916 1.194358 7 C 1.482860 2.422709 2.476263 3.583694 3.597887 8 H 2.124780 2.555779 3.287601 4.195546 3.883976 9 H 2.121176 2.911705 3.014746 4.079591 4.071739 10 H 2.111656 3.291682 2.663460 3.969749 4.296385 11 C 3.426976 3.559372 2.440434 1.351904 2.506462 12 S 4.828634 4.531732 4.063615 2.735416 3.181738 13 S 4.319832 4.892869 3.068736 2.705015 4.105951 14 C 5.872655 6.179706 4.689992 3.943580 5.108361 15 C 6.039830 6.034437 5.021740 3.948562 4.783714 16 H 6.665406 7.077548 5.438394 4.836666 6.062827 17 H 6.167955 6.455574 5.015124 4.281741 5.388526 18 H 6.274011 6.281258 5.283338 4.275913 5.084086 19 H 6.968037 6.860672 5.988083 4.849737 5.546626 6 7 8 9 10 6 O 0.000000 7 C 4.661612 0.000000 8 H 4.791825 1.090946 0.000000 9 H 5.091005 1.094412 1.770479 0.000000 10 H 5.424560 1.089625 1.789967 1.773969 0.000000 11 C 3.084450 4.842805 5.515283 5.292808 5.091713 12 S 3.080976 6.305459 6.832799 6.740509 6.686844 13 S 4.820785 5.494458 6.346078 5.884308 5.432581 14 C 5.474252 7.163241 7.929024 7.593302 7.158305 15 C 4.852464 7.447534 8.138372 7.806314 7.658602 16 H 6.467874 7.879167 8.717707 8.231701 7.804220 17 H 5.714719 7.446244 8.129695 8.009215 7.377612 18 H 5.164065 7.639960 8.393698 7.849608 7.900397 19 H 5.441630 8.401403 9.033725 8.806720 8.620860 11 12 13 14 15 11 C 0.000000 12 S 1.751480 0.000000 13 S 1.752778 2.975259 0.000000 14 C 2.634207 2.713112 1.821844 0.000000 15 C 2.630715 1.824358 2.705936 1.516406 0.000000 16 H 3.563957 3.686441 2.387910 1.091090 2.166701 17 H 3.058574 3.039668 2.411813 1.090970 2.167383 18 H 3.052936 2.411605 3.031125 2.167150 1.091055 19 H 3.560433 2.387716 3.681158 2.168180 1.091090 16 17 18 19 16 H 0.000000 17 H 1.780366 0.000000 18 H 2.432859 3.068537 0.000000 19 H 2.646357 2.435028 1.780004 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5000032 0.4935810 0.3760017 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0616718288 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0530326896 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51625830 A.U. after 11 cycles Convg = 0.7580D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10967097D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007017 -0.000001424 0.000016192 2 8 -0.000003816 -0.000020505 0.000067147 3 7 0.000001173 0.000013413 -0.000035079 4 6 0.000001776 0.000003714 -0.000003690 5 6 -0.000001453 0.000002161 0.000074907 6 8 0.000008909 -0.000027670 0.000136579 7 6 0.000366242 -0.000179125 0.000054462 8 1 -0.000397407 -0.000560662 -0.000231027 9 1 0.000093685 0.000550036 -0.000540360 10 1 -0.000066847 0.000219905 0.000674904 11 6 -0.000000212 0.000000727 -0.000016772 12 16 0.000000827 -0.000007402 0.000051747 13 16 0.000000281 0.000010279 -0.000103961 14 6 -0.000004778 0.000021162 -0.000060586 15 6 0.000002894 -0.000021922 0.000011039 16 1 0.000002654 0.000001040 -0.000093098 17 1 -0.000014394 0.000072420 -0.000046553 18 1 0.000015876 -0.000073620 -0.000002764 19 1 0.000001607 -0.000002526 0.000046913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674904 RMS 0.000181666 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= -0.0001238416 Current lowest Hessian eigenvalue = 0.0002249412 Pt 58 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597426 -0.062764 -0.002109 2 8 0 2.533328 1.299061 0.106348 3 7 0 1.480180 -0.675619 -0.093520 4 6 0 0.511731 0.334373 -0.035843 5 6 0 1.179316 1.628422 0.071837 6 8 0 0.783142 2.754141 0.119485 7 6 0 3.953711 -0.661738 0.021741 8 1 0 4.675666 0.015091 -0.435594 9 1 0 4.262117 -0.842814 1.055136 10 1 0 3.938615 -1.612786 -0.508209 11 6 0 -0.824081 0.126501 -0.041903 12 16 0 -1.995225 1.428276 -0.003696 13 16 0 -1.475541 -1.500422 -0.072164 14 6 0 -3.190621 -0.976035 -0.392516 15 6 0 -3.419995 0.338261 0.328218 16 1 0 -3.848701 -1.758304 -0.011133 17 1 0 -3.338899 -0.871473 -1.468285 18 1 0 -3.511356 0.190663 1.405368 19 1 0 -4.310814 0.847168 -0.043163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367640 0.000000 3 N 1.277570 2.246871 0.000000 4 C 2.123437 2.244482 1.400466 0.000000 5 C 2.208306 1.393922 2.329478 1.460078 0.000000 6 O 3.352815 2.276090 3.506350 2.439891 1.194348 7 C 1.482850 2.422680 2.476253 3.583682 3.597862 8 H 2.124395 2.555757 3.287130 4.195248 3.883914 9 H 2.120717 2.911449 3.014389 4.079388 4.071553 10 H 2.111278 3.291104 2.663485 3.969647 4.296000 11 C 3.426969 3.559364 2.440426 1.351902 2.506453 12 S 4.828628 4.531733 4.063605 2.735413 3.181741 13 S 4.319819 4.892853 3.068721 2.705003 4.105932 14 C 5.872646 6.179687 4.689993 3.943576 5.108344 15 C 6.039810 6.034437 5.021707 3.948547 4.783714 16 H 6.665395 7.077541 5.438380 4.836660 6.062818 17 H 6.167953 6.455520 5.015163 4.281741 5.388480 18 H 6.273949 6.281258 5.283232 4.275858 5.084079 19 H 6.968030 6.860674 5.988074 4.849737 5.546631 6 7 8 9 10 6 O 0.000000 7 C 4.661576 0.000000 8 H 4.791895 1.090171 0.000000 9 H 5.090854 1.093530 1.768982 0.000000 10 H 5.424119 1.088837 1.788435 1.772444 0.000000 11 C 3.084429 4.842795 5.514946 5.292681 5.091742 12 S 3.080977 6.305446 6.832600 6.740424 6.686782 13 S 4.820756 5.494450 6.345567 5.884215 5.432849 14 C 5.474226 7.163230 7.928598 7.593205 7.158551 15 C 4.852464 7.447514 8.138033 7.806293 7.658678 16 H 6.467859 7.879160 8.717221 8.231672 7.804522 17 H 5.714658 7.446228 8.129311 8.008990 7.377906 18 H 5.164071 7.639910 8.393289 7.849689 7.900397 19 H 5.441635 8.401391 9.033448 8.806671 8.620947 11 12 13 14 15 11 C 0.000000 12 S 1.751473 0.000000 13 S 1.752768 2.975237 0.000000 14 C 2.634204 2.713091 1.821842 0.000000 15 C 2.630704 1.824354 2.705913 1.516392 0.000000 16 H 3.563954 3.686424 2.387910 1.091086 2.166687 17 H 3.058566 3.039626 2.411811 1.090962 2.167362 18 H 3.052893 2.411597 3.031074 2.167128 1.091047 19 H 3.560431 2.387718 3.681140 2.168167 1.091085 16 17 18 19 16 H 0.000000 17 H 1.780354 0.000000 18 H 2.432848 3.068510 0.000000 19 H 2.646329 2.435019 1.779993 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5000521 0.4935835 0.3760047 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0750493098 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0664110176 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51625964 A.U. after 8 cycles Convg = 0.9726D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10969246D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001369 -0.000005474 0.000004372 2 8 0.000000391 -0.000009544 0.000073395 3 7 -0.000001776 0.000000551 -0.000040782 4 6 -0.000000109 0.000000623 0.000001113 5 6 0.000001781 -0.000005740 0.000076468 6 8 0.000003274 -0.000008146 0.000134241 7 6 -0.000004439 -0.000000570 -0.000008011 8 1 -0.000091803 -0.000203680 -0.000453856 9 1 0.000216064 0.000471941 0.000016805 10 1 -0.000124701 -0.000239336 0.000408784 11 6 -0.000000083 0.000001117 -0.000015581 12 16 -0.000000432 -0.000001291 0.000050764 13 16 0.000000585 0.000002810 -0.000102439 14 6 -0.000003061 0.000018270 -0.000059437 15 6 0.000003517 -0.000018748 0.000009799 16 1 0.000001720 -0.000001360 -0.000091765 17 1 -0.000014445 0.000072331 -0.000052273 18 1 0.000015480 -0.000073552 0.000002989 19 1 -0.000000594 -0.000000202 0.000045412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471941 RMS 0.000121307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000035 Magnitude of corrector gradient = 0.0009035296 Magnitude of analytic gradient = 0.0009158454 Magnitude of difference = 0.0000204793 Angle between gradients (degrees)= 1.0306 Pt 58 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 5.52484 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597358 -0.063120 -0.001867 2 8 0 2.533377 1.298436 0.110602 3 7 0 1.480113 -0.675578 -0.095860 4 6 0 0.511737 0.334396 -0.035715 5 6 0 1.179447 1.628057 0.076293 6 8 0 0.783354 2.753660 0.127216 7 6 0 3.953469 -0.661880 0.021269 8 1 0 4.670468 0.003581 -0.462011 9 1 0 4.274509 -0.815577 1.056201 10 1 0 3.931239 -1.626564 -0.484625 11 6 0 -0.824067 0.126559 -0.042722 12 16 0 -1.995235 1.428204 -0.000714 13 16 0 -1.475523 -1.500288 -0.077979 14 6 0 -3.190777 -0.974987 -0.395953 15 6 0 -3.419806 0.337192 0.328761 16 1 0 -3.848624 -1.758390 -0.016485 17 1 0 -3.339648 -0.867293 -1.471340 18 1 0 -3.510540 0.186422 1.405536 19 1 0 -4.310851 0.847173 -0.040607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367691 0.000000 3 N 1.277567 2.246936 0.000000 4 C 2.123436 2.244506 1.400506 0.000000 5 C 2.208316 1.393898 2.329543 1.460117 0.000000 6 O 3.352837 2.276078 3.506410 2.439910 1.194347 7 C 1.482594 2.422289 2.476165 3.583479 3.597504 8 H 2.124609 2.563531 3.282329 4.193591 3.887919 9 H 2.120975 2.897370 3.025804 4.083279 4.063370 10 H 2.111078 3.296049 2.657730 3.967351 4.298784 11 C 3.426923 3.559387 2.440388 1.351895 2.506538 12 S 4.828660 4.531838 4.063619 2.735425 3.181899 13 S 4.319677 4.892821 3.068592 2.705006 4.105997 14 C 5.872761 6.179886 4.690088 3.943713 5.108593 15 C 6.039522 6.034232 5.021475 3.948402 4.783639 16 H 6.665197 7.077448 5.438219 4.836618 6.062849 17 H 6.168800 6.456419 5.015855 4.282318 5.389264 18 H 6.272916 6.280315 5.282410 4.275256 5.083422 19 H 6.968034 6.860755 5.988079 4.849776 5.546785 6 7 8 9 10 6 O 0.000000 7 C 4.661197 0.000000 8 H 4.797892 1.091094 0.000000 9 H 5.078447 1.094429 1.769964 0.000000 10 H 5.428617 1.089513 1.790069 1.774734 0.000000 11 C 3.084533 4.842580 5.511882 5.300069 5.087401 12 S 3.081194 6.305236 6.831833 6.742500 6.684973 13 S 4.820862 5.494245 6.338952 5.900683 5.423503 14 C 5.474508 7.163265 7.922193 7.606883 7.152309 15 C 4.852472 7.447004 8.135671 7.814123 7.652175 16 H 6.467957 7.878858 8.710796 8.247717 7.795049 17 H 5.715403 7.447122 8.120291 8.022875 7.376713 18 H 5.163559 7.638536 8.393452 7.857036 7.889214 19 H 5.441855 8.401193 9.030688 8.813406 8.616761 11 12 13 14 15 11 C 0.000000 12 S 1.751479 0.000000 13 S 1.752789 2.975254 0.000000 14 C 2.634291 2.713091 1.821852 0.000000 15 C 2.630632 1.824352 2.705920 1.516404 0.000000 16 H 3.563940 3.686419 2.387887 1.091091 2.166690 17 H 3.058895 3.039654 2.411866 1.090970 2.167389 18 H 3.052568 2.411578 3.031023 2.167137 1.091058 19 H 3.560471 2.387733 3.681176 2.168203 1.091089 16 17 18 19 16 H 0.000000 17 H 1.780369 0.000000 18 H 2.432846 3.068539 0.000000 19 H 2.646355 2.435082 1.780005 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5000633 0.4935856 0.3760112 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0688946262 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0602546854 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51634895 A.U. after 11 cycles Convg = 0.7255D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10953600D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006146 0.000001074 0.000018639 2 8 -0.000003341 -0.000017373 0.000063104 3 7 -0.000000941 0.000010352 -0.000027026 4 6 0.000000731 0.000001926 0.000001214 5 6 -0.000001680 0.000001708 0.000072738 6 8 0.000007867 -0.000025720 0.000130515 7 6 0.000369017 -0.000169830 0.000055563 8 1 -0.000399266 -0.000556851 -0.000208516 9 1 0.000085787 0.000523442 -0.000549682 10 1 -0.000056763 0.000229955 0.000653584 11 6 -0.000000841 -0.000000052 -0.000012822 12 16 0.000000702 -0.000007780 0.000051963 13 16 0.000000635 0.000010873 -0.000099181 14 6 -0.000004780 0.000021358 -0.000060288 15 6 0.000002112 -0.000021725 0.000010284 16 1 0.000002167 0.000001876 -0.000094332 17 1 -0.000011062 0.000071989 -0.000046240 18 1 0.000014128 -0.000072641 -0.000004277 19 1 0.000001675 -0.000002583 0.000044760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000653584 RMS 0.000178584 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= -0.0001255855 Current lowest Hessian eigenvalue = 0.0002871510 Pt 59 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597348 -0.063119 -0.001756 2 8 0 2.533370 1.298431 0.110578 3 7 0 1.480105 -0.675581 -0.095673 4 6 0 0.511731 0.334393 -0.035627 5 6 0 1.179439 1.628044 0.076339 6 8 0 0.783345 2.753636 0.127293 7 6 0 3.953462 -0.661863 0.021294 8 1 0 4.670137 0.002932 -0.461649 9 1 0 4.274551 -0.815625 1.055279 10 1 0 3.931565 -1.625863 -0.484266 11 6 0 -0.824071 0.126560 -0.042701 12 16 0 -1.995239 1.428194 -0.000652 13 16 0 -1.475528 -1.500271 -0.078096 14 6 0 -3.190778 -0.974949 -0.396047 15 6 0 -3.419801 0.337160 0.328767 16 1 0 -3.848631 -1.758377 -0.016650 17 1 0 -3.339642 -0.867167 -1.471417 18 1 0 -3.510508 0.186303 1.405522 19 1 0 -4.310856 0.847161 -0.040536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367674 0.000000 3 N 1.277561 2.246915 0.000000 4 C 2.123431 2.244497 1.400500 0.000000 5 C 2.208303 1.393896 2.329523 1.460105 0.000000 6 O 3.352816 2.276069 3.506383 2.439889 1.194338 7 C 1.482589 2.422269 2.476159 3.583473 3.597487 8 H 2.124222 2.563501 3.281863 4.193292 3.887852 9 H 2.120519 2.897138 3.025431 4.083067 4.063197 10 H 2.110714 3.295494 2.657761 3.967258 4.298416 11 C 3.426918 3.559380 2.440382 1.351893 2.506527 12 S 4.828652 4.531833 4.063609 2.735421 3.181894 13 S 4.319671 4.892810 3.068581 2.704994 4.105978 14 C 5.872760 6.179871 4.690096 3.943711 5.108574 15 C 6.039500 6.034227 5.021441 3.948384 4.783629 16 H 6.665191 7.077443 5.438209 4.836611 6.062836 17 H 6.168813 6.456376 5.015909 4.282326 5.389223 18 H 6.272842 6.280300 5.282296 4.275190 5.083399 19 H 6.968027 6.860751 5.988073 4.849774 5.546781 6 7 8 9 10 6 O 0.000000 7 C 4.661172 0.000000 8 H 4.797956 1.090326 0.000000 9 H 5.078318 1.093557 1.768501 0.000000 10 H 5.428195 1.088744 1.788567 1.773224 0.000000 11 C 3.084512 4.842575 5.511545 5.299927 5.087439 12 S 3.081184 6.305226 6.831627 6.742402 6.684919 13 S 4.820832 5.494246 6.338449 5.900567 5.423781 14 C 5.474476 7.163265 7.921777 7.606766 7.152569 15 C 4.852461 7.446986 8.135328 7.814077 7.652258 16 H 6.467935 7.878860 8.710318 8.247661 7.795362 17 H 5.715340 7.447128 8.119930 8.022643 7.377028 18 H 5.163549 7.638477 8.393027 7.857078 7.889213 19 H 5.441847 8.401186 9.030409 8.813336 8.616858 11 12 13 14 15 11 C 0.000000 12 S 1.751471 0.000000 13 S 1.752777 2.975232 0.000000 14 C 2.634289 2.713070 1.821851 0.000000 15 C 2.630618 1.824348 2.705899 1.516390 0.000000 16 H 3.563934 3.686400 2.387888 1.091087 2.166676 17 H 3.058892 3.039613 2.411864 1.090962 2.167369 18 H 3.052517 2.411568 3.030973 2.167115 1.091049 19 H 3.560468 2.387733 3.681159 2.168190 1.091084 16 17 18 19 16 H 0.000000 17 H 1.780357 0.000000 18 H 2.432834 3.068513 0.000000 19 H 2.646328 2.435076 1.779993 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5001096 0.4935881 0.3760140 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0818593005 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0732201952 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51635024 A.U. after 8 cycles Convg = 0.9731D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10955452D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001534 -0.000005294 0.000007104 2 8 0.000000345 -0.000008860 0.000068987 3 7 -0.000001862 0.000000086 -0.000032433 4 6 -0.000000345 0.000000222 0.000005801 5 6 0.000001392 -0.000005644 0.000074274 6 8 0.000002841 -0.000008372 0.000128311 7 6 -0.000003778 -0.000000247 -0.000008772 8 1 -0.000097555 -0.000210578 -0.000440321 9 1 0.000215113 0.000462390 0.000000915 10 1 -0.000117040 -0.000224117 0.000404733 11 6 -0.000000307 0.000000846 -0.000011767 12 16 -0.000000529 -0.000001661 0.000050959 13 16 0.000000253 0.000003193 -0.000097505 14 6 -0.000002670 0.000018458 -0.000059134 15 6 0.000002801 -0.000018599 0.000008923 16 1 0.000001063 -0.000000794 -0.000092944 17 1 -0.000011133 0.000072051 -0.000051938 18 1 0.000013596 -0.000072700 0.000001581 19 1 -0.000000652 -0.000000380 0.000043224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462390 RMS 0.000118786 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000074 Magnitude of corrector gradient = 0.0008847847 Magnitude of analytic gradient = 0.0008968158 Magnitude of difference = 0.0000270255 Angle between gradients (degrees)= 1.5566 Pt 59 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 5.62476 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597273 -0.063489 -0.001344 2 8 0 2.533418 1.297807 0.114670 3 7 0 1.480023 -0.675569 -0.097557 4 6 0 0.511727 0.334392 -0.035213 5 6 0 1.179562 1.627663 0.080777 6 8 0 0.783545 2.753134 0.134865 7 6 0 3.953234 -0.662001 0.020789 8 1 0 4.664542 -0.009195 -0.487872 9 1 0 4.287131 -0.788395 1.055367 10 1 0 3.924471 -1.638980 -0.460385 11 6 0 -0.824070 0.126609 -0.043307 12 16 0 -1.995258 1.428110 0.002417 13 16 0 -1.475534 -1.500127 -0.083734 14 6 0 -3.190906 -0.973873 -0.399544 15 6 0 -3.419651 0.336082 0.329261 16 1 0 -3.848594 -1.758436 -0.022200 17 1 0 -3.340201 -0.862907 -1.474540 18 1 0 -3.509805 0.182015 1.405620 19 1 0 -4.310906 0.847160 -0.038071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367722 0.000000 3 N 1.277555 2.246975 0.000000 4 C 2.123431 2.244520 1.400538 0.000000 5 C 2.208313 1.393872 2.329584 1.460140 0.000000 6 O 3.352839 2.276058 3.506438 2.439902 1.194337 7 C 1.482342 2.421887 2.476079 3.583282 3.597140 8 H 2.124443 2.571575 3.276822 4.191518 3.892011 9 H 2.120789 2.883168 3.036745 4.087016 4.055139 10 H 2.110532 3.300066 2.652383 3.965072 4.300970 11 C 3.426877 3.559408 2.440343 1.351884 2.506612 12 S 4.828688 4.531941 4.063624 2.735436 3.182051 13 S 4.319545 4.892800 3.068452 2.704999 4.106053 14 C 5.872851 6.180035 4.690177 3.943829 5.108786 15 C 6.039232 6.034069 5.021196 3.948237 4.783585 16 H 6.665020 7.077389 5.438055 4.836579 6.062890 17 H 6.169520 6.457064 5.016546 4.282819 5.389825 18 H 6.271860 6.279497 5.281418 4.274569 5.082841 19 H 6.968039 6.860844 5.988079 4.849817 5.546941 6 7 8 9 10 6 O 0.000000 7 C 4.660804 0.000000 8 H 4.804207 1.091261 0.000000 9 H 5.066051 1.094447 1.769513 0.000000 10 H 5.432348 1.089424 1.790157 1.775535 0.000000 11 C 3.084608 4.842380 5.508261 5.307419 5.083296 12 S 3.081392 6.305035 6.830751 6.744629 6.683145 13 S 4.820939 5.494079 6.331409 5.917130 5.414905 14 C 5.474709 7.163287 7.914952 7.620513 7.146654 15 C 4.852503 7.446526 8.132717 7.822159 7.645949 16 H 6.468048 7.878613 8.703458 8.263907 7.786323 17 H 5.715874 7.447857 8.110379 8.036304 7.376060 18 H 5.163170 7.637217 8.392963 7.864896 7.878227 19 H 5.442065 8.401014 9.027421 8.820255 8.612820 11 12 13 14 15 11 C 0.000000 12 S 1.751479 0.000000 13 S 1.752800 2.975249 0.000000 14 C 2.634365 2.713055 1.821862 0.000000 15 C 2.630537 1.824348 2.705886 1.516398 0.000000 16 H 3.563929 3.686399 2.387871 1.091092 2.166685 17 H 3.059164 3.039578 2.411923 1.090971 2.167391 18 H 3.052152 2.411552 3.030847 2.167116 1.091060 19 H 3.560512 2.387753 3.681192 2.168230 1.091086 16 17 18 19 16 H 0.000000 17 H 1.780372 0.000000 18 H 2.432858 3.068542 0.000000 19 H 2.646340 2.435167 1.780007 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5001287 0.4935884 0.3760196 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0757707150 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0671299910 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51643732 A.U. after 11 cycles Convg = 0.6967D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10932938D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 1.92D-10 1.67D-07 XBig12= 1.75D-01 1.47D-01. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 1.92D-10 1.67D-07 XBig12= 3.38D-02 5.47D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 1.92D-10 1.67D-07 XBig12= 5.62D-04 5.76D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 1.92D-10 1.67D-07 XBig12= 1.42D-05 6.55D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 1.92D-10 1.67D-07 XBig12= 1.83D-07 7.95D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 35 vectors produced by pass 5 Test12= 1.92D-10 1.67D-07 XBig12= 1.54D-09 6.30D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 6 Test12= 1.92D-10 1.67D-07 XBig12= 1.02D-11 2.82D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 308 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014759 0.000001978 0.000020237 2 8 0.000021170 -0.000023493 0.000058357 3 7 0.000004231 0.000008811 -0.000018640 4 6 -0.000013417 -0.000003075 0.000006086 5 6 0.000002264 0.000000927 0.000069397 6 8 0.000001745 -0.000006754 0.000123276 7 6 0.000386526 -0.000167326 0.000055748 8 1 -0.000406481 -0.000558749 -0.000177975 9 1 0.000075456 0.000493953 -0.000566843 10 1 -0.000043884 0.000250499 0.000633403 11 6 -0.000011380 0.000006981 -0.000008543 12 16 -0.000025404 -0.000030065 0.000053552 13 16 -0.000012909 0.000027732 -0.000092084 14 6 0.000001490 0.000022578 -0.000058209 15 6 -0.000012932 -0.000026247 0.000007960 16 1 0.000000278 0.000003148 -0.000093779 17 1 -0.000001477 0.000074130 -0.000042075 18 1 0.000020408 -0.000071588 -0.000010589 19 1 -0.000000442 -0.000003440 0.000040719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633403 RMS 0.000177436 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= -0.0001255157 Current lowest Hessian eigenvalue = 0.0005100278 Pt 60 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597314 -0.063490 -0.001249 2 8 0 2.533513 1.297814 0.114486 3 7 0 1.480023 -0.675534 -0.097285 4 6 0 0.511711 0.334455 -0.035124 5 6 0 1.179624 1.627721 0.080656 6 8 0 0.783653 2.753209 0.134653 7 6 0 3.953281 -0.662035 0.020831 8 1 0 4.664226 -0.009914 -0.487549 9 1 0 4.287225 -0.788410 1.054481 10 1 0 3.924831 -1.638373 -0.459960 11 6 0 -0.824113 0.126693 -0.043243 12 16 0 -1.995444 1.428074 0.002330 13 16 0 -1.475575 -1.500032 -0.083569 14 6 0 -3.190925 -0.973889 -0.399519 15 6 0 -3.419770 0.336026 0.329252 16 1 0 -3.848618 -1.758467 -0.022229 17 1 0 -3.340113 -0.862898 -1.474512 18 1 0 -3.509796 0.181978 1.405605 19 1 0 -4.311048 0.847070 -0.038056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367704 0.000000 3 N 1.277561 2.246952 0.000000 4 C 2.123499 2.244577 1.400560 0.000000 5 C 2.208336 1.393915 2.329568 1.460154 0.000000 6 O 3.352854 2.276092 3.506423 2.439907 1.194333 7 C 1.482360 2.421884 2.476114 3.583368 3.597185 8 H 2.124025 2.571485 3.276355 4.191259 3.891935 9 H 2.120348 2.882955 3.036395 4.086878 4.055023 10 H 2.110207 3.299538 2.652486 3.965089 4.300675 11 C 3.426966 3.559502 2.440395 1.351909 2.506671 12 S 4.828893 4.532218 4.063737 2.735550 3.182303 13 S 4.319590 4.892848 3.068476 2.704995 4.106080 14 C 5.872917 6.180132 4.690215 3.943864 5.108879 15 C 6.039383 6.034298 5.021271 3.948331 4.783796 16 H 6.665090 7.077510 5.438087 4.836627 6.063009 17 H 6.169489 6.457017 5.016529 4.282761 5.389782 18 H 6.271864 6.279623 5.281315 4.274513 5.082944 19 H 6.968209 6.861083 5.988182 4.849926 5.547160 6 7 8 9 10 6 O 0.000000 7 C 4.660836 0.000000 8 H 4.804251 1.090483 0.000000 9 H 5.065982 1.093582 1.768061 0.000000 10 H 5.431994 1.088671 1.788671 1.774063 0.000000 11 C 3.084663 4.842488 5.507988 5.307371 5.083462 12 S 3.081699 6.305254 6.830739 6.744758 6.683298 13 S 4.820974 5.494144 6.330940 5.917046 5.415275 14 C 5.474839 7.163353 7.914568 7.620450 7.146970 15 C 4.852773 7.446686 8.132517 7.822282 7.646194 16 H 6.468212 7.878683 8.703015 8.263913 7.786690 17 H 5.715863 7.447818 8.109939 8.036021 7.376319 18 H 5.163356 7.637242 8.392585 7.865016 7.878305 19 H 5.442349 8.401190 9.027292 8.820359 8.613079 11 12 13 14 15 11 C 0.000000 12 S 1.751481 0.000000 13 S 1.752788 2.975138 0.000000 14 C 2.634390 2.712947 1.821833 0.000000 15 C 2.630591 1.824322 2.705814 1.516362 0.000000 16 H 3.563973 3.686313 2.387862 1.091087 2.166645 17 H 3.059097 3.039367 2.411880 1.090956 2.167332 18 H 3.052066 2.411472 3.030652 2.167067 1.091041 19 H 3.560574 2.387722 3.681150 2.168230 1.091080 16 17 18 19 16 H 0.000000 17 H 1.780379 0.000000 18 H 2.432866 3.068490 0.000000 19 H 2.646303 2.435183 1.780030 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5001889 0.4935614 0.3760064 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0779059879 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0692661957 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51643864 A.U. after 9 cycles Convg = 0.4669D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10935013D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021445 -0.000005089 0.000011002 2 8 -0.000022823 -0.000000985 0.000063120 3 7 -0.000009554 -0.000000445 -0.000022370 4 6 0.000013260 0.000005222 0.000010562 5 6 0.000000097 -0.000005488 0.000071805 6 8 0.000011578 -0.000022849 0.000121154 7 6 -0.000016467 0.000003043 -0.000007939 8 1 -0.000099800 -0.000217859 -0.000424167 9 1 0.000210502 0.000446542 -0.000023002 10 1 -0.000107447 -0.000199119 0.000403180 11 6 0.000009519 -0.000004619 -0.000007676 12 16 0.000022319 0.000020628 0.000047798 13 16 0.000013312 -0.000012978 -0.000090194 14 6 -0.000007421 0.000016369 -0.000059532 15 6 0.000014994 -0.000014267 0.000009129 16 1 0.000001882 -0.000002351 -0.000095826 17 1 -0.000012174 0.000068426 -0.000055852 18 1 0.000001994 -0.000072455 0.000006324 19 1 -0.000002325 -0.000001724 0.000042485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446542 RMS 0.000115675 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000022 Magnitude of corrector gradient = 0.0008710709 Magnitude of analytic gradient = 0.0008733257 Magnitude of difference = 0.0000635906 Angle between gradients (degrees)= 4.1756 Pt 60 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 5.72466 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597191 -0.063862 -0.000654 2 8 0 2.533431 1.297197 0.118547 3 7 0 1.479947 -0.675625 -0.098808 4 6 0 0.511712 0.334307 -0.034460 5 6 0 1.179634 1.627224 0.085180 6 8 0 0.783645 2.752551 0.142247 7 6 0 3.953035 -0.662079 0.020312 8 1 0 4.658203 -0.022541 -0.513479 9 1 0 4.299907 -0.761228 1.053585 10 1 0 3.918028 -1.650693 -0.435838 11 6 0 -0.824073 0.126591 -0.043712 12 16 0 -1.995237 1.427985 0.005598 13 16 0 -1.475587 -1.500002 -0.089344 14 6 0 -3.191027 -0.972730 -0.403158 15 6 0 -3.419496 0.334989 0.329726 16 1 0 -3.848623 -1.758425 -0.028015 17 1 0 -3.340638 -0.858472 -1.477768 18 1 0 -3.509132 0.177619 1.405654 19 1 0 -4.310920 0.847195 -0.035614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367755 0.000000 3 N 1.277546 2.247020 0.000000 4 C 2.123418 2.244530 1.400565 0.000000 5 C 2.208304 1.393843 2.329626 1.460161 0.000000 6 O 3.352842 2.276042 3.506471 2.439893 1.194330 7 C 1.482098 2.421505 2.475992 3.583083 3.596786 8 H 2.124257 2.579888 3.271052 4.189294 3.896224 9 H 2.120609 2.869120 3.047542 4.090777 4.047050 10 H 2.109983 3.303711 2.647373 3.962867 4.302906 11 C 3.426831 3.559421 2.440306 1.351870 2.506662 12 S 4.828668 4.531964 4.063616 2.735421 3.182111 13 S 4.319477 4.892828 3.068365 2.705006 4.106117 14 C 5.872949 6.180143 4.690299 3.943927 5.108906 15 C 6.038937 6.033886 5.020909 3.948041 4.783479 16 H 6.664895 7.077353 5.437934 4.836537 6.062904 17 H 6.170177 6.457539 5.017270 4.283277 5.390209 18 H 6.270822 6.278748 5.280374 4.273835 5.082277 19 H 6.968016 6.860861 5.988081 4.849828 5.547001 6 7 8 9 10 6 O 0.000000 7 C 4.660428 0.000000 8 H 4.810749 1.091423 0.000000 9 H 5.053838 1.094442 1.769103 0.000000 10 H 5.435724 1.089338 1.790186 1.776334 0.000000 11 C 3.084640 4.842195 5.504386 5.314833 5.079371 12 S 3.081450 6.304801 6.829475 6.746834 6.681303 13 S 4.820992 5.494003 6.323461 5.933667 5.406833 14 C 5.474780 7.163341 7.907303 7.634195 7.141384 15 C 4.852438 7.446079 8.129455 7.830380 7.639914 16 H 6.468061 7.878463 8.695692 8.280267 7.778097 17 H 5.716087 7.448521 8.100005 8.049543 7.375734 18 H 5.162791 7.635981 8.392169 7.873150 7.867435 19 H 5.442115 8.400832 9.023855 8.827215 8.609019 11 12 13 14 15 11 C 0.000000 12 S 1.751480 0.000000 13 S 1.752813 2.975257 0.000000 14 C 2.634423 2.713011 1.821876 0.000000 15 C 2.630420 1.824339 2.705845 1.516393 0.000000 16 H 3.563908 3.686378 2.387854 1.091092 2.166682 17 H 3.059406 3.039467 2.411990 1.090974 2.167395 18 H 3.051690 2.411525 3.030633 2.167093 1.091064 19 H 3.560540 2.387761 3.681214 2.168266 1.091084 16 17 18 19 16 H 0.000000 17 H 1.780379 0.000000 18 H 2.432884 3.068549 0.000000 19 H 2.646325 2.435273 1.780014 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002066 0.4935933 0.3760297 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0845100859 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0758686257 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51652275 A.U. after 11 cycles Convg = 0.6982D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10901996D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005215 0.000003503 0.000023757 2 8 -0.000002877 -0.000015081 0.000053283 3 7 -0.000002246 0.000008228 -0.000009763 4 6 0.000000711 0.000000632 0.000010436 5 6 -0.000001153 0.000001662 0.000066648 6 8 0.000008123 -0.000024450 0.000115713 7 6 0.000374916 -0.000154598 0.000050641 8 1 -0.000407040 -0.000555553 -0.000143975 9 1 0.000066490 0.000460693 -0.000578251 10 1 -0.000029117 0.000271799 0.000607924 11 6 -0.000002521 -0.000000731 -0.000004603 12 16 -0.000001094 -0.000009520 0.000050454 13 16 -0.000000489 0.000012927 -0.000085075 14 6 -0.000004096 0.000021560 -0.000057855 15 6 -0.000000312 -0.000021535 0.000007901 16 1 0.000000481 0.000003295 -0.000094933 17 1 -0.000003527 0.000069674 -0.000043832 18 1 0.000008892 -0.000069038 -0.000007582 19 1 0.000000075 -0.000003464 0.000039112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000607924 RMS 0.000173536 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= -0.0000047115 Current lowest Hessian eigenvalue = 0.0003944721 Pt 61 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597175 -0.063863 -0.000525 2 8 0 2.533446 1.297202 0.118454 3 7 0 1.479916 -0.675614 -0.098519 4 6 0 0.511699 0.334338 -0.034309 5 6 0 1.179649 1.627245 0.085180 6 8 0 0.783689 2.752575 0.142210 7 6 0 3.953021 -0.662085 0.020314 8 1 0 4.657831 -0.023212 -0.513135 9 1 0 4.299988 -0.761334 1.052627 10 1 0 3.918374 -1.650018 -0.435534 11 6 0 -0.824088 0.126627 -0.043615 12 16 0 -1.995285 1.427985 0.005640 13 16 0 -1.475582 -1.499958 -0.089290 14 6 0 -3.191005 -0.972708 -0.403217 15 6 0 -3.419531 0.334956 0.329709 16 1 0 -3.848624 -1.758426 -0.028178 17 1 0 -3.340531 -0.858389 -1.477822 18 1 0 -3.509173 0.177532 1.405619 19 1 0 -4.310968 0.847145 -0.035610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367741 0.000000 3 N 1.277541 2.247000 0.000000 4 C 2.123421 2.244528 1.400561 0.000000 5 C 2.208296 1.393844 2.329607 1.460152 0.000000 6 O 3.352823 2.276032 3.506446 2.439878 1.194321 7 C 1.482100 2.421494 2.475996 3.583091 3.596781 8 H 2.123847 2.579809 3.270578 4.188977 3.896119 9 H 2.120181 2.868959 3.047178 4.090607 4.046947 10 H 2.109665 3.303186 2.647474 3.962838 4.302582 11 C 3.426833 3.559430 2.440294 1.351871 2.506672 12 S 4.828700 4.532023 4.063619 2.735439 3.182175 13 S 4.319444 4.892807 3.068321 2.704986 4.106104 14 C 5.872920 6.180127 4.690267 3.943917 5.108905 15 C 6.038946 6.033944 5.020878 3.948047 4.783541 16 H 6.664881 7.077371 5.437900 4.836539 6.062932 17 H 6.170092 6.457420 5.017229 4.283223 5.390119 18 H 6.270805 6.278829 5.280274 4.273802 5.082349 19 H 6.968042 6.860924 5.988078 4.849854 5.547073 6 7 8 9 10 6 O 0.000000 7 C 4.660410 0.000000 8 H 4.810764 1.090635 0.000000 9 H 5.053788 1.093575 1.767622 0.000000 10 H 5.435334 1.088582 1.788663 1.774827 0.000000 11 C 3.084652 4.842202 5.504029 5.314732 5.079470 12 S 3.081539 6.304836 6.829279 6.746834 6.681325 13 S 4.820989 5.493976 6.322909 5.933527 5.407140 14 C 5.474798 7.163307 7.906823 7.634077 7.141643 15 C 4.852535 7.446096 8.129111 7.830418 7.640064 16 H 6.468113 7.878450 8.695167 8.280230 7.778428 17 H 5.716008 7.448412 8.099502 8.049231 7.375957 18 H 5.162916 7.635991 8.391773 7.873313 7.867543 19 H 5.442225 8.400858 9.023575 8.827232 8.609171 11 12 13 14 15 11 C 0.000000 12 S 1.751474 0.000000 13 S 1.752801 2.975224 0.000000 14 C 2.634416 2.712976 1.821872 0.000000 15 C 2.630418 1.824338 2.705810 1.516374 0.000000 16 H 3.563914 3.686357 2.387859 1.091086 2.166668 17 H 3.059362 3.039384 2.411984 1.090965 2.167367 18 H 3.051647 2.411520 3.030548 2.167065 1.091054 19 H 3.560554 2.387774 3.681194 2.168252 1.091079 16 17 18 19 16 H 0.000000 17 H 1.780364 0.000000 18 H 2.432886 3.068518 0.000000 19 H 2.646283 2.435275 1.779999 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002466 0.4935922 0.3760300 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0955022670 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0868616577 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51652406 A.U. after 9 cycles Convg = 0.4656D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10904135D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001455 -0.000005711 0.000012211 2 8 0.000000466 -0.000008812 0.000058912 3 7 -0.000002299 -0.000001129 -0.000015234 4 6 -0.000000783 -0.000000816 0.000014831 5 6 0.000001402 -0.000006170 0.000068525 6 8 0.000002392 -0.000008010 0.000113752 7 6 -0.000003936 -0.000000332 -0.000008013 8 1 -0.000102499 -0.000213942 -0.000406419 9 1 0.000206205 0.000429450 -0.000030925 10 1 -0.000099763 -0.000186847 0.000387409 11 6 -0.000000550 0.000000446 -0.000003786 12 16 -0.000000923 -0.000001676 0.000050019 13 16 -0.000000774 0.000002648 -0.000084178 14 6 -0.000001446 0.000017838 -0.000056738 15 6 0.000001285 -0.000017317 0.000006646 16 1 -0.000000555 0.000000111 -0.000092752 17 1 -0.000003948 0.000069556 -0.000050784 18 1 0.000008558 -0.000068932 -0.000000386 19 1 -0.000001377 -0.000000354 0.000036907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429450 RMS 0.000110980 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000051 Magnitude of corrector gradient = 0.0008254051 Magnitude of analytic gradient = 0.0008378836 Magnitude of difference = 0.0000148527 Angle between gradients (degrees)= 0.5550 Pt 61 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 5.82459 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597092 -0.064250 0.000230 2 8 0 2.533493 1.296601 0.122174 3 7 0 1.479810 -0.675674 -0.099462 4 6 0 0.511674 0.334278 -0.033324 5 6 0 1.179754 1.626840 0.089515 6 8 0 0.783860 2.752046 0.149337 7 6 0 3.952832 -0.662193 0.019755 8 1 0 4.651407 -0.036538 -0.538939 9 1 0 4.312909 -0.734185 1.050767 10 1 0 3.911872 -1.661800 -0.411097 11 6 0 -0.824107 0.126641 -0.043779 12 16 0 -1.995319 1.427871 0.008835 13 16 0 -1.475636 -1.499810 -0.094484 14 6 0 -3.191072 -0.971592 -0.406779 15 6 0 -3.419459 0.333874 0.330104 16 1 0 -3.848670 -1.758429 -0.034041 17 1 0 -3.340695 -0.854031 -1.481034 18 1 0 -3.508705 0.173215 1.405581 19 1 0 -4.311039 0.847136 -0.033359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367783 0.000000 3 N 1.277536 2.247052 0.000000 4 C 2.123422 2.244549 1.400595 0.000000 5 C 2.208303 1.393819 2.329660 1.460184 0.000000 6 O 3.352844 2.276021 3.506496 2.439888 1.194320 7 C 1.481874 2.421134 2.475931 3.582924 3.596457 8 H 2.124073 2.588416 3.265068 4.186950 3.900533 9 H 2.120488 2.855293 3.058251 4.094662 4.039196 10 H 2.109503 3.307030 2.642818 3.960857 4.304676 11 C 3.426803 3.559469 2.440255 1.351862 2.506755 12 S 4.828740 4.532131 4.063637 2.735458 3.182324 13 S 4.319365 4.892849 3.068205 2.704999 4.106201 14 C 5.872969 6.180221 4.690325 3.943994 5.109039 15 C 6.038726 6.033881 5.020613 3.947897 4.783556 16 H 6.664777 7.077401 5.437769 4.836529 6.063032 17 H 6.170511 6.457676 5.017750 4.283537 5.390344 18 H 6.269940 6.278318 5.279304 4.273152 5.081998 19 H 6.968072 6.861037 5.988093 4.849906 5.547238 6 7 8 9 10 6 O 0.000000 7 C 4.660065 0.000000 8 H 4.817452 1.091600 0.000000 9 H 5.041881 1.094451 1.768744 0.000000 10 H 5.438803 1.089277 1.790176 1.777174 0.000000 11 C 3.084737 4.842050 5.500279 5.322404 5.075721 12 S 3.081723 6.304680 6.828142 6.749359 6.679619 13 S 4.821105 5.493898 6.315011 5.950213 5.399233 14 C 5.474928 7.163311 7.899131 7.647910 7.136401 15 C 4.852642 7.445747 8.125967 7.838981 7.634167 16 H 6.468257 7.878328 8.687413 8.296822 7.770297 17 H 5.716105 7.448806 8.088853 8.062384 7.375431 18 H 5.162813 7.634982 8.391221 7.882063 7.857007 19 H 5.442432 8.400742 9.020086 8.834500 8.605447 11 12 13 14 15 11 C 0.000000 12 S 1.751486 0.000000 13 S 1.752828 2.975242 0.000000 14 C 2.634466 2.712929 1.821885 0.000000 15 C 2.630321 1.824341 2.705758 1.516377 0.000000 16 H 3.563926 3.686361 2.387850 1.091092 2.166692 17 H 3.059516 3.039215 2.412052 1.090977 2.167382 18 H 3.051210 2.411513 3.030277 2.167054 1.091067 19 H 3.560607 2.387801 3.681224 2.168304 1.091081 16 17 18 19 16 H 0.000000 17 H 1.780382 0.000000 18 H 2.432969 3.068551 0.000000 19 H 2.646272 2.435426 1.780017 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002807 0.4935886 0.3760336 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0892198231 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0805776622 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51660446 A.U. after 11 cycles Convg = 0.6598D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10858254D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004963 0.000004195 0.000025423 2 8 -0.000004192 -0.000012078 0.000048535 3 7 -0.000003249 0.000004586 -0.000001722 4 6 0.000000586 -0.000001483 0.000015161 5 6 -0.000001173 -0.000000046 0.000063344 6 8 0.000005482 -0.000020706 0.000107172 7 6 0.000385466 -0.000152653 0.000049885 8 1 -0.000412708 -0.000554076 -0.000101729 9 1 0.000048310 0.000424356 -0.000601780 10 1 -0.000015294 0.000303383 0.000582729 11 6 -0.000001490 -0.000001032 -0.000000341 12 16 -0.000000375 -0.000007639 0.000050129 13 16 -0.000000169 0.000009525 -0.000077721 14 6 -0.000003299 0.000020307 -0.000055897 15 6 -0.000000263 -0.000019899 0.000006519 16 1 0.000000306 0.000004089 -0.000093011 17 1 0.000000001 0.000067364 -0.000043199 18 1 0.000006315 -0.000065877 -0.000007874 19 1 0.000000709 -0.000002317 0.000034376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601780 RMS 0.000172254 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= -0.0001249534 Current lowest Hessian eigenvalue = 0.0004882804 Pt 62 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597080 -0.064248 0.000358 2 8 0 2.533483 1.296607 0.122126 3 7 0 1.479797 -0.675686 -0.099194 4 6 0 0.511663 0.334269 -0.033164 5 6 0 1.179741 1.626832 0.089561 6 8 0 0.783845 2.752032 0.149368 7 6 0 3.952832 -0.662171 0.019750 8 1 0 4.651046 -0.037161 -0.538542 9 1 0 4.312968 -0.734317 1.049791 10 1 0 3.912261 -1.661071 -0.410835 11 6 0 -0.824116 0.126640 -0.043690 12 16 0 -1.995330 1.427861 0.008917 13 16 0 -1.475646 -1.499797 -0.094510 14 6 0 -3.191062 -0.971554 -0.406872 15 6 0 -3.419474 0.333846 0.330090 16 1 0 -3.848688 -1.758409 -0.034238 17 1 0 -3.340621 -0.853905 -1.481117 18 1 0 -3.508730 0.173108 1.405546 19 1 0 -4.311051 0.847124 -0.033344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367772 0.000000 3 N 1.277532 2.247038 0.000000 4 C 2.123418 2.244541 1.400590 0.000000 5 C 2.208294 1.393818 2.329646 1.460174 0.000000 6 O 3.352829 2.276013 3.506477 2.439873 1.194314 7 C 1.481875 2.421125 2.475931 3.582923 3.596449 8 H 2.123658 2.588337 3.264591 4.186628 3.900428 9 H 2.120041 2.855133 3.057852 4.094458 4.039082 10 H 2.109176 3.306499 2.642912 3.960818 4.304343 11 C 3.426800 3.559465 2.440251 1.351860 2.506746 12 S 4.828736 4.532129 4.063632 2.735457 3.182321 13 S 4.319363 4.892844 3.068196 2.704988 4.106187 14 C 5.872957 6.180195 4.690323 3.943983 5.109009 15 C 6.038718 6.033892 5.020587 3.947884 4.783559 16 H 6.664780 7.077406 5.437762 4.836524 6.063025 17 H 6.170463 6.457569 5.017759 4.283506 5.390247 18 H 6.269913 6.278356 5.279213 4.273104 5.082016 19 H 6.968071 6.861039 5.988089 4.849907 5.547238 6 7 8 9 10 6 O 0.000000 7 C 4.660050 0.000000 8 H 4.817474 1.090793 0.000000 9 H 5.041835 1.093566 1.767237 0.000000 10 H 5.438409 1.088508 1.788629 1.775631 0.000000 11 C 3.084720 4.842054 5.499918 5.322272 5.075822 12 S 3.081715 6.304680 6.827906 6.749300 6.679620 13 S 4.821081 5.493910 6.314492 5.950078 5.399594 14 C 5.474886 7.163306 7.898675 7.647784 7.136711 15 C 4.852646 7.445754 8.125604 7.838979 7.634330 16 H 6.468241 7.878348 8.686914 8.296776 7.770690 17 H 5.715985 7.448747 8.088402 8.062085 7.375725 18 H 5.162851 7.634987 8.390806 7.882191 7.857134 19 H 5.442428 8.400748 9.019776 8.834469 8.605603 11 12 13 14 15 11 C 0.000000 12 S 1.751481 0.000000 13 S 1.752817 2.975222 0.000000 14 C 2.634457 2.712904 1.821884 0.000000 15 C 2.630309 1.824337 2.705734 1.516362 0.000000 16 H 3.563921 3.686341 2.387853 1.091086 2.166677 17 H 3.059487 3.039156 2.412050 1.090968 2.167359 18 H 3.051163 2.411505 3.030216 2.167030 1.091058 19 H 3.560607 2.387804 3.681209 2.168292 1.091077 16 17 18 19 16 H 0.000000 17 H 1.780370 0.000000 18 H 2.432962 3.068524 0.000000 19 H 2.646239 2.435423 1.780006 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5003239 0.4935903 0.3760356 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.1015012210 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0928599286 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51660581 A.U. after 9 cycles Convg = 0.4646D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10860473D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001251 -0.000005117 0.000014164 2 8 0.000000241 -0.000007663 0.000053587 3 7 -0.000002261 -0.000001830 -0.000007455 4 6 -0.000001049 -0.000001580 0.000019230 5 6 0.000000905 -0.000005990 0.000065061 6 8 0.000001630 -0.000007960 0.000105364 7 6 -0.000002827 0.000000688 -0.000007831 8 1 -0.000105131 -0.000212622 -0.000382422 9 1 0.000199253 0.000407386 -0.000044461 10 1 -0.000089655 -0.000168570 0.000370151 11 6 -0.000000676 -0.000000152 0.000000502 12 16 -0.000000848 -0.000002036 0.000049309 13 16 -0.000001079 0.000002627 -0.000076333 14 6 -0.000000935 0.000017425 -0.000054825 15 6 0.000000512 -0.000016535 0.000005397 16 1 -0.000001211 0.000000817 -0.000091331 17 1 -0.000000108 0.000067141 -0.000049072 18 1 0.000005722 -0.000065837 -0.000001904 19 1 -0.000001231 -0.000000193 0.000032868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407386 RMS 0.000105574 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000041 Magnitude of corrector gradient = 0.0007846745 Magnitude of analytic gradient = 0.0007970664 Magnitude of difference = 0.0000205261 Angle between gradients (degrees)= 1.1855 Pt 62 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 5.92451 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.596992 -0.064649 0.001296 2 8 0 2.533521 1.296013 0.125717 3 7 0 1.479683 -0.675793 -0.099660 4 6 0 0.511626 0.334162 -0.031850 5 6 0 1.179827 1.626401 0.093916 6 8 0 0.783983 2.751474 0.156371 7 6 0 3.952670 -0.662257 0.019127 8 1 0 4.644189 -0.051052 -0.564097 9 1 0 4.326085 -0.707279 1.046882 10 1 0 3.906124 -1.672132 -0.386229 11 6 0 -0.824147 0.126623 -0.043590 12 16 0 -1.995362 1.427729 0.012238 13 16 0 -1.475736 -1.499656 -0.099467 14 6 0 -3.191096 -0.970404 -0.410500 15 6 0 -3.419455 0.332765 0.330417 16 1 0 -3.848793 -1.758370 -0.040329 17 1 0 -3.340545 -0.849464 -1.484409 18 1 0 -3.508442 0.168760 1.405415 19 1 0 -4.311126 0.847130 -0.031250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367812 0.000000 3 N 1.277524 2.247084 0.000000 4 C 2.123417 2.244558 1.400622 0.000000 5 C 2.208299 1.393792 2.329696 1.460202 0.000000 6 O 3.352850 2.276003 3.506524 2.439878 1.194313 7 C 1.481660 2.420778 2.475876 3.582769 3.596138 8 H 2.123881 2.597181 3.258850 4.184466 3.904950 9 H 2.120374 2.841656 3.068803 4.098580 4.031519 10 H 2.109029 3.309987 2.638642 3.958966 4.306223 11 C 3.426776 3.559504 2.440215 1.351851 2.506821 12 S 4.828771 4.532219 4.063652 2.735475 3.182447 13 S 4.319318 4.892914 3.068102 2.705008 4.106293 14 C 5.872983 6.180244 4.690372 3.944036 5.109090 15 C 6.038534 6.033877 5.020329 3.947738 4.783599 16 H 6.664725 7.077482 5.437660 4.836529 6.063144 17 H 6.170705 6.457572 5.018196 4.283705 5.390249 18 H 6.269159 6.278028 5.278249 4.272474 5.081792 19 H 6.968106 6.861146 5.988109 4.849957 5.547386 6 7 8 9 10 6 O 0.000000 7 C 4.659718 0.000000 8 H 4.824357 1.091751 0.000000 9 H 5.030156 1.094416 1.768355 0.000000 10 H 5.441550 1.089186 1.790050 1.777952 0.000000 11 C 3.084787 4.841926 5.495926 5.330048 5.072316 12 S 3.081856 6.304536 6.826610 6.751995 6.677983 13 S 4.821192 5.493896 6.306173 5.966833 5.392253 14 C 5.474941 7.163304 7.890532 7.661671 7.131868 15 C 4.852766 7.445482 8.122181 7.847827 7.628715 16 H 6.468385 7.878313 8.678710 8.313570 7.763106 17 H 5.715825 7.448937 8.077154 8.074953 7.375432 18 H 5.162891 7.634172 8.390035 7.891502 7.846952 19 H 5.442598 8.400662 9.016004 8.841944 8.602087 11 12 13 14 15 11 C 0.000000 12 S 1.751496 0.000000 13 S 1.752847 2.975243 0.000000 14 C 2.634490 2.712845 1.821897 0.000000 15 C 2.630209 1.824342 2.705662 1.516363 0.000000 16 H 3.563943 3.686352 2.387850 1.091092 2.166709 17 H 3.059569 3.038927 2.412121 1.090982 2.167368 18 H 3.050710 2.411505 3.029881 2.167015 1.091071 19 H 3.560661 2.387834 3.681236 2.168347 1.091079 16 17 18 19 16 H 0.000000 17 H 1.780391 0.000000 18 H 2.433073 3.068559 0.000000 19 H 2.646217 2.435597 1.780026 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5003699 0.4935846 0.3760383 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.0954675846 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0868248223 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51668184 A.U. after 11 cycles Convg = 0.6576D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10797785D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002860 0.000007523 0.000026613 2 8 -0.000004175 -0.000009530 0.000043161 3 7 -0.000004442 0.000002196 0.000005302 4 6 -0.000000075 -0.000003357 0.000019719 5 6 -0.000000773 -0.000000872 0.000059663 6 8 0.000004458 -0.000019180 0.000098129 7 6 0.000386955 -0.000138937 0.000046763 8 1 -0.000409099 -0.000536727 -0.000065449 9 1 0.000032075 0.000383128 -0.000602522 10 1 -0.000003481 0.000310170 0.000544322 11 6 -0.000001913 -0.000002128 0.000004061 12 16 -0.000001025 -0.000008628 0.000048907 13 16 0.000000017 0.000009924 -0.000069111 14 6 -0.000002603 0.000019866 -0.000053480 15 6 -0.000000893 -0.000018843 0.000005329 16 1 0.000000065 0.000005230 -0.000090927 17 1 0.000003997 0.000064193 -0.000040827 18 1 0.000003204 -0.000062049 -0.000009627 19 1 0.000000568 -0.000001980 0.000029976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602522 RMS 0.000166546 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= -0.0001250655 Current lowest Hessian eigenvalue = 0.0005499951 Pt 63 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.596985 -0.064642 0.001415 2 8 0 2.533510 1.296024 0.125677 3 7 0 1.479677 -0.675808 -0.099390 4 6 0 0.511618 0.334143 -0.031663 5 6 0 1.179809 1.626388 0.093991 6 8 0 0.783957 2.751453 0.156438 7 6 0 3.952678 -0.662227 0.019108 8 1 0 4.643836 -0.051620 -0.563672 9 1 0 4.326103 -0.707453 1.045921 10 1 0 3.906526 -1.671413 -0.386014 11 6 0 -0.824155 0.126613 -0.043485 12 16 0 -1.995369 1.427713 0.012352 13 16 0 -1.475748 -1.499646 -0.099520 14 6 0 -3.191083 -0.970355 -0.410621 15 6 0 -3.419467 0.332730 0.330406 16 1 0 -3.848814 -1.758344 -0.040580 17 1 0 -3.340460 -0.849300 -1.484519 18 1 0 -3.508469 0.168620 1.405378 19 1 0 -4.311134 0.847123 -0.031221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367802 0.000000 3 N 1.277522 2.247073 0.000000 4 C 2.123413 2.244553 1.400616 0.000000 5 C 2.208289 1.393790 2.329683 1.460194 0.000000 6 O 3.352834 2.275996 3.506507 2.439864 1.194307 7 C 1.481663 2.420773 2.475876 3.582768 3.596132 8 H 2.123462 2.597079 3.258385 4.184146 3.904832 9 H 2.119917 2.841506 3.068368 4.098342 4.031395 10 H 2.108723 3.309484 2.638746 3.958942 4.305912 11 C 3.426776 3.559501 2.440214 1.351849 2.506810 12 S 4.828764 4.532210 4.063647 2.735473 3.182435 13 S 4.319327 4.892917 3.068102 2.704997 4.106278 14 C 5.872974 6.180215 4.690376 3.944023 5.109052 15 C 6.038530 6.033887 5.020307 3.947724 4.783596 16 H 6.664737 7.077490 5.437661 4.836522 6.063132 17 H 6.170651 6.457450 5.018206 4.283670 5.390135 18 H 6.269138 6.278072 5.278161 4.272421 5.081809 19 H 6.968106 6.861143 5.988110 4.849957 5.547377 6 7 8 9 10 6 O 0.000000 7 C 4.659707 0.000000 8 H 4.824359 1.090950 0.000000 9 H 5.030110 1.093543 1.766879 0.000000 10 H 5.441180 1.088444 1.788552 1.776430 0.000000 11 C 3.084766 4.841933 5.495570 5.329881 5.072432 12 S 3.081834 6.304535 6.826366 6.751904 6.677997 13 S 4.821164 5.493920 6.305674 5.966665 5.392630 14 C 5.474884 7.163305 7.890086 7.661509 7.132191 15 C 4.852758 7.445494 8.121820 7.847790 7.628894 16 H 6.468358 7.878345 8.678228 8.313491 7.763516 17 H 5.715678 7.448876 8.076709 8.074617 7.375729 18 H 5.162925 7.634184 8.389621 7.891593 7.847098 19 H 5.442577 8.400671 9.015694 8.841878 8.602258 11 12 13 14 15 11 C 0.000000 12 S 1.751491 0.000000 13 S 1.752835 2.975223 0.000000 14 C 2.634479 2.712815 1.821897 0.000000 15 C 2.630195 1.824336 2.705639 1.516348 0.000000 16 H 3.563935 3.686329 2.387852 1.091086 2.166693 17 H 3.059538 3.038861 2.412119 1.090973 2.167346 18 H 3.050657 2.411495 3.029815 2.166991 1.091062 19 H 3.560662 2.387834 3.681223 2.168337 1.091075 16 17 18 19 16 H 0.000000 17 H 1.780378 0.000000 18 H 2.433067 3.068532 0.000000 19 H 2.646184 2.435598 1.780015 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004146 0.4935862 0.3760404 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.1077028582 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0990609462 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51668313 A.U. after 9 cycles Convg = 0.4794D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10800510D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000947 -0.000004562 0.000015557 2 8 0.000000152 -0.000006357 0.000047896 3 7 -0.000002235 -0.000002536 -0.000000508 4 6 -0.000001270 -0.000002313 0.000023093 5 6 0.000000541 -0.000005722 0.000061163 6 8 0.000000993 -0.000007694 0.000096629 7 6 -0.000002554 0.000000687 -0.000007745 8 1 -0.000106119 -0.000207702 -0.000355882 9 1 0.000190381 0.000381752 -0.000055190 10 1 -0.000078730 -0.000149590 0.000348865 11 6 -0.000000735 -0.000000751 0.000004717 12 16 -0.000000940 -0.000002520 0.000048219 13 16 -0.000001253 0.000002664 -0.000067589 14 6 -0.000000380 0.000016937 -0.000052331 15 6 -0.000000413 -0.000015684 0.000004112 16 1 -0.000001728 0.000001579 -0.000089128 17 1 0.000003900 0.000064050 -0.000046741 18 1 0.000002514 -0.000062092 -0.000003528 19 1 -0.000001176 -0.000000148 0.000028392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381752 RMS 0.000099287 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000103 Magnitude of corrector gradient = 0.0007376024 Magnitude of analytic gradient = 0.0007496029 Magnitude of difference = 0.0000269827 Angle between gradients (degrees)= 1.8623 Pt 63 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 6.02443 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.596894 -0.065053 0.002527 2 8 0 2.533543 1.295442 0.129129 3 7 0 1.479553 -0.675960 -0.099374 4 6 0 0.511569 0.333992 -0.030003 5 6 0 1.179880 1.625936 0.098368 6 8 0 0.784067 2.750873 0.163314 7 6 0 3.952544 -0.662290 0.018408 8 1 0 4.636536 -0.066033 -0.588969 9 1 0 4.339392 -0.680553 1.041977 10 1 0 3.900764 -1.681772 -0.361281 11 6 0 -0.824198 0.126568 -0.043095 12 16 0 -1.995407 1.427560 0.015812 13 16 0 -1.475867 -1.499511 -0.104187 14 6 0 -3.191070 -0.969177 -0.414308 15 6 0 -3.419512 0.331648 0.330655 16 1 0 -3.848971 -1.758267 -0.046905 17 1 0 -3.340100 -0.844788 -1.487887 18 1 0 -3.508401 0.164249 1.405141 19 1 0 -4.311217 0.847134 -0.029321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367840 0.000000 3 N 1.277514 2.247116 0.000000 4 C 2.123411 2.244568 1.400646 0.000000 5 C 2.208293 1.393763 2.329727 1.460218 0.000000 6 O 3.352854 2.275986 3.506549 2.439865 1.194307 7 C 1.481462 2.420441 2.475832 3.582629 3.595836 8 H 2.123678 2.606120 3.252423 4.181844 3.909433 9 H 2.120282 2.828240 3.079185 4.102520 4.024029 10 H 2.108605 3.312642 2.634866 3.957233 4.307601 11 C 3.426758 3.559543 2.440182 1.351839 2.506879 12 S 4.828799 4.532293 4.063669 2.735492 3.182548 13 S 4.319310 4.893011 3.068023 2.705021 4.106390 14 C 5.872966 6.180212 4.690403 3.944044 5.109076 15 C 6.038392 6.033935 5.020063 3.947591 4.783675 16 H 6.664728 7.077613 5.437583 4.836543 6.063273 17 H 6.170674 6.457166 5.018518 4.283725 5.389888 18 H 6.268535 6.277969 5.277235 4.271840 5.081748 19 H 6.968148 6.861255 5.988133 4.850008 5.547520 6 7 8 9 10 6 O 0.000000 7 C 4.659391 0.000000 8 H 4.831398 1.091913 0.000000 9 H 5.018672 1.094385 1.768026 0.000000 10 H 5.444019 1.089123 1.789920 1.778754 0.000000 11 C 3.084817 4.841832 5.491329 5.337741 5.069182 12 S 3.081946 6.304411 6.824899 6.754763 6.676450 13 S 4.821268 5.493961 6.296931 5.983445 5.385859 14 C 5.474865 7.163285 7.881472 7.675411 7.127743 15 C 4.852910 7.445309 8.118114 7.856915 7.623587 16 H 6.468507 7.878393 8.669563 8.330451 7.756487 17 H 5.715242 7.448818 8.064815 8.087137 7.375629 18 H 5.163143 7.633603 8.388654 7.901483 7.837332 19 H 5.442724 8.400618 9.011624 8.849550 8.598965 11 12 13 14 15 11 C 0.000000 12 S 1.751508 0.000000 13 S 1.752866 2.975242 0.000000 14 C 2.634491 2.712741 1.821909 0.000000 15 C 2.630095 1.824343 2.705547 1.516345 0.000000 16 H 3.563969 3.686343 2.387857 1.091092 2.166732 17 H 3.059530 3.038565 2.412188 1.090988 2.167348 18 H 3.050206 2.411502 3.029417 2.166968 1.091075 19 H 3.560717 2.387867 3.681244 2.168394 1.091076 16 17 18 19 16 H 0.000000 17 H 1.780400 0.000000 18 H 2.433207 3.068565 0.000000 19 H 2.646147 2.435792 1.780036 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004730 0.4935782 0.3760419 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.1018147982 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0931714811 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51675415 A.U. after 11 cycles Convg = 0.6679D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10717581D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 1.92D-10 1.67D-07 XBig12= 1.74D-01 1.47D-01. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 1.92D-10 1.67D-07 XBig12= 3.38D-02 5.54D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 1.92D-10 1.67D-07 XBig12= 5.67D-04 5.67D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 1.92D-10 1.67D-07 XBig12= 1.49D-05 6.39D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 1.92D-10 1.67D-07 XBig12= 1.97D-07 8.62D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 35 vectors produced by pass 5 Test12= 1.92D-10 1.67D-07 XBig12= 1.63D-09 6.85D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 6 Test12= 1.92D-10 1.67D-07 XBig12= 1.09D-11 2.94D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 308 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018142 0.000008587 0.000026407 2 8 0.000020658 -0.000015997 0.000037757 3 7 0.000001380 0.000001113 0.000011886 4 6 -0.000013951 -0.000008575 0.000023463 5 6 0.000001291 0.000000457 0.000055069 6 8 -0.000001917 -0.000000582 0.000088886 7 6 0.000403181 -0.000137868 0.000045080 8 1 -0.000406480 -0.000522951 -0.000022450 9 1 0.000012643 0.000340013 -0.000611698 10 1 0.000011112 0.000328723 0.000507379 11 6 -0.000013278 0.000004754 0.000008374 12 16 -0.000026308 -0.000030377 0.000049122 13 16 -0.000013057 0.000025888 -0.000058610 14 6 0.000002969 0.000020180 -0.000049404 15 6 -0.000016337 -0.000022432 0.000002633 16 1 -0.000001524 0.000006515 -0.000086924 17 1 0.000014133 0.000063339 -0.000034650 18 1 0.000008627 -0.000057989 -0.000016071 19 1 -0.000001285 -0.000002799 0.000023751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000611698 RMS 0.000163458 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= -0.0001234038 Current lowest Hessian eigenvalue = 0.0007858293 Pt 64 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.596937 -0.065047 0.002618 2 8 0 2.533640 1.295467 0.128902 3 7 0 1.479550 -0.675930 -0.099035 4 6 0 0.511549 0.334053 -0.029842 5 6 0 1.179939 1.626007 0.098238 6 8 0 0.784177 2.750969 0.163041 7 6 0 3.952602 -0.662318 0.018413 8 1 0 4.636205 -0.066694 -0.588575 9 1 0 4.339455 -0.680676 1.041052 10 1 0 3.901207 -1.681159 -0.360974 11 6 0 -0.824248 0.126652 -0.042954 12 16 0 -1.995608 1.427525 0.015745 13 16 0 -1.475911 -1.499422 -0.103907 14 6 0 -3.191076 -0.969198 -0.414275 15 6 0 -3.419657 0.331593 0.330629 16 1 0 -3.849004 -1.758297 -0.046965 17 1 0 -3.339929 -0.844787 -1.487860 18 1 0 -3.508453 0.164225 1.405108 19 1 0 -4.311378 0.847035 -0.029359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367827 0.000000 3 N 1.277523 2.247101 0.000000 4 C 2.123483 2.244631 1.400671 0.000000 5 C 2.208323 1.393809 2.329720 1.460238 0.000000 6 O 3.352877 2.276022 3.506546 2.439880 1.194306 7 C 1.481489 2.420451 2.475877 3.582727 3.595895 8 H 2.123235 2.605962 3.251967 4.181575 3.909313 9 H 2.119838 2.828096 3.078779 4.102360 4.023957 10 H 2.108349 3.312177 2.635056 3.957336 4.307380 11 C 3.426855 3.559645 2.440239 1.351865 2.506944 12 S 4.829018 4.532585 4.063793 2.735616 3.182813 13 S 4.319360 4.893067 3.068047 2.705016 4.106423 14 C 5.873021 6.180301 4.690429 3.944069 5.109161 15 C 6.038570 6.034194 5.020154 3.947699 4.783911 16 H 6.664812 7.077750 5.437621 4.836594 6.063404 17 H 6.170567 6.457044 5.018439 4.283616 5.389781 18 H 6.268599 6.278160 5.277166 4.271807 5.081903 19 H 6.968338 6.861516 5.988248 4.850131 5.547760 6 7 8 9 10 6 O 0.000000 7 C 4.659438 0.000000 8 H 4.831385 1.091108 0.000000 9 H 5.018675 1.093518 1.766555 0.000000 10 H 5.443733 1.088399 1.788440 1.777274 0.000000 11 C 3.084884 4.841956 5.491050 5.337666 5.069442 12 S 3.082273 6.304653 6.824869 6.754909 6.676695 13 S 4.821316 5.494039 6.296473 5.983291 5.386327 14 C 5.474995 7.163346 7.881067 7.675293 7.128128 15 C 4.853215 7.445505 8.117912 7.857049 7.623945 16 H 6.468690 7.878483 8.669120 8.330421 7.756953 17 H 5.715172 7.448702 8.064295 8.086735 7.375869 18 H 5.163395 7.633704 8.388298 7.901649 7.837573 19 H 5.443038 8.400821 9.011485 8.849666 8.599319 11 12 13 14 15 11 C 0.000000 12 S 1.751514 0.000000 13 S 1.752854 2.975133 0.000000 14 C 2.634509 2.712626 1.821882 0.000000 15 C 2.630155 1.824318 2.705474 1.516308 0.000000 16 H 3.564015 3.686255 2.387850 1.091085 2.166693 17 H 3.059428 3.038327 2.412143 1.090972 2.167286 18 H 3.050123 2.411422 3.029203 2.166918 1.091056 19 H 3.560788 2.387843 3.681207 2.168395 1.091071 16 17 18 19 16 H 0.000000 17 H 1.780404 0.000000 18 H 2.433225 3.068513 0.000000 19 H 2.646102 2.435816 1.780060 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5005274 0.4935491 0.3760270 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.1022402739 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.0935978988 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51675547 A.U. after 9 cycles Convg = 0.4953D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10721545D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020905 -0.000004099 0.000017861 2 8 -0.000024178 0.000002346 0.000041526 3 7 -0.000009653 -0.000002762 0.000008401 4 6 0.000012324 0.000003099 0.000026908 5 6 -0.000000857 -0.000005695 0.000057104 6 8 0.000008760 -0.000022262 0.000087062 7 6 -0.000013935 0.000004915 -0.000009867 8 1 -0.000102145 -0.000202622 -0.000326276 9 1 0.000176924 0.000350005 -0.000071415 10 1 -0.000067521 -0.000122992 0.000330676 11 6 0.000009396 -0.000006588 0.000008827 12 16 0.000022437 0.000020064 0.000044313 13 16 0.000011651 -0.000014227 -0.000057675 14 6 -0.000004569 0.000014025 -0.000050567 15 6 0.000011985 -0.000010581 0.000003940 16 1 -0.000000840 -0.000000039 -0.000088328 17 1 0.000003027 0.000057544 -0.000049120 18 1 -0.000009856 -0.000059115 0.000001163 19 1 -0.000002045 -0.000001016 0.000025466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350005 RMS 0.000092657 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000035 Magnitude of corrector gradient = 0.0006970348 Magnitude of analytic gradient = 0.0006995438 Magnitude of difference = 0.0000637590 Angle between gradients (degrees)= 5.2293 Pt 64 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 6.12432 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.596813 -0.065447 0.003914 2 8 0 2.533524 1.294909 0.132331 3 7 0 1.479455 -0.676212 -0.098568 4 6 0 0.511506 0.333702 -0.027781 5 6 0 1.179867 1.625412 0.102792 6 8 0 0.784017 2.750199 0.170020 7 6 0 3.952481 -0.662252 0.017613 8 1 0 4.628475 -0.081472 -0.613524 9 1 0 4.352831 -0.653967 1.036045 10 1 0 3.895837 -1.690674 -0.336227 11 6 0 -0.824252 0.126408 -0.042275 12 16 0 -1.995393 1.427346 0.019550 13 16 0 -1.476063 -1.499433 -0.108586 14 6 0 -3.191017 -0.967918 -0.418156 15 6 0 -3.419610 0.330559 0.330812 16 1 0 -3.849247 -1.758087 -0.053678 17 1 0 -3.339384 -0.840053 -1.491426 18 1 0 -3.508584 0.159764 1.404763 19 1 0 -4.311258 0.847213 -0.027618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367869 0.000000 3 N 1.277507 2.247152 0.000000 4 C 2.123400 2.244574 1.400665 0.000000 5 C 2.208284 1.393733 2.329758 1.460230 0.000000 6 O 3.352862 2.275976 3.506575 2.439845 1.194304 7 C 1.481283 2.420140 2.475793 3.582498 3.595560 8 H 2.123473 2.615252 3.245801 4.179102 3.914008 9 H 2.120200 2.815083 3.089357 4.106457 4.016743 10 H 2.108203 3.314988 2.631448 3.955621 4.308789 11 C 3.426752 3.559571 2.440171 1.351825 2.506901 12 S 4.828771 4.532256 4.063678 2.735478 3.182521 13 S 4.319408 4.893176 3.068042 2.705059 4.106495 14 C 5.872952 6.180112 4.690473 3.944019 5.108951 15 C 6.038296 6.034001 5.019840 3.947439 4.783704 16 H 6.664835 7.077793 5.437604 4.836571 6.063377 17 H 6.170452 6.456446 5.018775 4.283609 5.389219 18 H 6.268091 6.278113 5.276305 4.271248 5.081813 19 H 6.968169 6.861272 5.988173 4.850025 5.547527 6 7 8 9 10 6 O 0.000000 7 C 4.659100 0.000000 8 H 4.838611 1.092065 0.000000 9 H 5.007472 1.094327 1.767712 0.000000 10 H 5.446198 1.089065 1.789744 1.779532 0.000000 11 C 3.084782 4.841772 5.486508 5.345461 5.066305 12 S 3.081834 6.304255 6.822971 6.757594 6.674970 13 S 4.821302 5.494169 6.287365 6.000083 5.380121 14 C 5.474599 7.163302 7.872002 7.689142 7.124086 15 C 4.852936 7.445233 8.113766 7.866224 7.618798 16 H 6.468525 7.878636 8.660037 8.347494 7.750530 17 H 5.714258 7.448497 8.051890 8.098944 7.376074 18 H 5.163465 7.633308 8.387097 7.912013 7.828194 19 H 5.442632 8.400590 9.006917 8.857277 8.596076 11 12 13 14 15 11 C 0.000000 12 S 1.751523 0.000000 13 S 1.752887 2.975257 0.000000 14 C 2.634466 2.712635 1.821925 0.000000 15 C 2.629972 1.824341 2.705423 1.516327 0.000000 16 H 3.563993 3.686342 2.387869 1.091090 2.166763 17 H 3.059407 3.038167 2.412259 1.090996 2.167330 18 H 3.049700 2.411499 3.028911 2.166921 1.091081 19 H 3.560756 2.387888 3.681254 2.168446 1.091073 16 17 18 19 16 H 0.000000 17 H 1.780412 0.000000 18 H 2.433363 3.068579 0.000000 19 H 2.646077 2.436009 1.780053 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5005955 0.4935722 0.3760463 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.1096051017 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.1009613284 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51682102 A.U. after 11 cycles Convg = 0.7097D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10615150D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001221 0.000010620 0.000027333 2 8 -0.000004416 -0.000005938 0.000032742 3 7 -0.000004876 0.000000331 0.000017215 4 6 -0.000000654 -0.000005205 0.000026130 5 6 -0.000001032 0.000000115 0.000051064 6 8 0.000004349 -0.000016734 0.000079821 7 6 0.000386788 -0.000128793 0.000038730 8 1 -0.000396885 -0.000503984 0.000017781 9 1 -0.000003859 0.000294600 -0.000609698 10 1 0.000025855 0.000348880 0.000467588 11 6 -0.000002579 -0.000003505 0.000011604 12 16 -0.000002581 -0.000010444 0.000044792 13 16 0.000000091 0.000011274 -0.000049278 14 6 -0.000002224 0.000018221 -0.000046890 15 6 -0.000003263 -0.000017183 0.000002563 16 1 -0.000000832 0.000006932 -0.000084241 17 1 0.000011898 0.000055990 -0.000034387 18 1 -0.000003847 -0.000052773 -0.000013221 19 1 -0.000000712 -0.000002401 0.000020352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609698 RMS 0.000157506 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= -0.0000016678 Current lowest Hessian eigenvalue = 0.0006067224 Pt 65 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.596799 -0.065436 0.004030 2 8 0 2.533534 1.294934 0.132229 3 7 0 1.479426 -0.676204 -0.098240 4 6 0 0.511491 0.333726 -0.027556 5 6 0 1.179873 1.625441 0.102819 6 8 0 0.784047 2.750234 0.169985 7 6 0 3.952473 -0.662252 0.017572 8 1 0 4.628101 -0.082064 -0.613104 9 1 0 4.352849 -0.654199 1.035068 10 1 0 3.896250 -1.689996 -0.336068 11 6 0 -0.824268 0.126436 -0.042105 12 16 0 -1.995444 1.427342 0.019635 13 16 0 -1.476054 -1.499397 -0.108456 14 6 0 -3.190974 -0.967893 -0.418225 15 6 0 -3.419661 0.330526 0.330775 16 1 0 -3.849249 -1.758080 -0.053891 17 1 0 -3.339196 -0.839962 -1.491496 18 1 0 -3.508690 0.159679 1.404702 19 1 0 -4.311306 0.847164 -0.027675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367862 0.000000 3 N 1.277505 2.247142 0.000000 4 C 2.123403 2.244574 1.400662 0.000000 5 C 2.208280 1.393735 2.329748 1.460226 0.000000 6 O 3.352851 2.275968 3.506562 2.439840 1.194299 7 C 1.481291 2.420147 2.475797 3.582509 3.595569 8 H 2.123044 2.615121 3.245342 4.178783 3.913872 9 H 2.119763 2.814986 3.088921 4.106240 4.016668 10 H 2.107945 3.314530 2.631611 3.955658 4.308532 11 C 3.426754 3.559581 2.440161 1.351826 2.506911 12 S 4.828802 4.532312 4.063683 2.735497 3.182578 13 S 4.319378 4.893160 3.067998 2.705036 4.106482 14 C 5.872908 6.180080 4.690427 3.943993 5.108931 15 C 6.038322 6.034073 5.019821 3.947450 4.783772 16 H 6.664828 7.077814 5.437572 4.836568 6.063401 17 H 6.170294 6.456255 5.018675 4.283509 5.389066 18 H 6.268138 6.278253 5.276252 4.271242 5.081927 19 H 6.968196 6.861334 5.988172 4.850050 5.547593 6 7 8 9 10 6 O 0.000000 7 C 4.659100 0.000000 8 H 4.838584 1.091257 0.000000 9 H 5.007483 1.093465 1.766232 0.000000 10 H 5.445874 1.088338 1.788240 1.778025 0.000000 11 C 3.084798 4.841782 5.486150 5.345301 5.066471 12 S 3.081918 6.304294 6.822757 6.757569 6.675056 13 S 4.821302 5.494143 6.286828 5.999843 5.380500 14 C 5.474601 7.163252 7.871506 7.688936 7.124390 15 C 4.853040 7.445271 8.113421 7.866233 7.619038 16 H 6.468573 7.878630 8.659515 8.347382 7.750936 17 H 5.714119 7.448309 8.051323 8.098493 7.376262 18 H 5.163632 7.633391 8.386736 7.912195 7.828455 19 H 5.442735 8.400621 9.006619 8.857262 8.596293 11 12 13 14 15 11 C 0.000000 12 S 1.751519 0.000000 13 S 1.752872 2.975227 0.000000 14 C 2.634448 2.712594 1.821923 0.000000 15 C 2.629972 1.824337 2.705393 1.516308 0.000000 16 H 3.563993 3.686314 2.387875 1.091082 2.166746 17 H 3.059333 3.038067 2.412251 1.090985 2.167300 18 H 3.049668 2.411492 3.028827 2.166892 1.091070 19 H 3.560771 2.387899 3.681240 2.168434 1.091069 16 17 18 19 16 H 0.000000 17 H 1.780394 0.000000 18 H 2.433366 3.068546 0.000000 19 H 2.646031 2.436014 1.780037 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5006288 0.4935715 0.3760463 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.1199340751 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.1112911472 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51682232 A.U. after 9 cycles Convg = 0.4969D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10619239D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000941 -0.000004559 0.000017239 2 8 -0.000000131 -0.000005823 0.000036741 3 7 -0.000001905 -0.000003065 0.000012334 4 6 -0.000001081 -0.000003033 0.000028841 5 6 0.000000225 -0.000005627 0.000052540 6 8 0.000000150 -0.000006977 0.000078624 7 6 -0.000002058 0.000000996 -0.000009302 8 1 -0.000099033 -0.000187881 -0.000298499 9 1 0.000165339 0.000321393 -0.000072538 10 1 -0.000058165 -0.000110012 0.000301384 11 6 -0.000000923 -0.000001300 0.000012032 12 16 -0.000000930 -0.000002384 0.000044627 13 16 -0.000002042 0.000001388 -0.000048783 14 6 0.000001140 0.000014698 -0.000045723 15 6 -0.000002061 -0.000013042 0.000001168 16 1 -0.000003062 0.000002109 -0.000081556 17 1 0.000011200 0.000055858 -0.000041968 18 1 -0.000004313 -0.000052952 -0.000005422 19 1 -0.000001409 0.000000213 0.000018261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321393 RMS 0.000084824 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000025 Magnitude of corrector gradient = 0.0006279563 Magnitude of analytic gradient = 0.0006404042 Magnitude of difference = 0.0000150365 Angle between gradients (degrees)= 0.7621 Pt 65 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 6.22424 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.596714 -0.065838 0.005451 2 8 0 2.533552 1.294414 0.135282 3 7 0 1.479299 -0.676450 -0.097194 4 6 0 0.511421 0.333472 -0.025159 5 6 0 1.179900 1.624959 0.107160 6 8 0 0.784078 2.749626 0.176452 7 6 0 3.952407 -0.662244 0.016693 8 1 0 4.619952 -0.097487 -0.637848 9 1 0 4.366391 -0.627621 1.029064 10 1 0 3.891257 -1.698967 -0.311118 11 6 0 -0.824332 0.126310 -0.041059 12 16 0 -1.995484 1.427137 0.023355 13 16 0 -1.476229 -1.499302 -0.112359 14 6 0 -3.190849 -0.966691 -0.421960 15 6 0 -3.419845 0.329463 0.330842 16 1 0 -3.849515 -1.757926 -0.060600 17 1 0 -3.338192 -0.835407 -1.494965 18 1 0 -3.509134 0.155355 1.404237 19 1 0 -4.311392 0.847195 -0.026272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367893 0.000000 3 N 1.277498 2.247177 0.000000 4 C 2.123401 2.244585 1.400685 0.000000 5 C 2.208281 1.393708 2.329783 1.460244 0.000000 6 O 3.352869 2.275960 3.506596 2.439834 1.194300 7 C 1.481124 2.419861 2.475770 3.582399 3.595313 8 H 2.123282 2.624535 3.239013 4.176259 3.918649 9 H 2.120174 2.802208 3.099378 4.110459 4.009707 10 H 2.107882 3.317072 2.628469 3.954222 4.309861 11 C 3.426754 3.559627 2.440142 1.351816 2.506963 12 S 4.828828 4.532362 4.063708 2.735513 3.182644 13 S 4.319440 4.893313 3.067973 2.705072 4.106606 14 C 5.872828 6.179958 4.690415 3.943943 5.108823 15 C 6.038305 6.034261 5.019630 3.947355 4.783932 16 H 6.664938 7.078043 5.437571 4.836628 6.063586 17 H 6.169814 6.455325 5.018690 4.283239 5.388262 18 H 6.267927 6.278674 5.275477 4.270804 5.082242 19 H 6.968255 6.861440 5.988207 4.850098 5.547704 6 7 8 9 10 6 O 0.000000 7 C 4.658829 0.000000 8 H 4.845933 1.092241 0.000000 9 H 4.996570 1.094293 1.767465 0.000000 10 H 5.448143 1.089034 1.789549 1.780344 0.000000 11 C 3.084815 4.841735 5.481466 5.353240 5.063729 12 S 3.081945 6.304202 6.820972 6.760690 6.673688 13 S 4.821389 5.494307 6.277312 6.016550 5.374875 14 C 5.474410 7.163185 7.861980 7.702748 7.120727 15 C 4.853246 7.445285 8.109191 7.875849 7.614385 16 H 6.468725 7.878863 8.649979 8.364572 7.745049 17 H 5.713074 7.447680 8.038111 8.110148 7.376460 18 H 5.164239 7.633370 8.385468 7.923238 7.819638 19 H 5.442808 8.400633 9.001964 8.865255 8.593459 11 12 13 14 15 11 C 0.000000 12 S 1.751540 0.000000 13 S 1.752902 2.975245 0.000000 14 C 2.634415 2.712493 1.821936 0.000000 15 C 2.629880 1.824347 2.705263 1.516300 0.000000 16 H 3.564051 3.686340 2.387897 1.091088 2.166803 17 H 3.059123 3.037642 2.412315 1.091002 2.167293 18 H 3.049243 2.411514 3.028309 2.166862 1.091084 19 H 3.560826 2.387934 3.681251 2.168495 1.091070 16 17 18 19 16 H 0.000000 17 H 1.780420 0.000000 18 H 2.433568 3.068584 0.000000 19 H 2.645972 2.436253 1.780061 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5007093 0.4935591 0.3760455 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.1139741090 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.1053299084 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51688205 A.U. after 11 cycles Convg = 0.7344D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10488690D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000806 0.000011636 0.000026541 2 8 -0.000005219 -0.000004064 0.000027557 3 7 -0.000004549 -0.000001890 0.000021635 4 6 -0.000000267 -0.000006065 0.000028512 5 6 -0.000001059 -0.000001128 0.000046697 6 8 0.000001735 -0.000013941 0.000070374 7 6 0.000398882 -0.000127887 0.000038279 8 1 -0.000396161 -0.000490815 0.000068069 9 1 -0.000029475 0.000247064 -0.000623167 10 1 0.000038328 0.000381059 0.000429442 11 6 -0.000002594 -0.000003292 0.000014806 12 16 -0.000001118 -0.000007861 0.000043040 13 16 -0.000000200 0.000006130 -0.000040294 14 6 -0.000001098 0.000015721 -0.000043207 15 6 -0.000003475 -0.000014421 0.000000856 16 1 -0.000000587 0.000007219 -0.000078552 17 1 0.000014528 0.000050873 -0.000032261 18 1 -0.000006930 -0.000047339 -0.000012465 19 1 0.000000065 -0.000000999 0.000014138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623167 RMS 0.000156156 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= -0.0001249616 Current lowest Hessian eigenvalue = 0.0006432092 Pt 66 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.596711 -0.065823 0.005573 2 8 0 2.533538 1.294441 0.135219 3 7 0 1.479294 -0.676470 -0.096855 4 6 0 0.511410 0.333445 -0.024886 5 6 0 1.179876 1.624951 0.107252 6 8 0 0.784040 2.749612 0.176501 7 6 0 3.952422 -0.662209 0.016631 8 1 0 4.619591 -0.098008 -0.637390 9 1 0 4.366402 -0.627896 1.028060 10 1 0 3.891710 -1.698219 -0.311042 11 6 0 -0.824343 0.126290 -0.040860 12 16 0 -1.995491 1.427118 0.023513 13 16 0 -1.476245 -1.499304 -0.112282 14 6 0 -3.190816 -0.966646 -0.422078 15 6 0 -3.419884 0.329436 0.330797 16 1 0 -3.849546 -1.757894 -0.060888 17 1 0 -3.338006 -0.835259 -1.495083 18 1 0 -3.509262 0.155241 1.404163 19 1 0 -4.311402 0.847193 -0.026347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367887 0.000000 3 N 1.277498 2.247171 0.000000 4 C 2.123399 2.244582 1.400681 0.000000 5 C 2.208274 1.393708 2.329774 1.460238 0.000000 6 O 3.352859 2.275955 3.506585 2.439826 1.194297 7 C 1.481132 2.419870 2.475771 3.582403 3.595319 8 H 2.122848 2.624396 3.238558 4.175939 3.918510 9 H 2.119721 2.802131 3.098900 4.110211 4.009633 10 H 2.107602 3.316593 2.628611 3.954234 4.309579 11 C 3.426758 3.559627 2.440144 1.351815 2.506953 12 S 4.828821 4.532349 4.063706 2.735510 3.182626 13 S 4.319459 4.893325 3.067981 2.705065 4.106597 14 C 5.872804 6.179913 4.690406 3.943916 5.108768 15 C 6.038329 6.034296 5.019630 3.947354 4.783944 16 H 6.664964 7.078062 5.437583 4.836623 6.063579 17 H 6.169672 6.455117 5.018629 4.283147 5.388076 18 H 6.268000 6.278808 5.275461 4.270800 5.082326 19 H 6.968259 6.861438 5.988212 4.850098 5.547692 6 7 8 9 10 6 O 0.000000 7 C 4.658833 0.000000 8 H 4.845906 1.091413 0.000000 9 H 4.996602 1.093410 1.765958 0.000000 10 H 5.447799 1.088289 1.788013 1.778796 0.000000 11 C 3.084796 4.841747 5.481111 5.353057 5.063890 12 S 3.081914 6.304205 6.820712 6.760613 6.673739 13 S 4.821367 5.494339 6.276830 6.016332 5.375315 14 C 5.474336 7.163169 7.861511 7.702545 7.121074 15 C 4.853251 7.445331 8.108839 7.875844 7.614641 16 H 6.468700 7.878910 8.649500 8.364478 7.745526 17 H 5.712859 7.447520 8.037570 8.109695 7.376682 18 H 5.164335 7.633491 8.385125 7.923436 7.819950 19 H 5.442782 8.400650 9.001634 8.865210 8.593673 11 12 13 14 15 11 C 0.000000 12 S 1.751538 0.000000 13 S 1.752893 2.975231 0.000000 14 C 2.634394 2.712463 1.821936 0.000000 15 C 2.629873 1.824342 2.705244 1.516286 0.000000 16 H 3.564043 3.686317 2.387900 1.091080 2.166788 17 H 3.059059 3.037569 2.412312 1.090994 2.167270 18 H 3.049216 2.411507 3.028247 2.166840 1.091076 19 H 3.560828 2.387936 3.681243 2.168486 1.091067 16 17 18 19 16 H 0.000000 17 H 1.780405 0.000000 18 H 2.433567 3.068558 0.000000 19 H 2.645937 2.436254 1.780052 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5007487 0.4935603 0.3760468 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.1253479183 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.1167045927 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51688339 A.U. after 9 cycles Convg = 0.5198D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10494122D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000420 -0.000003542 0.000017257 2 8 -0.000000369 -0.000004413 0.000031398 3 7 -0.000001460 -0.000003341 0.000016256 4 6 -0.000001201 -0.000003645 0.000030616 5 6 -0.000000104 -0.000005286 0.000047913 6 8 -0.000000693 -0.000006453 0.000069475 7 6 -0.000001599 0.000002324 -0.000008575 8 1 -0.000095722 -0.000175639 -0.000267201 9 1 0.000152310 0.000289170 -0.000076386 10 1 -0.000048279 -0.000093765 0.000271510 11 6 -0.000001020 -0.000002033 0.000015081 12 16 -0.000000783 -0.000002797 0.000042516 13 16 -0.000002113 0.000001067 -0.000039321 14 6 0.000001643 0.000013467 -0.000041809 15 6 -0.000002760 -0.000011647 -0.000000160 16 1 -0.000003166 0.000002746 -0.000076327 17 1 0.000014356 0.000050638 -0.000038260 18 1 -0.000007566 -0.000047403 -0.000006819 19 1 -0.000001053 0.000000552 0.000012835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289170 RMS 0.000076890 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000106 Magnitude of corrector gradient = 0.0005683355 Magnitude of analytic gradient = 0.0005805092 Magnitude of difference = 0.0000211778 Angle between gradients (degrees)= 1.7287 Pt 66 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 6.32416 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.596631 -0.066221 0.007159 2 8 0 2.533542 1.293947 0.138159 3 7 0 1.479173 -0.676766 -0.095328 4 6 0 0.511332 0.333129 -0.022105 5 6 0 1.179875 1.624444 0.111657 6 8 0 0.784018 2.748976 0.182896 7 6 0 3.952393 -0.662161 0.015635 8 1 0 4.611000 -0.113895 -0.661819 9 1 0 4.380089 -0.601569 1.020972 10 1 0 3.887152 -1.706442 -0.286113 11 6 0 -0.824416 0.126113 -0.039464 12 16 0 -1.995520 1.426885 0.027405 13 16 0 -1.476452 -1.499239 -0.115780 14 6 0 -3.190629 -0.965429 -0.425853 15 6 0 -3.420152 0.328393 0.330743 16 1 0 -3.849871 -1.757691 -0.067815 17 1 0 -3.336648 -0.830687 -1.498621 18 1 0 -3.510040 0.150958 1.403550 19 1 0 -4.311478 0.847255 -0.025278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367917 0.000000 3 N 1.277490 2.247202 0.000000 4 C 2.123396 2.244591 1.400702 0.000000 5 C 2.208272 1.393681 2.329804 1.460252 0.000000 6 O 3.352876 2.275949 3.506615 2.439815 1.194298 7 C 1.480981 2.419609 2.475751 3.582307 3.595085 8 H 2.123084 2.633973 3.232039 4.173289 3.923354 9 H 2.120174 2.789637 3.109195 4.114481 4.002919 10 H 2.107552 3.318825 2.625832 3.952937 4.310727 11 C 3.426766 3.559672 2.440134 1.351806 2.506993 12 S 4.828833 4.532367 4.063730 2.735519 3.182650 13 S 4.319568 4.893509 3.067997 2.705112 4.106726 14 C 5.872687 6.179727 4.690375 3.943828 5.108587 15 C 6.038387 6.034556 5.019489 3.947289 4.784140 16 H 6.665139 7.078339 5.437634 4.836704 6.063777 17 H 6.168921 6.453856 5.018472 4.282700 5.386989 18 H 6.268055 6.279532 5.274847 4.270493 5.082858 19 H 6.968318 6.861526 5.988254 4.850137 5.547768 6 7 8 9 10 6 O 0.000000 7 C 4.658586 0.000000 8 H 4.853386 1.092384 0.000000 9 H 4.986005 1.094211 1.767182 0.000000 10 H 5.449784 1.088959 1.789222 1.781068 0.000000 11 C 3.084787 4.841726 5.476191 5.361055 5.061419 12 S 3.081872 6.304120 6.818735 6.763889 6.672470 13 S 4.821438 5.494573 6.266930 6.033001 5.370307 14 C 5.474047 7.163075 7.851509 7.716312 7.117837 15 C 4.853466 7.445463 8.104333 7.885748 7.610372 16 H 6.468835 7.879243 8.639516 8.381785 7.740271 17 H 5.711513 7.446576 8.023662 8.120892 7.377019 18 H 5.165136 7.633831 8.383745 7.935162 7.811744 19 H 5.442790 8.400688 8.996644 8.873391 8.591096 11 12 13 14 15 11 C 0.000000 12 S 1.751561 0.000000 13 S 1.752925 2.975253 0.000000 14 C 2.634336 2.712359 1.821949 0.000000 15 C 2.629795 1.824356 2.705104 1.516276 0.000000 16 H 3.564113 3.686354 2.387931 1.091087 2.166853 17 H 3.058745 3.037106 2.412372 1.091012 2.167259 18 H 3.048850 2.411541 3.027704 2.166809 1.091090 19 H 3.560877 2.387971 3.681248 2.168545 1.091068 16 17 18 19 16 H 0.000000 17 H 1.780433 0.000000 18 H 2.433792 3.068597 0.000000 19 H 2.645871 2.436498 1.780078 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5008406 0.4935459 0.3760449 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.1194423879 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.1107978997 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51693705 A.U. after 11 cycles Convg = 0.7809D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10337481D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002104 0.000014530 0.000025617 2 8 -0.000005657 -0.000002093 0.000022985 3 7 -0.000004640 -0.000003124 0.000024756 4 6 -0.000000126 -0.000007385 0.000030208 5 6 -0.000001017 -0.000001032 0.000041916 6 8 0.000000824 -0.000012276 0.000061039 7 6 0.000399024 -0.000111373 0.000034732 8 1 -0.000384723 -0.000462400 0.000105750 9 1 -0.000050682 0.000199567 -0.000608938 10 1 0.000047265 0.000379435 0.000380062 11 6 -0.000002566 -0.000004406 0.000017582 12 16 -0.000002522 -0.000008922 0.000040338 13 16 -0.000000236 0.000006638 -0.000030953 14 6 -0.000001084 0.000014305 -0.000038992 15 6 -0.000003806 -0.000013048 -0.000000187 16 1 -0.000000084 0.000008352 -0.000072724 17 1 0.000017601 0.000044998 -0.000027692 18 1 -0.000009807 -0.000041301 -0.000014333 19 1 0.000000132 -0.000000465 0.000008833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608938 RMS 0.000149495 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= -0.0001241455 Current lowest Hessian eigenvalue = 0.0006519808 Pt 67 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.596636 -0.066198 0.007280 2 8 0 2.533527 1.293980 0.138101 3 7 0 1.479179 -0.676792 -0.094942 4 6 0 0.511323 0.333085 -0.021754 5 6 0 1.179844 1.624427 0.111800 6 8 0 0.783964 2.748950 0.182992 7 6 0 3.952421 -0.662114 0.015537 8 1 0 4.610653 -0.114338 -0.661356 9 1 0 4.380070 -0.601911 1.019971 10 1 0 3.887611 -1.705697 -0.286141 11 6 0 -0.824424 0.126077 -0.039198 12 16 0 -1.995524 1.426855 0.027635 13 16 0 -1.476478 -1.499248 -0.115684 14 6 0 -3.190586 -0.965368 -0.426015 15 6 0 -3.420203 0.328358 0.330687 16 1 0 -3.849915 -1.757649 -0.068206 17 1 0 -3.336397 -0.830485 -1.498784 18 1 0 -3.510218 0.150802 1.403455 19 1 0 -4.311482 0.847264 -0.025378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367911 0.000000 3 N 1.277491 2.247198 0.000000 4 C 2.123394 2.244590 1.400698 0.000000 5 C 2.208266 1.393681 2.329796 1.460247 0.000000 6 O 3.352867 2.275945 3.506605 2.439808 1.194296 7 C 1.480991 2.419624 2.475751 3.582313 3.595096 8 H 2.122653 2.633807 3.231611 4.172983 3.923203 9 H 2.119709 2.789591 3.108666 4.114196 4.002849 10 H 2.107289 3.318371 2.625975 3.952955 4.310462 11 C 3.426775 3.559673 2.440143 1.351805 2.506979 12 S 4.828826 4.532346 4.063732 2.735517 3.182621 13 S 4.319608 4.893534 3.068024 2.705109 4.106719 14 C 5.872664 6.179672 4.690372 3.943796 5.108516 15 C 6.038429 6.034602 5.019506 3.947294 4.784155 16 H 6.665188 7.078371 5.437667 4.836705 6.063771 17 H 6.168731 6.453585 5.018383 4.282576 5.386743 18 H 6.268179 6.279716 5.274864 4.270508 5.082974 19 H 6.968327 6.861519 5.988268 4.850138 5.547744 6 7 8 9 10 6 O 0.000000 7 C 4.658596 0.000000 8 H 4.853338 1.091564 0.000000 9 H 4.986059 1.093342 1.765718 0.000000 10 H 5.449458 1.088244 1.787736 1.779547 0.000000 11 C 3.084760 4.841744 5.475851 5.360836 5.061586 12 S 3.081821 6.304124 6.818472 6.763787 6.672527 13 S 4.821410 5.494629 6.266490 6.032750 5.370765 14 C 5.473947 7.163063 7.851049 7.716074 7.118182 15 C 4.853463 7.445532 8.103998 7.885732 7.610651 16 H 6.468800 7.879318 8.639069 8.381677 7.740769 17 H 5.711226 7.446367 8.023076 8.120359 7.377180 18 H 5.165259 7.634011 8.383454 7.935381 7.812119 19 H 5.442738 8.400713 8.996313 8.873327 8.591317 11 12 13 14 15 11 C 0.000000 12 S 1.751561 0.000000 13 S 1.752914 2.975237 0.000000 14 C 2.634312 2.712324 1.821950 0.000000 15 C 2.629791 1.824349 2.705081 1.516262 0.000000 16 H 3.564107 3.686329 2.387935 1.091078 2.166839 17 H 3.058661 3.037018 2.412367 1.091004 2.167235 18 H 3.048827 2.411533 3.027631 2.166785 1.091081 19 H 3.560881 2.387970 3.681240 2.168537 1.091065 16 17 18 19 16 H 0.000000 17 H 1.780418 0.000000 18 H 2.433796 3.068571 0.000000 19 H 2.645836 2.436505 1.780069 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5008839 0.4935462 0.3760458 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.1305866415 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.1219430144 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51693831 A.U. after 9 cycles Convg = 0.5707D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10345699D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000241 -0.000002601 0.000016712 2 8 -0.000000581 -0.000003143 0.000026347 3 7 -0.000001037 -0.000003480 0.000018749 4 6 -0.000001249 -0.000004104 0.000031369 5 6 -0.000000211 -0.000004780 0.000043126 6 8 -0.000001181 -0.000005710 0.000060617 7 6 -0.000002728 0.000003355 -0.000007990 8 1 -0.000090602 -0.000160602 -0.000236141 9 1 0.000138685 0.000255811 -0.000075558 10 1 -0.000038770 -0.000079208 0.000239054 11 6 -0.000000982 -0.000002529 0.000017535 12 16 -0.000001013 -0.000003146 0.000039848 13 16 -0.000001928 0.000000797 -0.000029877 14 6 0.000001946 0.000011951 -0.000037568 15 6 -0.000003388 -0.000010270 -0.000001384 16 1 -0.000002847 0.000003507 -0.000070277 17 1 0.000017114 0.000044810 -0.000033811 18 1 -0.000010629 -0.000041421 -0.000008252 19 1 -0.000000838 0.000000765 0.000007500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255811 RMS 0.000068562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000236 Magnitude of corrector gradient = 0.0005061070 Magnitude of analytic gradient = 0.0005176353 Magnitude of difference = 0.0000288068 Angle between gradients (degrees)= 2.9555 Pt 67 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 6.42406 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.596565 -0.066585 0.009027 2 8 0 2.533524 1.293519 0.140939 3 7 0 1.479064 -0.677127 -0.092940 4 6 0 0.511238 0.332718 -0.018580 5 6 0 1.179821 1.623905 0.116278 6 8 0 0.783899 2.748298 0.189324 7 6 0 3.952429 -0.662026 0.014406 8 1 0 4.601610 -0.130648 -0.685482 9 1 0 4.393878 -0.575871 1.011821 10 1 0 3.883481 -1.713198 -0.261298 11 6 0 -0.824504 0.125857 -0.037428 12 16 0 -1.995554 1.426594 0.031699 13 16 0 -1.476704 -1.499209 -0.118708 14 6 0 -3.190318 -0.964151 -0.429809 15 6 0 -3.420569 0.327337 0.330490 16 1 0 -3.850283 -1.757406 -0.075325 17 1 0 -3.334642 -0.825942 -1.502375 18 1 0 -3.511384 0.146591 1.402670 19 1 0 -4.311551 0.847343 -0.024709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367939 0.000000 3 N 1.277485 2.247227 0.000000 4 C 2.123392 2.244599 1.400716 0.000000 5 C 2.208263 1.393655 2.329821 1.460258 0.000000 6 O 3.352884 2.275941 3.506631 2.439794 1.194299 7 C 1.480860 2.419393 2.475739 3.582234 3.594888 8 H 2.122887 2.643521 3.224909 4.170205 3.928093 9 H 2.120213 2.777404 3.118796 4.118514 3.996395 10 H 2.107264 3.320320 2.623549 3.951798 4.311450 11 C 3.426793 3.559719 2.440142 1.351797 2.507009 12 S 4.828836 4.532349 4.063760 2.735525 3.182623 13 S 4.319752 4.893738 3.068070 2.705161 4.106846 14 C 5.872497 6.179417 4.690309 3.943665 5.108264 15 C 6.038577 6.034952 5.019426 3.947275 4.784408 16 H 6.665421 7.078693 5.437762 4.836807 6.063986 17 H 6.167672 6.451973 5.018009 4.281930 5.385365 18 H 6.268551 6.280789 5.274460 4.270372 5.083765 19 H 6.968391 6.861601 5.988313 4.850172 5.547801 6 7 8 9 10 6 O 0.000000 7 C 4.658379 0.000000 8 H 4.860919 1.092539 0.000000 9 H 4.975796 1.094138 1.766979 0.000000 10 H 5.451185 1.088911 1.788884 1.781811 0.000000 11 C 3.084733 4.841750 5.470693 5.368879 5.059384 12 S 3.081738 6.304057 6.816298 6.767226 6.671371 13 S 4.821465 5.494915 6.256204 6.049330 5.366350 14 C 5.473573 7.162922 7.840551 7.729754 7.115343 15 C 4.853713 7.445794 8.099216 7.895921 7.606783 16 H 6.468930 7.879735 8.628622 8.399054 7.736126 17 H 5.709590 7.445058 8.008422 8.131035 7.377587 18 H 5.166289 7.634765 8.381999 7.947822 7.804591 19 H 5.442706 8.400780 8.990969 8.881691 8.588999 11 12 13 14 15 11 C 0.000000 12 S 1.751586 0.000000 13 S 1.752943 2.975256 0.000000 14 C 2.634227 2.712215 1.821961 0.000000 15 C 2.629735 1.824365 2.704932 1.516249 0.000000 16 H 3.564190 3.686371 2.387974 1.091085 2.166909 17 H 3.058231 3.036520 2.412416 1.091022 2.167217 18 H 3.048546 2.411578 3.027073 2.166751 1.091094 19 H 3.560927 2.388003 3.681236 2.168589 1.091065 16 17 18 19 16 H 0.000000 17 H 1.780444 0.000000 18 H 2.434035 3.068606 0.000000 19 H 2.645761 2.436746 1.780094 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5009849 0.4935295 0.3760424 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.1242745269 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.1156298226 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51698556 A.U. after 11 cycles Convg = 0.8322D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10164802D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 1.92D-10 1.67D-07 XBig12= 1.74D-01 1.47D-01. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 1.92D-10 1.67D-07 XBig12= 3.37D-02 5.60D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 1.92D-10 1.67D-07 XBig12= 5.69D-04 5.60D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 1.92D-10 1.67D-07 XBig12= 1.53D-05 6.22D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 1.92D-10 1.67D-07 XBig12= 2.05D-07 8.96D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 35 vectors produced by pass 5 Test12= 1.92D-10 1.67D-07 XBig12= 1.68D-09 7.16D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 6 Test12= 1.92D-10 1.67D-07 XBig12= 1.12D-11 3.00D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 308 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023425 0.000015729 0.000023382 2 8 0.000019689 -0.000010402 0.000018138 3 7 0.000001740 -0.000002648 0.000026887 4 6 -0.000013921 -0.000011852 0.000030645 5 6 0.000001204 0.000000484 0.000036911 6 8 -0.000005181 0.000005655 0.000052241 7 6 0.000414017 -0.000104981 0.000030866 8 1 -0.000375552 -0.000436929 0.000150717 9 1 -0.000075470 0.000150660 -0.000603659 10 1 0.000058360 0.000387079 0.000334669 11 6 -0.000013785 0.000002211 0.000019770 12 16 -0.000029018 -0.000030517 0.000038563 13 16 -0.000013603 0.000022658 -0.000020477 14 6 0.000006419 0.000013650 -0.000033348 15 6 -0.000018128 -0.000015374 -0.000002672 16 1 -0.000000939 0.000009033 -0.000064821 17 1 0.000025982 0.000041664 -0.000019932 18 1 -0.000003611 -0.000035249 -0.000020272 19 1 -0.000001629 -0.000000873 0.000002392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603659 RMS 0.000146303 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= -0.0001217384 Current lowest Hessian eigenvalue = 0.0008020752 Pt 68 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.596611 -0.066567 0.009113 2 8 0 2.533633 1.293565 0.140643 3 7 0 1.479054 -0.677091 -0.092489 4 6 0 0.511213 0.332791 -0.018300 5 6 0 1.179890 1.624002 0.116136 6 8 0 0.784032 2.748433 0.188964 7 6 0 3.952490 -0.662050 0.014347 8 1 0 4.601257 -0.131224 -0.685061 9 1 0 4.393900 -0.576144 1.010861 10 1 0 3.883969 -1.712584 -0.261182 11 6 0 -0.824561 0.125948 -0.037144 12 16 0 -1.995786 1.426561 0.031668 13 16 0 -1.476743 -1.499127 -0.118180 14 6 0 -3.190278 -0.964192 -0.429747 15 6 0 -3.420762 0.327287 0.330423 16 1 0 -3.850310 -1.757448 -0.075420 17 1 0 -3.334292 -0.825992 -1.502339 18 1 0 -3.511578 0.146609 1.402594 19 1 0 -4.311739 0.847224 -0.024888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367928 0.000000 3 N 1.277496 2.247214 0.000000 4 C 2.123470 2.244667 1.400744 0.000000 5 C 2.208297 1.393703 2.329818 1.460283 0.000000 6 O 3.352911 2.275978 3.506634 2.439818 1.194300 7 C 1.480890 2.419409 2.475788 3.582341 3.594956 8 H 2.122419 2.643271 3.224478 4.169933 3.927911 9 H 2.119768 2.777353 3.118316 4.118324 3.996378 10 H 2.107064 3.319910 2.623798 3.951966 4.311289 11 C 3.426897 3.559832 2.440201 1.351825 2.507087 12 S 4.829084 4.532681 4.063900 2.735667 3.182929 13 S 4.319797 4.893795 3.068084 2.705156 4.106889 14 C 5.872514 6.179480 4.690292 3.943665 5.108337 15 C 6.038803 6.035274 5.019545 3.947413 4.784704 16 H 6.665509 7.078848 5.437792 4.836863 6.064141 17 H 6.167401 6.451702 5.017784 4.281712 5.385144 18 H 6.268749 6.281131 5.274483 4.270416 5.084048 19 H 6.968606 6.861905 5.988438 4.850314 5.548086 6 7 8 9 10 6 O 0.000000 7 C 4.658434 0.000000 8 H 4.860818 1.091717 0.000000 9 H 4.975889 1.093280 1.765531 0.000000 10 H 5.450955 1.088225 1.787421 1.780342 0.000000 11 C 3.084821 4.841881 5.470415 5.368760 5.059709 12 S 3.082122 6.304331 6.816258 6.767403 6.671695 13 S 4.821536 5.494983 6.255765 6.049056 5.366866 14 C 5.473713 7.162936 7.840092 7.729534 7.115720 15 C 4.854096 7.446042 8.099027 7.896083 7.607244 16 H 6.469156 7.879825 8.628166 8.398957 7.736639 17 H 5.709432 7.444758 8.007721 8.130409 7.377656 18 H 5.166687 7.635017 8.381742 7.948108 7.805054 19 H 5.443089 8.401008 8.990811 8.881830 8.589417 11 12 13 14 15 11 C 0.000000 12 S 1.751598 0.000000 13 S 1.752934 2.975149 0.000000 14 C 2.634229 2.712088 1.821931 0.000000 15 C 2.629810 1.824339 2.704856 1.516213 0.000000 16 H 3.564239 3.686277 2.387965 1.091075 2.166873 17 H 3.058061 3.036243 2.412363 1.091005 2.167152 18 H 3.048497 2.411502 3.026839 2.166700 1.091075 19 H 3.561011 2.387984 3.681205 2.168597 1.091063 16 17 18 19 16 H 0.000000 17 H 1.780445 0.000000 18 H 2.434070 3.068554 0.000000 19 H 2.645710 2.436784 1.780119 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5010309 0.4934979 0.3760254 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.1227210258 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.1140772502 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51698684 A.U. after 9 cycles Convg = 0.5550D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10176351D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020780 -0.000001554 0.000017086 2 8 -0.000026584 0.000006877 0.000021114 3 7 -0.000007734 -0.000003396 0.000023985 4 6 0.000012540 0.000001760 0.000032628 5 6 -0.000001813 -0.000004610 0.000038316 6 8 0.000005760 -0.000020588 0.000051175 7 6 -0.000011896 0.000006565 -0.000011106 8 1 -0.000081432 -0.000146644 -0.000202198 9 1 0.000118014 0.000217184 -0.000082186 10 1 -0.000030356 -0.000055412 0.000212571 11 6 0.000010025 -0.000008100 0.000019585 12 16 0.000024516 0.000019568 0.000034648 13 16 0.000011806 -0.000016528 -0.000020799 14 6 -0.000002382 0.000008601 -0.000034175 15 6 0.000009868 -0.000004711 -0.000001556 16 1 -0.000001471 0.000001190 -0.000065217 17 1 0.000014329 0.000036054 -0.000035236 18 1 -0.000022040 -0.000036472 -0.000002748 19 1 -0.000000371 0.000000217 0.000004114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217184 RMS 0.000060483 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000048 Magnitude of corrector gradient = 0.0004526861 Magnitude of analytic gradient = 0.0004566352 Magnitude of difference = 0.0000652361 Angle between gradients (degrees)= 8.2130 Pt 68 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.596563 -0.066554 0.009188 2 8 0 2.533504 1.293582 0.140743 3 7 0 1.479057 -0.677163 -0.092320 4 6 0 0.511218 0.332669 -0.018045 5 6 0 1.179781 1.623905 0.116370 6 8 0 0.783828 2.748298 0.189235 7 6 0 3.952447 -0.661975 0.014245 8 1 0 4.601194 -0.131057 -0.685061 9 1 0 4.393930 -0.576320 1.010707 10 1 0 3.883980 -1.712424 -0.261481 11 6 0 -0.824522 0.125812 -0.036956 12 16 0 -1.995566 1.426565 0.031984 13 16 0 -1.476730 -1.499239 -0.118268 14 6 0 -3.190218 -0.964114 -0.429927 15 6 0 -3.420668 0.327323 0.330371 16 1 0 -3.850334 -1.757362 -0.075744 17 1 0 -3.334153 -0.825814 -1.502525 18 1 0 -3.511753 0.146516 1.402510 19 1 0 -4.311558 0.847351 -0.025025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367938 0.000000 3 N 1.277485 2.247224 0.000000 4 C 2.123390 2.244596 1.400710 0.000000 5 C 2.208260 1.393655 2.329814 1.460252 0.000000 6 O 3.352882 2.275943 3.506622 2.439784 1.194298 7 C 1.480870 2.419423 2.475732 3.582237 3.594908 8 H 2.122426 2.643273 3.224487 4.169875 3.927882 9 H 2.119772 2.777510 3.118225 4.118258 3.996447 10 H 2.107034 3.319886 2.623745 3.951859 4.311213 11 C 3.426800 3.559720 2.440145 1.351794 2.506994 12 S 4.828827 4.532327 4.063757 2.735521 3.182592 13 S 4.319785 4.893763 3.068087 2.705155 4.106840 14 C 5.872416 6.179308 4.690250 3.943592 5.108147 15 C 6.038656 6.035046 5.019458 3.947296 4.784459 16 H 6.665473 7.078737 5.437786 4.836806 6.063987 17 H 6.167263 6.451478 5.017744 4.281663 5.384936 18 H 6.268832 6.281158 5.274575 4.270471 5.084026 19 H 6.968395 6.861594 5.988313 4.850166 5.547777 6 7 8 9 10 6 O 0.000000 7 C 4.658405 0.000000 8 H 4.860799 1.091685 0.000000 9 H 4.976017 1.093243 1.765460 0.000000 10 H 5.450883 1.088189 1.787327 1.780237 0.000000 11 C 3.084702 4.841763 5.470322 5.368690 5.059596 12 S 3.081678 6.304061 6.815980 6.767208 6.671464 13 S 4.821437 5.494956 6.255745 6.049050 5.366858 14 C 5.473427 7.162838 7.839973 7.729496 7.115660 15 C 4.853744 7.445904 8.098857 7.896035 7.607151 16 H 6.468899 7.879808 8.628121 8.398996 7.736675 17 H 5.709124 7.444594 8.007538 8.130304 7.377514 18 H 5.166558 7.635131 8.381820 7.948322 7.805215 19 H 5.442653 8.400797 8.990555 8.881729 8.589249 11 12 13 14 15 11 C 0.000000 12 S 1.751586 0.000000 13 S 1.752934 2.975247 0.000000 14 C 2.634176 2.712176 1.821958 0.000000 15 C 2.629736 1.824359 2.704903 1.516235 0.000000 16 H 3.564182 3.686349 2.387977 1.091074 2.166900 17 H 3.058060 3.036403 2.412403 1.091013 2.167191 18 H 3.048557 2.411574 3.026977 2.166727 1.091086 19 H 3.560924 2.388003 3.681226 2.168583 1.091064 16 17 18 19 16 H 0.000000 17 H 1.780429 0.000000 18 H 2.434055 3.068581 0.000000 19 H 2.645719 2.436762 1.780088 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5010228 0.4935316 0.3760438 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.1358551109 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.1272113051 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51698680 A.U. after 8 cycles Convg = 0.9230D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10176168D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000760 -0.000002539 0.000015682 2 8 0.000000079 -0.000003688 0.000022755 3 7 -0.000000634 -0.000003532 0.000020868 4 6 -0.000000947 -0.000004374 0.000030663 5 6 -0.000000047 -0.000004637 0.000038355 6 8 -0.000000567 -0.000006164 0.000052492 7 6 -0.000006743 0.000007528 -0.000012357 8 1 -0.000073751 -0.000131185 -0.000216092 9 1 0.000123865 0.000224196 -0.000057607 10 1 -0.000037865 -0.000079485 0.000205729 11 6 -0.000001287 -0.000003145 0.000018613 12 16 -0.000001396 -0.000004266 0.000036294 13 16 -0.000002033 0.000001203 -0.000021313 14 6 0.000002396 0.000010548 -0.000032459 15 6 -0.000003819 -0.000008642 -0.000002270 16 1 -0.000003210 0.000003355 -0.000062635 17 1 0.000018669 0.000038328 -0.000030039 18 1 -0.000013072 -0.000034762 -0.000009236 19 1 -0.000000397 0.000001262 0.000002559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224196 RMS 0.000060210 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000379 Magnitude of corrector gradient = 0.0004504485 Magnitude of analytic gradient = 0.0004545734 Magnitude of difference = 0.0000225668 Angle between gradients (degrees)= 2.8095 Pt 68 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09985 NET REACTION COORDINATE UP TO THIS POINT = 6.52391 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.596507 -0.066928 0.011005 2 8 0 2.533492 1.293165 0.143269 3 7 0 1.478960 -0.677553 -0.089892 4 6 0 0.511132 0.332238 -0.014638 5 6 0 1.179736 1.623372 0.120662 6 8 0 0.783720 2.747639 0.195150 7 6 0 3.952494 -0.661844 0.013054 8 1 0 4.591764 -0.147893 -0.708835 9 1 0 4.407723 -0.550409 1.001627 10 1 0 3.880302 -1.719308 -0.236430 11 6 0 -0.824605 0.125535 -0.034952 12 16 0 -1.995581 1.426279 0.035965 13 16 0 -1.476990 -1.499240 -0.120806 14 6 0 -3.189920 -0.962932 -0.433569 15 6 0 -3.421076 0.326379 0.330083 16 1 0 -3.850746 -1.757068 -0.082700 17 1 0 -3.332198 -0.821463 -1.505993 18 1 0 -3.513103 0.142555 1.401640 19 1 0 -4.311611 0.847476 -0.024639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367960 0.000000 3 N 1.277480 2.247250 0.000000 4 C 2.123388 2.244605 1.400726 0.000000 5 C 2.208252 1.393630 2.329833 1.460261 0.000000 6 O 3.352893 2.275937 3.506644 2.439770 1.194301 7 C 1.480753 2.419211 2.475725 3.582169 3.594715 8 H 2.122682 2.653151 3.217636 4.167013 3.932859 9 H 2.120281 2.765553 3.128136 4.122534 3.990153 10 H 2.107063 3.321604 2.621673 3.950865 4.312085 11 C 3.426829 3.559766 2.440160 1.351788 2.507012 12 S 4.828825 4.532299 4.063789 2.735525 3.182555 13 S 4.319985 4.893999 3.068186 2.705220 4.106970 14 C 5.872240 6.179010 4.690202 3.943445 5.107840 15 C 6.038858 6.035433 5.019423 3.947294 4.784717 16 H 6.665765 7.079087 5.437938 4.836922 6.064196 17 H 6.166047 6.449653 5.017299 4.280928 5.383379 18 H 6.269376 6.282413 5.274271 4.270397 5.084925 19 H 6.968464 6.861652 5.988379 4.850198 5.547794 6 7 8 9 10 6 O 0.000000 7 C 4.658203 0.000000 8 H 4.868520 1.092674 0.000000 9 H 4.965976 1.094042 1.766797 0.000000 10 H 5.452402 1.088891 1.788489 1.782493 0.000000 11 C 3.084653 4.841791 5.464973 5.376677 5.057685 12 S 3.081533 6.303997 6.813652 6.770679 6.670450 13 S 4.821475 5.495311 6.245134 6.065475 5.363056 14 C 5.472974 7.162695 7.829092 7.743007 7.113298 15 C 4.853970 7.446249 8.093819 7.906316 7.603676 16 H 6.468993 7.880307 8.617278 8.416300 7.732668 17 H 5.707290 7.443098 7.992392 8.140516 7.378215 18 H 5.167666 7.636122 8.380176 7.961137 7.798220 19 H 5.442548 8.400886 8.984930 8.890112 8.587238 11 12 13 14 15 11 C 0.000000 12 S 1.751613 0.000000 13 S 1.752961 2.975261 0.000000 14 C 2.634079 2.712055 1.821971 0.000000 15 C 2.629687 1.824370 2.704747 1.516219 0.000000 16 H 3.564268 3.686383 2.388022 1.091079 2.166969 17 H 3.057579 3.035873 2.412451 1.091031 2.167168 18 H 3.048296 2.411616 3.026399 2.166689 1.091097 19 H 3.560971 2.388029 3.681223 2.168638 1.091064 16 17 18 19 16 H 0.000000 17 H 1.780453 0.000000 18 H 2.434303 3.068613 0.000000 19 H 2.645640 2.437010 1.780112 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5011358 0.4935127 0.3760396 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.1295207042 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.1208758753 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51702745 A.U. after 11 cycles Convg = 0.8720D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002352 0.000015564 0.000022006 2 8 -0.000006860 0.000000040 0.000014710 3 7 -0.000004695 -0.000003512 0.000026509 4 6 -0.000000217 -0.000007677 0.000029823 5 6 -0.000001315 -0.000000395 0.000032441 6 8 -0.000000037 -0.000009654 0.000043357 7 6 0.000406085 -0.000107183 0.000024779 8 1 -0.000357623 -0.000403244 0.000189028 9 1 -0.000098220 0.000103837 -0.000587781 10 1 0.000061691 0.000407115 0.000289813 11 6 -0.000002210 -0.000004549 0.000020553 12 16 -0.000001834 -0.000007418 0.000033490 13 16 -0.000000014 0.000004589 -0.000012807 14 6 0.000000959 0.000010298 -0.000029345 15 6 -0.000004506 -0.000008909 -0.000002592 16 1 -0.000000406 0.000007395 -0.000057365 17 1 0.000021079 0.000031981 -0.000020677 18 1 -0.000014925 -0.000028577 -0.000014436 19 1 0.000000697 0.000000300 -0.000001505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000587781 RMS 0.000141284 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= -0.0000285744 Current lowest Hessian eigenvalue = 0.0007122631 Pt 69 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.596518 -0.066902 0.011112 2 8 0 2.533475 1.293201 0.143220 3 7 0 1.478975 -0.677578 -0.089542 4 6 0 0.511128 0.332190 -0.014306 5 6 0 1.179704 1.623355 0.120789 6 8 0 0.783660 2.747614 0.195221 7 6 0 3.952531 -0.661798 0.012934 8 1 0 4.591408 -0.148278 -0.708375 9 1 0 4.407687 -0.550782 1.000644 10 1 0 3.880742 -1.718574 -0.236532 11 6 0 -0.824608 0.125491 -0.034660 12 16 0 -1.995571 1.426250 0.036173 13 16 0 -1.477006 -1.499263 -0.120561 14 6 0 -3.189858 -0.962903 -0.433661 15 6 0 -3.421138 0.326374 0.329990 16 1 0 -3.850781 -1.757028 -0.082977 17 1 0 -3.331897 -0.821381 -1.506101 18 1 0 -3.513372 0.142511 1.401513 19 1 0 -4.311595 0.847499 -0.024880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367957 0.000000 3 N 1.277481 2.247247 0.000000 4 C 2.123387 2.244604 1.400722 0.000000 5 C 2.208248 1.393629 2.329827 1.460257 0.000000 6 O 3.352887 2.275934 3.506636 2.439764 1.194299 7 C 1.480769 2.419239 2.475728 3.582179 3.594736 8 H 2.122232 2.652954 3.217196 4.166686 3.932674 9 H 2.119823 2.765524 3.127609 4.122249 3.990099 10 H 2.106794 3.321164 2.621786 3.950863 4.311818 11 C 3.426837 3.559762 2.440169 1.351787 2.506995 12 S 4.828811 4.532265 4.063788 2.735517 3.182512 13 S 4.320023 4.894017 3.068217 2.705215 4.106958 14 C 5.872205 6.178943 4.690185 3.943402 5.107760 15 C 6.038918 6.035483 5.019466 3.947314 4.784733 16 H 6.665811 7.079109 5.437973 4.836920 6.064180 17 H 6.165815 6.449365 5.017151 4.280773 5.383126 18 H 6.269596 6.282655 5.274403 4.270495 5.085087 19 H 6.968461 6.861625 5.988384 4.850187 5.547751 6 7 8 9 10 6 O 0.000000 7 C 4.658225 0.000000 8 H 4.868432 1.091858 0.000000 9 H 4.966055 1.093189 1.765363 0.000000 10 H 5.452079 1.088192 1.787039 1.781014 0.000000 11 C 3.084623 4.841812 5.464620 5.376440 5.057830 12 S 3.081465 6.303999 6.813354 6.770567 6.670483 13 S 4.821442 5.495365 6.244705 6.065174 5.363488 14 C 5.472867 7.162669 7.828613 7.742724 7.113598 15 C 4.853957 7.446342 8.093479 7.906307 7.603960 16 H 6.468944 7.880381 8.616830 8.416148 7.733143 17 H 5.707016 7.442837 7.991758 8.139911 7.378273 18 H 5.167803 7.636411 8.379955 7.961440 7.798702 19 H 5.442473 8.400904 8.984554 8.890038 8.587427 11 12 13 14 15 11 C 0.000000 12 S 1.751613 0.000000 13 S 1.752949 2.975248 0.000000 14 C 2.634049 2.712032 1.821971 0.000000 15 C 2.629695 1.824362 2.704736 1.516208 0.000000 16 H 3.564259 3.686361 2.388025 1.091070 2.166956 17 H 3.057483 3.035822 2.412440 1.091022 2.167149 18 H 3.048334 2.411610 3.026371 2.166672 1.091089 19 H 3.560965 2.388022 3.681215 2.168628 1.091062 16 17 18 19 16 H 0.000000 17 H 1.780437 0.000000 18 H 2.434298 3.068589 0.000000 19 H 2.645616 2.437003 1.780103 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5011748 0.4935141 0.3760408 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.1404719953 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.1318280043 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51702868 A.U. after 9 cycles Convg = 0.5362D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000146 -0.000002182 0.000014743 2 8 -0.000000486 -0.000002368 0.000017019 3 7 -0.000000488 -0.000003086 0.000023140 4 6 -0.000000789 -0.000003657 0.000030698 5 6 -0.000000520 -0.000003893 0.000033104 6 8 -0.000001522 -0.000004691 0.000043371 7 6 -0.000001636 0.000002416 -0.000009525 8 1 -0.000072186 -0.000123444 -0.000172101 9 1 0.000103606 0.000184684 -0.000072865 10 1 -0.000023049 -0.000047050 0.000176459 11 6 -0.000000870 -0.000002488 0.000020251 12 16 -0.000000487 -0.000002565 0.000032634 13 16 -0.000002119 -0.000000410 -0.000012542 14 6 0.000003413 0.000008598 -0.000027864 15 6 -0.000004281 -0.000006855 -0.000003814 16 1 -0.000003185 0.000002707 -0.000055141 17 1 0.000020370 0.000032259 -0.000026506 18 1 -0.000015278 -0.000029054 -0.000008791 19 1 -0.000000346 0.000001080 -0.000002272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184684 RMS 0.000050991 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000114 Magnitude of corrector gradient = 0.0003737391 Magnitude of analytic gradient = 0.0003849772 Magnitude of difference = 0.0000154431 Angle between gradients (degrees)= 1.6000 Pt 69 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 6.62382 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.596471 -0.067246 0.013150 2 8 0 2.533451 1.292844 0.145638 3 7 0 1.478877 -0.678016 -0.086313 4 6 0 0.511025 0.331691 -0.010093 5 6 0 1.179623 1.622807 0.125382 6 8 0 0.783482 2.746939 0.201281 7 6 0 3.952629 -0.661593 0.011407 8 1 0 4.581496 -0.165313 -0.731879 9 1 0 4.421657 -0.525471 0.990268 10 1 0 3.877528 -1.724600 -0.212059 11 6 0 -0.824706 0.125149 -0.031884 12 16 0 -1.995595 1.425923 0.040633 13 16 0 -1.477289 -1.499322 -0.122249 14 6 0 -3.189378 -0.961719 -0.437448 15 6 0 -3.421748 0.325431 0.329425 16 1 0 -3.851260 -1.756704 -0.090502 17 1 0 -3.329095 -0.816999 -1.509792 18 1 0 -3.515531 0.138556 1.400309 19 1 0 -4.311637 0.847644 -0.025274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367980 0.000000 3 N 1.277478 2.247269 0.000000 4 C 2.123388 2.244611 1.400734 0.000000 5 C 2.208242 1.393606 2.329840 1.460260 0.000000 6 O 3.352903 2.275936 3.506652 2.439742 1.194304 7 C 1.480681 2.419071 2.475736 3.582138 3.594584 8 H 2.122500 2.662845 3.210275 4.163739 3.937640 9 H 2.120385 2.754086 3.137236 4.126559 3.984208 10 H 2.106810 3.322568 2.620053 3.949996 4.312504 11 C 3.426879 3.559810 2.440191 1.351781 2.507000 12 S 4.828807 4.532218 4.063820 2.735518 3.182445 13 S 4.320266 4.894282 3.068347 2.705287 4.107091 14 C 5.871896 6.178496 4.690030 3.943161 5.107320 15 C 6.039304 6.036064 5.019549 3.947406 4.785127 16 H 6.666202 7.079551 5.438193 4.837085 6.064444 17 H 6.163912 6.446808 5.016194 4.279615 5.380983 18 H 6.270817 6.284646 5.274557 4.270795 5.086543 19 H 6.968534 6.861680 5.988440 4.850207 5.547749 6 7 8 9 10 6 O 0.000000 7 C 4.658072 0.000000 8 H 4.876157 1.092813 0.000000 9 H 4.956560 1.093931 1.766650 0.000000 10 H 5.453314 1.088835 1.788060 1.783137 0.000000 11 C 3.084546 4.841877 5.459064 5.384462 5.056189 12 S 3.081260 6.303963 6.810795 6.774280 6.669574 13 S 4.821462 5.495787 6.233788 6.081418 5.360307 14 C 5.472270 7.162388 7.817124 7.756064 7.111536 15 C 4.854285 7.446932 8.088208 7.917055 7.601005 16 H 6.469063 7.881011 8.605537 8.433573 7.729811 17 H 5.704622 7.440544 7.975417 8.149199 7.378568 18 H 5.169415 7.638240 8.378569 7.975464 7.792844 19 H 5.442324 8.401026 8.978485 8.898719 8.585672 11 12 13 14 15 11 C 0.000000 12 S 1.751642 0.000000 13 S 1.752979 2.975269 0.000000 14 C 2.633901 2.711920 1.821980 0.000000 15 C 2.629693 1.824389 2.704562 1.516195 0.000000 16 H 3.564384 3.686435 2.388093 1.091083 2.167050 17 H 3.056766 3.035249 2.412472 1.091049 2.167130 18 H 3.048261 2.411688 3.025766 2.166641 1.091105 19 H 3.561001 2.388054 3.681193 2.168674 1.091063 16 17 18 19 16 H 0.000000 17 H 1.780474 0.000000 18 H 2.434594 3.068638 0.000000 19 H 2.645530 2.437257 1.780134 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012949 0.4934924 0.3760341 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.1332143947 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.1245695385 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51706258 A.U. after 11 cycles Convg = 0.9875D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006555 0.000019760 0.000019018 2 8 -0.000008373 0.000001921 0.000010939 3 7 -0.000001282 -0.000003695 0.000025701 4 6 0.000000839 -0.000008560 0.000028031 5 6 0.000000005 -0.000000266 0.000027219 6 8 -0.000000835 -0.000008010 0.000035165 7 6 0.000392954 -0.000088256 0.000017712 8 1 -0.000344111 -0.000370565 0.000230060 9 1 -0.000118256 0.000056859 -0.000564772 10 1 0.000072457 0.000396313 0.000238981 11 6 -0.000002849 -0.000005523 0.000020401 12 16 -0.000004343 -0.000009041 0.000029671 13 16 0.000000365 0.000003095 -0.000006064 14 6 0.000000361 0.000007424 -0.000025273 15 6 -0.000004205 -0.000006757 -0.000002686 16 1 0.000003601 0.000010934 -0.000049947 17 1 0.000021885 0.000024769 -0.000011496 18 1 -0.000015581 -0.000021438 -0.000017307 19 1 0.000000813 0.000001033 -0.000005352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564772 RMS 0.000134978 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= -0.0001139267 Current lowest Hessian eigenvalue = 0.0006871883 Pt 70 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.596481 -0.067216 0.013268 2 8 0 2.533430 1.292887 0.145581 3 7 0 1.478893 -0.678054 -0.085846 4 6 0 0.511017 0.331621 -0.009602 5 6 0 1.179582 1.622779 0.125597 6 8 0 0.783402 2.746901 0.201436 7 6 0 3.952658 -0.661534 0.011207 8 1 0 4.581119 -0.165548 -0.731416 9 1 0 4.421608 -0.525965 0.989246 10 1 0 3.878016 -1.723863 -0.212380 11 6 0 -0.824712 0.125082 -0.031441 12 16 0 -1.995584 1.425878 0.040973 13 16 0 -1.477310 -1.499363 -0.121886 14 6 0 -3.189274 -0.961674 -0.437595 15 6 0 -3.421844 0.325421 0.329286 16 1 0 -3.851299 -1.756648 -0.090944 17 1 0 -3.328621 -0.816861 -1.509961 18 1 0 -3.515949 0.138479 1.400119 19 1 0 -4.311614 0.847679 -0.025641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367978 0.000000 3 N 1.277478 2.247269 0.000000 4 C 2.123383 2.244609 1.400729 0.000000 5 C 2.208235 1.393604 2.329834 1.460255 0.000000 6 O 3.352897 2.275934 3.506644 2.439735 1.194303 7 C 1.480687 2.419096 2.475724 3.582134 3.594596 8 H 2.122030 2.662553 3.209865 4.163403 3.937390 9 H 2.119923 2.754126 3.136643 4.126242 3.984184 10 H 2.106592 3.322173 2.620214 3.950040 4.312284 11 C 3.426885 3.559806 2.440202 1.351779 2.506980 12 S 4.828785 4.532173 4.063816 2.735508 3.182391 13 S 4.320311 4.894306 3.068384 2.705283 4.107078 14 C 5.871822 6.178387 4.689983 3.943088 5.107198 15 C 6.039393 6.036143 5.019614 3.947440 4.785159 16 H 6.666251 7.079574 5.438229 4.837074 6.064418 17 H 6.163524 6.446355 5.015930 4.279358 5.380593 18 H 6.271162 6.285022 5.274776 4.270957 5.086803 19 H 6.968524 6.861643 5.988443 4.850190 5.547691 6 7 8 9 10 6 O 0.000000 7 C 4.658089 0.000000 8 H 4.875985 1.091995 0.000000 9 H 4.956697 1.093094 1.765225 0.000000 10 H 5.453037 1.088167 1.786644 1.781673 0.000000 11 C 3.084508 4.841885 5.458703 5.384194 5.056381 12 S 3.081170 6.303948 6.810451 6.774162 6.669651 13 S 4.821422 5.495837 6.233390 6.081066 5.360794 14 C 5.472114 7.162311 7.816594 7.755723 7.111838 15 C 4.854277 7.447049 8.087865 7.917080 7.601377 16 H 6.468994 7.881082 8.605084 8.433409 7.730338 17 H 5.704209 7.440101 7.974605 8.148418 7.378481 18 H 5.169635 7.638664 8.378448 7.975909 7.793536 19 H 5.442223 8.401028 8.978053 8.898655 8.585904 11 12 13 14 15 11 C 0.000000 12 S 1.751643 0.000000 13 S 1.752966 2.975259 0.000000 14 C 2.633847 2.711886 1.821977 0.000000 15 C 2.629706 1.824376 2.704553 1.516182 0.000000 16 H 3.564362 3.686401 2.388090 1.091067 2.167034 17 H 3.056606 3.035171 2.412450 1.091035 2.167102 18 H 3.048327 2.411676 3.025736 2.166620 1.091094 19 H 3.560992 2.388042 3.681188 2.168666 1.091062 16 17 18 19 16 H 0.000000 17 H 1.780450 0.000000 18 H 2.434591 3.068604 0.000000 19 H 2.645501 2.437248 1.780123 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5013368 0.4934953 0.3760361 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.1450057779 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.1363617455 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51706376 A.U. after 9 cycles Convg = 0.6544D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000506 -0.000001269 0.000012966 2 8 -0.000001116 -0.000001597 0.000013180 3 7 0.000000611 -0.000002613 0.000021080 4 6 -0.000000438 -0.000003522 0.000027853 5 6 -0.000000391 -0.000003295 0.000027879 6 8 -0.000001490 -0.000003849 0.000035607 7 6 -0.000004264 0.000004392 -0.000006001 8 1 -0.000062410 -0.000101369 -0.000142230 9 1 0.000087792 0.000150370 -0.000063061 10 1 -0.000016102 -0.000039570 0.000140131 11 6 -0.000000864 -0.000002678 0.000019695 12 16 -0.000001048 -0.000002858 0.000028339 13 16 -0.000002080 -0.000000843 -0.000005606 14 6 0.000003435 0.000006407 -0.000022890 15 6 -0.000004279 -0.000005136 -0.000004332 16 1 -0.000002013 0.000003238 -0.000046294 17 1 0.000020424 0.000025193 -0.000020623 18 1 -0.000016380 -0.000022289 -0.000009535 19 1 0.000000106 0.000001288 -0.000006157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150370 RMS 0.000041949 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000318 Magnitude of corrector gradient = 0.0003056890 Magnitude of analytic gradient = 0.0003167115 Magnitude of difference = 0.0000248994 Angle between gradients (degrees)= 4.1122 Pt 70 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09987 NET REACTION COORDINATE UP TO THIS POINT = 6.72369 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.596447 -0.067533 0.015454 2 8 0 2.533388 1.292574 0.147946 3 7 0 1.478816 -0.678525 -0.082172 4 6 0 0.510913 0.331065 -0.004987 5 6 0 1.179471 1.622217 0.130307 6 8 0 0.783164 2.746208 0.207509 7 6 0 3.952790 -0.661266 0.009486 8 1 0 4.570725 -0.182830 -0.754591 9 1 0 4.435649 -0.501032 0.977814 10 1 0 3.875277 -1.729181 -0.188189 11 6 0 -0.824811 0.124677 -0.028247 12 16 0 -1.995599 1.425510 0.045561 13 16 0 -1.477593 -1.499481 -0.122918 14 6 0 -3.188675 -0.960550 -0.441317 15 6 0 -3.422570 0.324536 0.328496 16 1 0 -3.851780 -1.756301 -0.098503 17 1 0 -3.325352 -0.812704 -1.513636 18 1 0 -3.518641 0.134758 1.398669 19 1 0 -4.311618 0.847855 -0.026680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367998 0.000000 3 N 1.277475 2.247289 0.000000 4 C 2.123382 2.244614 1.400738 0.000000 5 C 2.208227 1.393581 2.329843 1.460256 0.000000 6 O 3.352912 2.275936 3.506657 2.439711 1.194309 7 C 1.480615 2.418959 2.475732 3.582102 3.594467 8 H 2.122271 2.672476 3.202774 4.160297 3.942315 9 H 2.120548 2.743045 3.146099 4.130598 3.978587 10 H 2.106645 3.323350 2.618806 3.949320 4.312851 11 C 3.426931 3.559849 2.440233 1.351774 2.506972 12 S 4.828765 4.532094 4.063845 2.735501 3.182286 13 S 4.320581 4.894578 3.068546 2.705357 4.107201 14 C 5.871436 6.177848 4.689775 3.942792 5.106676 15 C 6.039891 6.036815 5.019797 3.947599 4.785607 16 H 6.666675 7.080024 5.438484 4.837244 6.064669 17 H 6.161258 6.443437 5.014690 4.277985 5.378179 18 H 6.272839 6.287440 5.275310 4.271544 5.088568 19 H 6.968578 6.861660 5.988492 4.850190 5.547642 6 7 8 9 10 6 O 0.000000 7 C 4.657963 0.000000 8 H 4.883699 1.092958 0.000000 9 H 4.947584 1.093840 1.766557 0.000000 10 H 5.454067 1.088819 1.787641 1.783797 0.000000 11 C 3.084410 4.841963 5.452883 5.392227 5.055017 12 S 3.080908 6.303909 6.807614 6.778024 6.668876 13 S 4.821418 5.496289 6.222115 6.097125 5.358193 14 C 5.471429 7.161936 7.804568 7.768874 7.110154 15 C 4.854620 7.447786 8.082281 7.928101 7.598901 16 H 6.469075 7.881756 8.593302 8.450777 7.727625 17 H 5.701587 7.437351 7.957444 8.157058 7.378739 18 H 5.171466 7.641058 8.377066 7.990750 7.788608 19 H 5.442003 8.401143 8.971521 8.907479 8.584431 11 12 13 14 15 11 C 0.000000 12 S 1.751673 0.000000 13 S 1.752990 2.975279 0.000000 14 C 2.633667 2.711783 1.821985 0.000000 15 C 2.629746 1.824403 2.704394 1.516168 0.000000 16 H 3.564485 3.686473 2.388162 1.091076 2.167124 17 H 3.055776 3.034624 2.412462 1.091058 2.167076 18 H 3.048428 2.411763 3.025202 2.166593 1.091107 19 H 3.561013 2.388064 3.681161 2.168699 1.091064 16 17 18 19 16 H 0.000000 17 H 1.780478 0.000000 18 H 2.434874 3.068643 0.000000 19 H 2.645418 2.437461 1.780152 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5014605 0.4934738 0.3760291 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.1377705129 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.1291256773 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51709076 A.U. after 12 cycles Convg = 0.4405D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007426 0.000021078 0.000016513 2 8 -0.000009056 0.000002258 0.000007505 3 7 -0.000001118 -0.000003625 0.000024076 4 6 0.000001055 -0.000007776 0.000025479 5 6 0.000000152 0.000000513 0.000022086 6 8 -0.000000728 -0.000006743 0.000027144 7 6 0.000397118 -0.000084967 0.000014778 8 1 -0.000328597 -0.000342384 0.000275084 9 1 -0.000145062 0.000009977 -0.000553138 10 1 0.000080079 0.000408864 0.000192537 11 6 -0.000003062 -0.000004751 0.000019320 12 16 -0.000004556 -0.000008535 0.000024264 13 16 -0.000001632 0.000002846 0.000000262 14 6 0.000000804 0.000004909 -0.000019929 15 6 -0.000002804 -0.000005106 -0.000003414 16 1 0.000003660 0.000009500 -0.000040124 17 1 0.000020854 0.000018192 -0.000008004 18 1 -0.000015711 -0.000015354 -0.000016155 19 1 0.000001179 0.000001107 -0.000008282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553138 RMS 0.000133258 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= -0.0001168576 Current lowest Hessian eigenvalue = 0.0006476715 Pt 71 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.596465 -0.067499 0.015591 2 8 0 2.533364 1.292621 0.147896 3 7 0 1.478837 -0.678583 -0.081520 4 6 0 0.510900 0.330961 -0.004228 5 6 0 1.179419 1.622167 0.130693 6 8 0 0.783061 2.746144 0.207847 7 6 0 3.952841 -0.661179 0.009151 8 1 0 4.570389 -0.182851 -0.754105 9 1 0 4.435587 -0.501751 0.976700 10 1 0 3.875808 -1.728361 -0.188899 11 6 0 -0.824822 0.124580 -0.027555 12 16 0 -1.995585 1.425447 0.046117 13 16 0 -1.477641 -1.499544 -0.122360 14 6 0 -3.188526 -0.960482 -0.441571 15 6 0 -3.422729 0.324511 0.328281 16 1 0 -3.851861 -1.756231 -0.099232 17 1 0 -3.324613 -0.812472 -1.513935 18 1 0 -3.519310 0.134610 1.398378 19 1 0 -4.311586 0.847912 -0.027250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367996 0.000000 3 N 1.277477 2.247289 0.000000 4 C 2.123380 2.244614 1.400734 0.000000 5 C 2.208221 1.393579 2.329836 1.460252 0.000000 6 O 3.352906 2.275935 3.506650 2.439704 1.194310 7 C 1.480626 2.418987 2.475727 3.582105 3.594483 8 H 2.121819 2.672096 3.202470 4.160020 3.942035 9 H 2.120065 2.743199 3.145389 4.130230 3.978616 10 H 2.106418 3.322938 2.618976 3.949369 4.312620 11 C 3.426947 3.559848 2.440252 1.351774 2.506949 12 S 4.828741 4.532039 4.063845 2.735489 3.182217 13 S 4.320663 4.894629 3.068616 2.705365 4.107200 14 C 5.871331 6.177699 4.689709 3.942695 5.106516 15 C 6.040045 6.036954 5.019908 3.947663 4.785678 16 H 6.666776 7.080089 5.438563 4.837259 6.064669 17 H 6.160649 6.442747 5.014266 4.277595 5.377599 18 H 6.273408 6.288048 5.275685 4.271820 5.088998 19 H 6.968571 6.861617 5.988500 4.850170 5.547572 6 7 8 9 10 6 O 0.000000 7 C 4.657986 0.000000 8 H 4.883464 1.092119 0.000000 9 H 4.947818 1.092983 1.765094 0.000000 10 H 5.453777 1.088134 1.786197 1.782287 0.000000 11 C 3.084364 4.841986 5.452586 5.391913 5.055230 12 S 3.080791 6.303899 6.807275 6.777909 6.668957 13 S 4.821377 5.496389 6.221853 6.096704 5.358750 14 C 5.471226 7.161833 7.804047 7.768463 7.110435 15 C 4.854634 7.447983 8.082011 7.928195 7.599368 16 H 6.469016 7.881894 8.592943 8.450629 7.728239 17 H 5.700988 7.436667 7.956433 8.156011 7.378390 18 H 5.171834 7.641745 8.377183 7.991442 7.789600 19 H 5.441873 8.401157 8.971080 8.907444 8.584681 11 12 13 14 15 11 C 0.000000 12 S 1.751675 0.000000 13 S 1.752980 2.975268 0.000000 14 C 2.633602 2.711752 1.821980 0.000000 15 C 2.629774 1.824394 2.704371 1.516156 0.000000 16 H 3.564484 3.686456 2.388167 1.091066 2.167120 17 H 3.055543 3.034527 2.412437 1.091051 2.167053 18 H 3.048549 2.411764 3.025147 2.166577 1.091099 19 H 3.561002 2.388052 3.681147 2.168690 1.091063 16 17 18 19 16 H 0.000000 17 H 1.780465 0.000000 18 H 2.434893 3.068621 0.000000 19 H 2.645390 2.437463 1.780146 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5015102 0.4934741 0.3760297 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.1489693079 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.1403253379 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51709195 A.U. after 9 cycles Convg = 0.8374D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001231 -0.000000684 0.000010691 2 8 -0.000002165 -0.000000829 0.000010002 3 7 0.000002602 -0.000001617 0.000017469 4 6 0.000000183 -0.000003174 0.000023648 5 6 -0.000000134 -0.000002186 0.000022501 6 8 -0.000001291 -0.000003344 0.000028185 7 6 -0.000012373 0.000009054 -0.000002237 8 1 -0.000048719 -0.000075395 -0.000117553 9 1 0.000074124 0.000118225 -0.000044617 10 1 -0.000011132 -0.000041193 0.000103062 11 6 -0.000001103 -0.000002747 0.000017795 12 16 -0.000002421 -0.000003622 0.000023489 13 16 -0.000002270 -0.000001066 -0.000000336 14 6 0.000002901 0.000003847 -0.000018300 15 6 -0.000003773 -0.000003364 -0.000004162 16 1 0.000000293 0.000004525 -0.000037122 17 1 0.000019224 0.000017899 -0.000013180 18 1 -0.000015905 -0.000015639 -0.000010786 19 1 0.000000728 0.000001310 -0.000008550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118225 RMS 0.000033166 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000865 Magnitude of corrector gradient = 0.0002385949 Magnitude of analytic gradient = 0.0002504002 Magnitude of difference = 0.0000456346 Angle between gradients (degrees)= 10.3471 Pt 71 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09976 NET REACTION COORDINATE UP TO THIS POINT = 6.82345 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.596442 -0.067772 0.017913 2 8 0 2.533296 1.292357 0.150295 3 7 0 1.478783 -0.679060 -0.077505 4 6 0 0.510794 0.330372 0.000711 5 6 0 1.179274 1.621606 0.135553 6 8 0 0.782764 2.745445 0.214027 7 6 0 3.953000 -0.660835 0.007250 8 1 0 4.559536 -0.200345 -0.776921 9 1 0 4.449657 -0.477186 0.964263 10 1 0 3.873549 -1.732982 -0.165006 11 6 0 -0.824921 0.124125 -0.024035 12 16 0 -1.995605 1.425037 0.050731 13 16 0 -1.477907 -1.499715 -0.122813 14 6 0 -3.187818 -0.959452 -0.445204 15 6 0 -3.423551 0.323676 0.327255 16 1 0 -3.852303 -1.755890 -0.106712 17 1 0 -3.320971 -0.808625 -1.517561 18 1 0 -3.522465 0.131151 1.396679 19 1 0 -4.311554 0.848094 -0.028920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368015 0.000000 3 N 1.277473 2.247305 0.000000 4 C 2.123380 2.244617 1.400741 0.000000 5 C 2.208213 1.393556 2.329842 1.460251 0.000000 6 O 3.352921 2.275937 3.506661 2.439682 1.194316 7 C 1.480570 2.418880 2.475736 3.582083 3.594379 8 H 2.122045 2.682077 3.195214 4.156764 3.946934 9 H 2.120756 2.732447 3.154698 4.134637 3.973298 10 H 2.106510 3.323908 2.617883 3.948799 4.313087 11 C 3.426997 3.559885 2.440291 1.351771 2.506933 12 S 4.828712 4.531939 4.063871 2.735476 3.182089 13 S 4.320947 4.894897 3.068802 2.705441 4.107312 14 C 5.870879 6.177088 4.689455 3.942361 5.105940 15 C 6.040632 6.037689 5.020179 3.947879 4.786164 16 H 6.667202 7.080519 5.438832 4.837421 6.064894 17 H 6.158110 6.439590 5.012803 4.276083 5.375036 18 H 6.275475 6.290797 5.276566 4.272657 5.090996 19 H 6.968602 6.861593 5.988536 4.850150 5.547482 6 7 8 9 10 6 O 0.000000 7 C 4.657886 0.000000 8 H 4.891182 1.093097 0.000000 9 H 4.939060 1.093741 1.766476 0.000000 10 H 5.454624 1.088798 1.787174 1.784424 0.000000 11 C 3.084257 4.842073 5.446512 5.399952 5.054141 12 S 3.080500 6.303861 6.804172 6.781917 6.668329 13 S 4.821357 5.496853 6.210229 6.112554 5.356704 14 C 5.470500 7.161366 7.791519 7.781400 7.109132 15 C 4.854984 7.448837 8.076106 7.939431 7.597357 16 H 6.469060 7.882569 8.580672 8.467857 7.726106 17 H 5.698285 7.433543 7.938574 8.164065 7.378683 18 H 5.173799 7.644628 8.375749 8.006984 7.785556 19 H 5.441603 8.401252 8.964093 8.916366 8.583495 11 12 13 14 15 11 C 0.000000 12 S 1.751703 0.000000 13 S 1.752999 2.975283 0.000000 14 C 2.633402 2.711662 1.821981 0.000000 15 C 2.629849 1.824415 2.704228 1.516141 0.000000 16 H 3.564595 3.686518 2.388229 1.091068 2.167199 17 H 3.054654 3.034037 2.412429 1.091067 2.167020 18 H 3.048807 2.411850 3.024698 2.166550 1.091108 19 H 3.561006 2.388059 3.681111 2.168709 1.091065 16 17 18 19 16 H 0.000000 17 H 1.780482 0.000000 18 H 2.435139 3.068643 0.000000 19 H 2.645316 2.437626 1.780169 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5016311 0.4934531 0.3760222 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.1415537945 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.1329090697 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51711206 A.U. after 12 cycles Convg = 0.4471D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 1.92D-10 1.67D-07 XBig12= 1.74D-01 1.47D-01. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 1.92D-10 1.67D-07 XBig12= 3.36D-02 5.63D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 1.92D-10 1.67D-07 XBig12= 5.70D-04 5.58D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 1.92D-10 1.67D-07 XBig12= 1.55D-05 6.14D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 1.92D-10 1.67D-07 XBig12= 2.08D-07 8.98D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 36 vectors produced by pass 5 Test12= 1.92D-10 1.67D-07 XBig12= 1.71D-09 7.35D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 6 Test12= 1.92D-10 1.67D-07 XBig12= 1.14D-11 3.18D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 309 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028771 0.000022253 0.000012715 2 8 0.000019665 -0.000008580 0.000003410 3 7 0.000005362 -0.000002492 0.000021330 4 6 -0.000011965 -0.000011067 0.000021312 5 6 0.000002210 0.000002148 0.000016330 6 8 -0.000006379 0.000010735 0.000019318 7 6 0.000411555 -0.000084558 0.000010972 8 1 -0.000314256 -0.000309967 0.000318727 9 1 -0.000173517 -0.000034065 -0.000536572 10 1 0.000086345 0.000412719 0.000147213 11 6 -0.000013719 0.000002937 0.000017547 12 16 -0.000031177 -0.000028872 0.000019865 13 16 -0.000015245 0.000018933 0.000005847 14 6 0.000008152 0.000004627 -0.000012873 15 6 -0.000016665 -0.000007544 -0.000004610 16 1 0.000001745 0.000007806 -0.000029092 17 1 0.000025203 0.000014756 -0.000000700 18 1 -0.000005940 -0.000009686 -0.000019951 19 1 -0.000000143 -0.000000084 -0.000010788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536572 RMS 0.000132588 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= -0.0001241853 Current lowest Hessian eigenvalue = 0.0007973365 Pt 72 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.596476 -0.067740 0.017985 2 8 0 2.533438 1.292445 0.149731 3 7 0 1.478739 -0.679016 -0.076693 4 6 0 0.510759 0.330483 0.001322 5 6 0 1.179376 1.621764 0.135338 6 8 0 0.782966 2.745668 0.213405 7 6 0 3.953030 -0.660866 0.006991 8 1 0 4.559121 -0.200648 -0.776533 9 1 0 4.449614 -0.477736 0.963188 10 1 0 3.874035 -1.732368 -0.165402 11 6 0 -0.824989 0.124239 -0.023316 12 16 0 -1.995893 1.425012 0.050809 13 16 0 -1.477914 -1.499663 -0.121453 14 6 0 -3.187624 -0.959600 -0.444990 15 6 0 -3.423871 0.323656 0.327037 16 1 0 -3.852289 -1.755992 -0.106782 17 1 0 -3.320065 -0.808949 -1.517443 18 1 0 -3.523149 0.131388 1.396453 19 1 0 -4.311758 0.847923 -0.029647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368004 0.000000 3 N 1.277481 2.247291 0.000000 4 C 2.123458 2.244689 1.400771 0.000000 5 C 2.208249 1.393607 2.329841 1.460279 0.000000 6 O 3.352950 2.275975 3.506667 2.439712 1.194319 7 C 1.480594 2.418892 2.475773 3.582183 3.594444 8 H 2.121533 2.681546 3.194897 4.156488 3.946564 9 H 2.120289 2.732578 3.154040 4.134366 3.973373 10 H 2.106365 3.323553 2.618180 3.949022 4.312984 11 C 3.427095 3.560012 2.440333 1.351801 2.507037 12 S 4.829000 4.532350 4.064020 2.735644 3.182482 13 S 4.320937 4.894931 3.068755 2.705426 4.107364 14 C 5.870738 6.177050 4.689276 3.942276 5.105967 15 C 6.040967 6.038172 5.020352 3.948095 4.786619 16 H 6.667258 7.080698 5.438809 4.837484 6.065106 17 H 6.157304 6.438853 5.012102 4.275531 5.374479 18 H 6.276116 6.291631 5.276912 4.272990 5.091697 19 H 6.968816 6.861959 5.988623 4.850296 5.547846 6 7 8 9 10 6 O 0.000000 7 C 4.657938 0.000000 8 H 4.890819 1.092272 0.000000 9 H 4.939314 1.092907 1.765050 0.000000 10 H 5.454449 1.088153 1.785774 1.783006 0.000000 11 C 3.084388 4.842187 5.446240 5.399723 5.054503 12 S 3.081011 6.304165 6.804078 6.782142 6.668722 13 S 4.821467 5.496838 6.209860 6.111986 5.357186 14 C 5.470656 7.161177 7.790891 7.780910 7.109315 15 C 4.855567 7.449187 8.075947 7.939691 7.597971 16 H 6.469393 7.882592 8.580179 8.467607 7.726582 17 H 5.697895 7.432614 7.937289 8.162791 7.378062 18 H 5.174620 7.645360 8.375871 8.007728 7.786611 19 H 5.442124 8.401458 8.963806 8.916542 8.583911 11 12 13 14 15 11 C 0.000000 12 S 1.751720 0.000000 13 S 1.752997 2.975181 0.000000 14 C 2.633355 2.711532 1.821936 0.000000 15 C 2.629963 1.824393 2.704142 1.516108 0.000000 16 H 3.564657 3.686438 2.388216 1.091057 2.167181 17 H 3.054285 3.033715 2.412342 1.091051 2.166951 18 H 3.048912 2.411790 3.024459 2.166505 1.091088 19 H 3.561083 2.388039 3.681068 2.168715 1.091064 16 17 18 19 16 H 0.000000 17 H 1.780482 0.000000 18 H 2.435210 3.068593 0.000000 19 H 2.645266 2.437666 1.780193 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5016580 0.4934219 0.3760038 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.1383936130 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.1297497529 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51711330 A.U. after 9 cycles Convg = 0.7802D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020231 0.000000457 0.000009055 2 8 -0.000028343 0.000010665 0.000006307 3 7 -0.000006324 -0.000002220 0.000018002 4 6 0.000012423 0.000002288 0.000021312 5 6 -0.000002616 -0.000002528 0.000016935 6 8 0.000004611 -0.000018484 0.000019323 7 6 -0.000010758 0.000007323 -0.000007880 8 1 -0.000038341 -0.000060996 -0.000076190 9 1 0.000048016 0.000078216 -0.000047592 10 1 -0.000006446 -0.000010846 0.000077784 11 6 0.000010682 -0.000008556 0.000015919 12 16 0.000026032 0.000020272 0.000016541 13 16 0.000013992 -0.000018530 0.000003645 14 6 -0.000003036 0.000001394 -0.000014061 15 6 0.000010444 0.000001964 -0.000003435 16 1 0.000000291 0.000000468 -0.000028236 17 1 0.000010969 0.000009061 -0.000016581 18 1 -0.000023214 -0.000011016 -0.000002159 19 1 0.000001847 0.000001067 -0.000008691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078216 RMS 0.000025236 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000107 Magnitude of corrector gradient = 0.0001797274 Magnitude of analytic gradient = 0.0001905283 Magnitude of difference = 0.0000663945 Angle between gradients (degrees)= 20.3910 Pt 72 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.596462 -0.067729 0.018119 2 8 0 2.533265 1.292439 0.150083 3 7 0 1.478807 -0.679153 -0.076455 4 6 0 0.510775 0.330226 0.001836 5 6 0 1.179205 1.621554 0.135951 6 8 0 0.782621 2.745383 0.214217 7 6 0 3.953065 -0.660698 0.006721 8 1 0 4.559086 -0.200028 -0.776525 9 1 0 4.449710 -0.478166 0.962945 10 1 0 3.874156 -1.732045 -0.166290 11 6 0 -0.824937 0.123975 -0.022889 12 16 0 -1.995584 1.424951 0.051434 13 16 0 -1.477962 -1.499857 -0.121431 14 6 0 -3.187541 -0.959481 -0.445333 15 6 0 -3.423837 0.323710 0.326838 16 1 0 -3.852404 -1.755841 -0.107429 17 1 0 -3.319692 -0.808679 -1.517812 18 1 0 -3.523708 0.131267 1.396182 19 1 0 -4.311486 0.848170 -0.030161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368015 0.000000 3 N 1.277473 2.247305 0.000000 4 C 2.123375 2.244614 1.400736 0.000000 5 C 2.208206 1.393554 2.329835 1.460244 0.000000 6 O 3.352920 2.275942 3.506653 2.439670 1.194319 7 C 1.480580 2.418911 2.475725 3.582082 3.594394 8 H 2.121522 2.681420 3.194961 4.156420 3.946437 9 H 2.120303 2.732865 3.153888 4.134299 3.973530 10 H 2.106290 3.323490 2.618081 3.948868 4.312856 11 C 3.427011 3.559881 2.440312 1.351769 2.506903 12 S 4.828673 4.531861 4.063866 2.735456 3.181994 13 S 4.321041 4.894954 3.068886 2.705453 4.107309 14 C 5.870664 6.176834 4.689292 3.942188 5.105693 15 C 6.040904 6.037941 5.020388 3.948017 4.786317 16 H 6.667335 7.080614 5.438936 4.837453 6.064909 17 H 6.157026 6.438453 5.011974 4.275385 5.374108 18 H 6.276554 6.291899 5.277366 4.273270 5.091810 19 H 6.968568 6.861521 5.988518 4.850102 5.547378 6 7 8 9 10 6 O 0.000000 7 C 4.657914 0.000000 8 H 4.890675 1.092223 0.000000 9 H 4.939575 1.092858 1.764959 0.000000 10 H 5.454332 1.088092 1.785663 1.782876 0.000000 11 C 3.084193 4.842097 5.446159 5.399662 5.054389 12 S 3.080335 6.303837 6.803659 6.781926 6.668424 13 S 4.821302 5.496969 6.210044 6.112039 5.357340 14 C 5.470211 7.161137 7.790807 7.780907 7.109309 15 C 4.855046 7.449176 8.075813 7.939797 7.598026 16 H 6.468998 7.882748 8.580292 8.467777 7.726821 17 H 5.697390 7.432301 7.936945 8.162536 7.377714 18 H 5.174467 7.645910 8.376274 8.008401 7.787274 19 H 5.441421 8.401241 8.963415 8.916500 8.583750 11 12 13 14 15 11 C 0.000000 12 S 1.751707 0.000000 13 S 1.752992 2.975284 0.000000 14 C 2.633293 2.711651 1.821971 0.000000 15 C 2.629920 1.824413 2.704213 1.516134 0.000000 16 H 3.564605 3.686523 2.388242 1.091060 2.167208 17 H 3.054249 3.033957 2.412379 1.091061 2.166998 18 H 3.049127 2.411872 3.024696 2.166545 1.091103 19 H 3.560973 2.388040 3.681088 2.168691 1.091067 16 17 18 19 16 H 0.000000 17 H 1.780471 0.000000 18 H 2.435173 3.068629 0.000000 19 H 2.645297 2.437602 1.780168 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5016838 0.4934544 0.3760227 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.1530447059 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.1444008834 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51711326 A.U. after 9 cycles Convg = 0.5774D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002704 0.000000321 0.000008628 2 8 -0.000000929 -0.000000126 0.000007404 3 7 0.000001453 -0.000001993 0.000015754 4 6 0.000000125 -0.000003277 0.000019135 5 6 -0.000000201 -0.000000966 0.000017100 6 8 -0.000000271 -0.000004485 0.000020765 7 6 -0.000020505 0.000018259 -0.000007353 8 1 -0.000025643 -0.000043991 -0.000099422 9 1 0.000058067 0.000089137 -0.000016669 10 1 -0.000011441 -0.000052777 0.000071895 11 6 -0.000001404 -0.000002975 0.000014332 12 16 -0.000003684 -0.000004970 0.000017128 13 16 -0.000001484 0.000000132 0.000002011 14 6 0.000002619 0.000002649 -0.000012796 15 6 -0.000003442 -0.000001624 -0.000002631 16 1 0.000000426 0.000003895 -0.000026754 17 1 0.000015365 0.000011412 -0.000008912 18 1 -0.000013164 -0.000009453 -0.000011390 19 1 0.000001408 0.000000834 -0.000008225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099422 RMS 0.000025434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000573 Magnitude of corrector gradient = 0.0001758538 Magnitude of analytic gradient = 0.0001920207 Magnitude of difference = 0.0000615783 Angle between gradients (degrees)= 18.6081 Pt 72 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.596458 -0.067762 0.018024 2 8 0 2.533269 1.292407 0.149973 3 7 0 1.478811 -0.679158 -0.076806 4 6 0 0.510788 0.330244 0.001314 5 6 0 1.179225 1.621558 0.135550 6 8 0 0.782661 2.745396 0.213755 7 6 0 3.953043 -0.660754 0.006974 8 1 0 4.559106 -0.200388 -0.776524 9 1 0 4.449629 -0.477713 0.963224 10 1 0 3.874129 -1.732281 -0.165555 11 6 0 -0.824928 0.124003 -0.023387 12 16 0 -1.995566 1.424987 0.050925 13 16 0 -1.477968 -1.499827 -0.121783 14 6 0 -3.187677 -0.959506 -0.445076 15 6 0 -3.423693 0.323791 0.326998 16 1 0 -3.852374 -1.755816 -0.106769 17 1 0 -3.320286 -0.808876 -1.517509 18 1 0 -3.523148 0.131498 1.396396 19 1 0 -4.311479 0.848200 -0.029722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368014 0.000000 3 N 1.277471 2.247304 0.000000 4 C 2.123372 2.244613 1.400737 0.000000 5 C 2.208203 1.393550 2.329837 1.460246 0.000000 6 O 3.352913 2.275933 3.506654 2.439674 1.194316 7 C 1.480569 2.418893 2.475718 3.582070 3.594376 8 H 2.121529 2.681576 3.194846 4.156379 3.946512 9 H 2.120308 2.732606 3.154045 4.134312 3.973351 10 H 2.106364 3.323583 2.618109 3.948914 4.312935 11 C 3.427006 3.559875 2.440314 1.351770 2.506903 12 S 4.828671 4.531857 4.063869 2.735458 3.181996 13 S 4.321030 4.894940 3.068886 2.705450 4.107303 14 C 5.870765 6.176925 4.689384 3.942252 5.105766 15 C 6.040777 6.037793 5.020309 3.947942 4.786199 16 H 6.667274 7.080538 5.438899 4.837407 6.064847 17 H 6.157513 6.438943 5.012363 4.275692 5.374496 18 H 6.276080 6.291380 5.277033 4.272983 5.091397 19 H 6.968562 6.861500 5.988531 4.850103 5.547362 6 7 8 9 10 6 O 0.000000 7 C 4.657889 0.000000 8 H 4.890790 1.092300 0.000000 9 H 4.939310 1.092939 1.765111 0.000000 10 H 5.454415 1.088194 1.785826 1.783055 0.000000 11 C 3.084199 4.842083 5.446124 5.399668 5.054418 12 S 3.080348 6.303823 6.803693 6.781820 6.668472 13 S 4.821301 5.496953 6.209951 6.112148 5.357321 14 C 5.470278 7.161248 7.790941 7.780994 7.109459 15 C 4.854937 7.449025 8.075741 7.939546 7.597911 16 H 6.468941 7.882679 8.580264 8.467685 7.726763 17 H 5.697745 7.432853 7.937514 8.163044 7.378351 18 H 5.174079 7.645363 8.375831 8.007743 7.786724 19 H 5.441406 8.401227 8.963511 8.916333 8.583794 11 12 13 14 15 11 C 0.000000 12 S 1.751706 0.000000 13 S 1.752988 2.975276 0.000000 14 C 2.633323 2.711632 1.821969 0.000000 15 C 2.629879 1.824389 2.704225 1.516130 0.000000 16 H 3.564562 3.686477 2.388213 1.091048 2.167184 17 H 3.054419 3.033976 2.412385 1.091049 2.166987 18 H 3.048972 2.411828 3.024706 2.166530 1.091091 19 H 3.560975 2.388021 3.681099 2.168698 1.091063 16 17 18 19 16 H 0.000000 17 H 1.780450 0.000000 18 H 2.435129 3.068599 0.000000 19 H 2.645300 2.437597 1.780152 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5016843 0.4934561 0.3760245 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.1539249824 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.1452810460 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51711324 A.U. after 9 cycles Convg = 0.7329D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001740 -0.000001574 0.000008956 2 8 0.000001313 -0.000000803 0.000006052 3 7 -0.000002496 -0.000002303 0.000017908 4 6 -0.000000827 -0.000002091 0.000020551 5 6 -0.000001197 -0.000002601 0.000016756 6 8 -0.000001685 -0.000001584 0.000019868 7 6 0.000019403 -0.000011609 -0.000007012 8 1 -0.000045866 -0.000068804 -0.000061682 9 1 0.000039806 0.000076329 -0.000066542 10 1 -0.000003985 0.000015783 0.000081472 11 6 0.000000509 -0.000001484 0.000015959 12 16 0.000002730 0.000000741 0.000016669 13 16 -0.000000021 -0.000000999 0.000004234 14 6 0.000004024 0.000004170 -0.000010735 15 6 -0.000004946 -0.000002966 -0.000005726 16 1 -0.000005207 -0.000002026 -0.000025474 17 1 0.000015961 0.000012696 -0.000017391 18 1 -0.000015130 -0.000011410 -0.000003690 19 1 -0.000000645 0.000000533 -0.000010173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081472 RMS 0.000024484 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000247 Magnitude of corrector gradient = 0.0001824151 Magnitude of analytic gradient = 0.0001848499 Magnitude of difference = 0.0000523294 Angle between gradients (degrees)= 16.3657 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000434556 Current lowest Hessian eigenvalue = 0.0000370122 Pt 72 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09962 NET REACTION COORDINATE UP TO THIS POINT = 6.92307 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.596471 -0.067974 0.020535 2 8 0 2.533183 1.292250 0.152041 3 7 0 1.478791 -0.679739 -0.071556 4 6 0 0.510666 0.329492 0.007568 5 6 0 1.179014 1.620945 0.140831 6 8 0 0.782217 2.744636 0.220102 7 6 0 3.953296 -0.660241 0.004425 8 1 0 4.547830 -0.217529 -0.799050 9 1 0 4.463766 -0.454132 0.949344 10 1 0 3.872458 -1.735920 -0.143059 11 6 0 -0.825043 0.123379 -0.018534 12 16 0 -1.995570 1.424477 0.056321 13 16 0 -1.478295 -1.500159 -0.120622 14 6 0 -3.186667 -0.958531 -0.448821 15 6 0 -3.424852 0.322989 0.325513 16 1 0 -3.852948 -1.755445 -0.115005 17 1 0 -3.315212 -0.805138 -1.521399 18 1 0 -3.527720 0.128189 1.394157 19 1 0 -4.311386 0.848452 -0.032792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368031 0.000000 3 N 1.277476 2.247327 0.000000 4 C 2.123377 2.244627 1.400741 0.000000 5 C 2.208190 1.393535 2.329833 1.460240 0.000000 6 O 3.352927 2.275948 3.506655 2.439638 1.194326 7 C 1.480545 2.418829 2.475748 3.582078 3.594309 8 H 2.121766 2.691247 3.187771 4.153139 3.951239 9 H 2.120989 2.722626 3.162785 4.138600 3.968531 10 H 2.106407 3.324238 2.617303 3.948451 4.313210 11 C 3.427083 3.559920 2.440381 1.351769 2.506859 12 S 4.828615 4.531693 4.063897 2.735432 3.181780 13 S 4.321435 4.895289 3.069179 2.705554 4.107425 14 C 5.870100 6.176061 4.688982 3.941771 5.104954 15 C 6.041705 6.038853 5.020841 3.948346 4.786897 16 H 6.667903 7.081132 5.439345 4.837676 6.065155 17 H 6.153776 6.434528 5.010013 4.273460 5.370936 18 H 6.279413 6.295429 5.278846 4.274542 5.094359 19 H 6.968584 6.861431 5.988574 4.850065 5.547196 6 7 8 9 10 6 O 0.000000 7 C 4.657837 0.000000 8 H 4.898259 1.093177 0.000000 9 H 4.931300 1.093587 1.766332 0.000000 10 H 5.454985 1.088747 1.786606 1.784928 0.000000 11 C 3.084026 4.842221 5.439962 5.407569 5.053614 12 S 3.079894 6.303788 6.800289 6.785992 6.667954 13 S 4.821234 5.497571 6.198354 6.127569 5.355992 14 C 5.469273 7.160550 7.777801 7.793485 7.108380 15 C 4.855401 7.450296 8.069725 7.951314 7.596671 16 H 6.468987 7.883602 8.567741 8.484927 7.725482 17 H 5.694089 7.428347 7.917986 8.169472 7.377586 18 H 5.176848 7.649743 8.375213 8.025011 7.784637 19 H 5.440980 8.401339 8.955958 8.925503 8.582916 11 12 13 14 15 11 C 0.000000 12 S 1.751740 0.000000 13 S 1.753009 2.975295 0.000000 14 C 2.633049 2.711570 1.821979 0.000000 15 C 2.630061 1.824442 2.704069 1.516120 0.000000 16 H 3.564758 3.686613 2.388342 1.091071 2.167305 17 H 3.053144 3.033453 2.412362 1.091090 2.166973 18 H 3.049620 2.411981 3.024271 2.166529 1.091114 19 H 3.560972 2.388043 3.681045 2.168700 1.091071 16 17 18 19 16 H 0.000000 17 H 1.780502 0.000000 18 H 2.435451 3.068668 0.000000 19 H 2.645223 2.437760 1.780195 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5018274 0.4934290 0.3760138 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.1450096873 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.1363652254 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51712675 A.U. after 12 cycles Convg = 0.4539D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008447 0.000021617 0.000008727 2 8 -0.000012137 0.000002004 0.000002678 3 7 0.000004576 -0.000000922 0.000014154 4 6 0.000002268 -0.000005965 0.000014362 5 6 0.000001648 0.000001419 0.000010872 6 8 -0.000000171 -0.000003768 0.000012608 7 6 0.000378300 -0.000070912 0.000005953 8 1 -0.000281262 -0.000265497 0.000335072 9 1 -0.000187746 -0.000070935 -0.000486627 10 1 0.000085116 0.000393305 0.000103411 11 6 -0.000003437 -0.000003878 0.000011862 12 16 -0.000007550 -0.000008290 0.000012519 13 16 -0.000003170 0.000001585 0.000004740 14 6 0.000000623 -0.000000719 -0.000011217 15 6 -0.000001113 -0.000000883 -0.000001208 16 1 0.000008317 0.000010505 -0.000020207 17 1 0.000014542 0.000004284 0.000007049 18 1 -0.000010407 -0.000003436 -0.000016729 19 1 0.000003155 0.000000485 -0.000008018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486627 RMS 0.000123064 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 40 WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.596468 -0.067849 0.019306 2 8 0 2.533226 1.292349 0.151010 3 7 0 1.478802 -0.679441 -0.074057 4 6 0 0.510724 0.329868 0.004599 5 6 0 1.179115 1.621259 0.138284 6 8 0 0.782432 2.745024 0.217019 7 6 0 3.953175 -0.660484 0.005626 8 1 0 4.553396 -0.208971 -0.787641 9 1 0 4.456652 -0.466129 0.956032 10 1 0 3.873385 -1.733895 -0.154498 11 6 0 -0.824987 0.123687 -0.020811 12 16 0 -1.995579 1.424721 0.053764 13 16 0 -1.478125 -1.499997 -0.121092 14 6 0 -3.187126 -0.959010 -0.447013 15 6 0 -3.424311 0.323365 0.326217 16 1 0 -3.852660 -1.755636 -0.111071 17 1 0 -3.317571 -0.806949 -1.519528 18 1 0 -3.525580 0.129776 1.395220 19 1 0 -4.311436 0.848312 -0.031365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368021 0.000000 3 N 1.277473 2.247314 0.000000 4 C 2.123375 2.244620 1.400738 0.000000 5 C 2.208196 1.393542 2.329833 1.460243 0.000000 6 O 3.352919 2.275940 3.506653 2.439656 1.194321 7 C 1.480560 2.418873 2.475728 3.582076 3.594351 8 H 2.121473 2.686282 3.191186 4.154658 3.948778 9 H 2.120464 2.727613 3.158191 4.136325 3.970913 10 H 2.106285 3.323780 2.617704 3.948661 4.312989 11 C 3.427047 3.559900 2.440347 1.351770 2.506882 12 S 4.828649 4.531783 4.063885 2.735448 3.181895 13 S 4.321234 4.895117 3.069030 2.705499 4.107364 14 C 5.870399 6.176462 4.689152 3.941987 5.105333 15 C 6.041276 6.038366 5.020593 3.948162 4.786583 16 H 6.667598 7.080850 5.439122 4.837544 6.065011 17 H 6.155497 6.436581 5.011072 4.274478 5.372590 18 H 6.277871 6.293550 5.278016 4.273829 5.092992 19 H 6.968576 6.861474 5.988549 4.850084 5.547286 6 7 8 9 10 6 O 0.000000 7 C 4.657873 0.000000 8 H 4.894445 1.092429 0.000000 9 H 4.935336 1.092947 1.765186 0.000000 10 H 5.454606 1.088217 1.785687 1.783453 0.000000 11 C 3.084115 4.842154 5.442949 5.403500 5.054027 12 S 3.080129 6.303814 6.801910 6.783855 6.668206 13 S 4.821269 5.497259 6.204053 6.119694 5.356723 14 C 5.469753 7.160859 7.784232 7.787093 7.108926 15 C 4.855207 7.449700 8.072661 7.945410 7.597353 16 H 6.468976 7.883148 8.573896 8.476214 7.726198 17 H 5.695800 7.430431 7.927507 8.165972 7.377831 18 H 5.175582 7.647696 8.375529 8.016484 7.785858 19 H 5.441204 8.401288 8.959634 8.920879 8.583371 11 12 13 14 15 11 C 0.000000 12 S 1.751724 0.000000 13 S 1.752996 2.975283 0.000000 14 C 2.633170 2.711593 1.821971 0.000000 15 C 2.629978 1.824415 2.704141 1.516123 0.000000 16 H 3.564661 3.686542 2.388277 1.091057 2.167245 17 H 3.053721 3.033688 2.412364 1.091066 2.166975 18 H 3.049325 2.411906 3.024473 2.166525 1.091100 19 H 3.560972 2.388030 3.681068 2.168698 1.091066 16 17 18 19 16 H 0.000000 17 H 1.780471 0.000000 18 H 2.435297 3.068628 0.000000 19 H 2.645255 2.437680 1.780171 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5017638 0.4934431 0.3760191 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 892.1529971646 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 892.1443532601 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.51712136 A.U. after 10 cycles Convg = 0.9383D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001206 0.000002110 0.000006854 2 8 -0.000002524 0.000000117 0.000004919 3 7 0.000001433 -0.000001296 0.000014833 4 6 -0.000000068 -0.000002694 0.000017280 5 6 -0.000000348 -0.000001327 0.000014009 6 8 -0.000001371 -0.000002173 0.000016589 7 6 0.000043826 -0.000005710 -0.000005737 8 1 -0.000063709 -0.000076186 -0.000014930 9 1 0.000013744 0.000050501 -0.000094322 10 1 0.000008176 0.000037423 0.000069382 11 6 -0.000000825 -0.000002208 0.000013611 12 16 -0.000001529 -0.000002842 0.000014337 13 16 -0.000001598 -0.000000617 0.000004424 14 6 0.000002527 0.000001822 -0.000010345 15 6 -0.000002464 -0.000001936 -0.000004058 16 1 0.000000661 0.000003092 -0.000021950 17 1 0.000014652 0.000008635 -0.000006886 18 1 -0.000012735 -0.000007515 -0.000008641 19 1 0.000000947 0.000000806 -0.000009370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094322 RMS 0.000024012 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000005171 Magnitude of corrector gradient = 0.0001498781 Magnitude of analytic gradient = 0.0001812891 Magnitude of difference = 0.0001074102 Angle between gradients (degrees)= 36.3070 Pt 73 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04997 NET REACTION COORDINATE UP TO THIS POINT = 6.97305 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001415 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.655212 -0.963172 0.027266 2 8 0 2.566476 1.805746 -0.016681 3 7 0 1.506281 -1.007669 0.024028 4 6 0 0.346090 0.781737 -0.021606 5 6 0 1.363736 1.834418 -0.033286 6 8 0 0.448928 2.703566 -0.061229 7 6 0 4.100257 -0.886764 0.031732 8 1 0 4.362297 0.172456 0.008611 9 1 0 4.493225 -1.351634 0.936521 10 1 0 4.501699 -1.393793 -0.846249 11 6 0 -0.910199 0.371699 -0.002224 12 16 0 -2.214032 1.557435 -0.022551 13 16 0 -1.415997 -1.319821 0.047295 14 6 0 -3.159250 -0.955463 -0.346665 15 6 0 -3.529084 0.347727 0.331606 16 1 0 -3.754923 -1.788943 0.030600 17 1 0 -3.278628 -0.887722 -1.428969 18 1 0 -3.625166 0.220661 1.410753 19 1 0 -4.456921 0.759534 -0.068951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.770688 0.000000 3 N 1.149796 3.006821 0.000000 4 C 2.894675 2.445145 2.133097 0.000000 5 C 3.081897 1.203196 2.846237 1.464199 0.000000 6 O 4.280243 2.300451 3.859861 1.924986 1.262170 7 C 1.447071 3.099102 2.596803 4.108590 3.859742 8 H 2.050399 2.427601 3.090268 4.062272 3.428591 9 H 2.087089 3.819686 3.142100 4.761094 4.570028 10 H 2.087577 3.830185 3.143088 4.762569 4.574830 11 C 3.807218 3.760847 2.782575 1.321654 2.703941 12 S 5.483199 4.786956 4.519144 2.675057 3.588490 13 S 4.086850 5.062940 2.938995 2.743400 4.205073 14 C 5.826478 6.365305 4.680526 3.925676 5.323443 15 C 6.329027 6.277179 5.223658 3.915366 5.126703 16 H 6.463106 7.272146 5.318901 4.840395 6.271643 17 H 6.110382 6.588974 5.002095 4.231589 5.559634 18 H 6.539009 6.548778 5.455598 4.258795 5.438622 19 H 7.318430 7.101085 6.220244 4.803296 5.919181 6 7 8 9 10 6 O 0.000000 7 C 5.121651 0.000000 8 H 4.661099 1.091397 0.000000 9 H 5.813475 1.090491 1.789137 0.000000 10 H 5.816319 1.090452 1.789792 1.783288 0.000000 11 C 2.699687 5.166193 5.276270 5.748749 5.754823 12 S 2.899390 6.771063 6.720657 7.373588 7.381685 13 S 4.435918 5.533249 5.968004 5.975839 5.985234 14 C 5.146738 7.269687 7.613940 7.769421 7.689725 15 C 4.639921 7.734386 7.899932 8.222602 8.301428 16 H 6.153327 7.906818 8.350858 8.309265 8.312450 17 H 5.353759 7.522074 7.846932 8.137104 7.818515 18 H 4.992974 7.925292 8.109740 8.282831 8.587576 19 H 5.276995 8.714685 8.839077 9.250575 9.246507 11 12 13 14 15 11 C 0.000000 12 S 1.762488 0.000000 13 S 1.766217 2.986694 0.000000 14 C 2.634052 2.704283 1.823977 0.000000 15 C 2.640184 1.821588 2.706784 1.514969 0.000000 16 H 3.572381 3.684484 2.385566 1.091716 2.169554 17 H 3.038289 3.014991 2.415670 1.090973 2.165337 18 H 3.064369 2.415083 3.018696 2.165378 1.090841 19 H 3.568488 2.381040 3.685709 2.168476 1.091290 16 17 18 19 16 H 0.000000 17 H 1.780281 0.000000 18 H 2.441345 3.067999 0.000000 19 H 2.645269 2.439564 1.780934 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2853840 0.4722524 0.3494880 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 860.0254746224 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 860.0167907713 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.38850378 A.U. after 19 cycles Convg = 0.8839D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000423211 -0.001083915 0.000047157 2 8 0.000769117 0.000654226 -0.000019943 3 7 0.000722479 -0.002999363 0.000211059 4 6 -0.001676558 0.004299449 -0.000227306 5 6 0.000937747 -0.000928328 -0.000038998 6 8 -0.000992442 -0.001792792 0.000150210 7 6 0.000429608 0.000034134 -0.000005327 8 1 0.000284923 0.000055562 -0.000005714 9 1 0.000398470 0.000049811 -0.000015361 10 1 0.000400391 0.000049358 0.000006732 11 6 -0.000514397 0.000944935 -0.000081840 12 16 -0.001114387 0.000342331 -0.000125217 13 16 0.000437162 0.000629944 -0.000152501 14 6 0.000109119 0.000053213 0.000031924 15 6 -0.000346213 -0.000057936 0.000049129 16 1 0.000226276 -0.000024028 0.000028268 17 1 0.000013885 0.000021115 0.000030722 18 1 -0.000135741 -0.000044395 0.000057972 19 1 -0.000372651 -0.000203321 0.000059035 ------------------------------------------------------------------- Cartesian Forces: Max 0.004299449 RMS 0.000872568 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.654955 -0.962988 0.027271 2 8 0 2.566711 1.805754 -0.016685 3 7 0 1.506023 -1.006854 0.024051 4 6 0 0.346312 0.782017 -0.021647 5 6 0 1.363897 1.833878 -0.033294 6 8 0 0.448565 2.702760 -0.061181 7 6 0 4.100137 -0.886832 0.031732 8 1 0 4.362245 0.172427 0.008611 9 1 0 4.493241 -1.351630 0.936514 10 1 0 4.501715 -1.393786 -0.846246 11 6 0 -0.909964 0.371769 -0.002240 12 16 0 -2.213997 1.557459 -0.022580 13 16 0 -1.415871 -1.319682 0.047278 14 6 0 -3.159209 -0.955469 -0.346659 15 6 0 -3.529097 0.347722 0.331608 16 1 0 -3.754865 -1.788956 0.030608 17 1 0 -3.278622 -0.887725 -1.428965 18 1 0 -3.625201 0.220653 1.410763 19 1 0 -4.456977 0.759482 -0.068937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.770496 0.000000 3 N 1.149774 3.006240 0.000000 4 C 2.894351 2.445043 2.132387 0.000000 5 C 3.081064 1.203258 2.844863 1.463567 0.000000 6 O 4.279450 2.300684 3.858331 1.923870 1.262366 7 C 1.447194 3.098993 2.596901 4.108419 3.859210 8 H 2.050452 2.427413 3.090137 4.062047 3.428157 9 H 2.087358 3.819578 3.142441 4.761044 4.569549 10 H 2.087856 3.830074 3.143455 4.762505 4.574342 11 C 3.806718 3.760824 2.781778 1.321707 2.703548 12 S 5.482867 4.787155 4.518453 2.675162 3.588572 13 S 4.086472 5.062944 2.938684 2.743570 4.204586 14 C 5.826181 6.365485 4.680220 3.925961 5.323265 15 C 6.328750 6.277423 5.223208 3.915635 5.126715 16 H 6.462819 7.272310 5.318709 4.840690 6.271422 17 H 6.110125 6.589179 5.001827 4.231870 5.559496 18 H 6.538763 6.549041 5.455200 4.259090 5.438649 19 H 7.318178 7.101381 6.219803 4.803575 5.919305 6 7 8 9 10 6 O 0.000000 7 C 5.121307 0.000000 8 H 4.660938 1.091452 0.000000 9 H 5.813165 1.090503 1.789110 0.000000 10 H 5.816017 1.090465 1.789764 1.783278 0.000000 11 C 2.698628 5.165883 5.275988 5.748565 5.754634 12 S 2.898696 6.770952 6.720583 7.373581 7.381671 13 S 4.434853 5.532987 5.967789 5.975731 5.985123 14 C 5.145889 7.269525 7.613845 7.769394 7.689699 15 C 4.639211 7.734291 7.899894 8.222628 8.301454 16 H 6.152459 7.906635 8.350747 8.309222 8.312409 17 H 5.352974 7.521949 7.846871 8.137110 7.818524 18 H 4.992299 7.925219 8.109726 8.282880 8.587623 19 H 5.276431 8.714625 8.839079 9.250629 9.246564 11 12 13 14 15 11 C 0.000000 12 S 1.762604 0.000000 13 S 1.766183 2.986608 0.000000 14 C 2.634253 2.704304 1.824025 0.000000 15 C 2.640433 1.821648 2.706807 1.514982 0.000000 16 H 3.572572 3.684507 2.385663 1.091713 2.169554 17 H 3.038488 3.015007 2.415724 1.090978 2.165337 18 H 3.064625 2.415165 3.018752 2.165397 1.090852 19 H 3.568763 2.381150 3.685751 2.168499 1.091304 16 17 18 19 16 H 0.000000 17 H 1.780274 0.000000 18 H 2.441345 3.068008 0.000000 19 H 2.645261 2.439567 1.780927 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2857901 0.4722703 0.3495277 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 860.0698249992 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 860.0611415321 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.38850457 A.U. after 10 cycles Convg = 0.9371D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000562442 -0.001080471 0.000048898 2 8 0.000651982 0.000674821 -0.000024196 3 7 0.000716379 -0.003081591 0.000210533 4 6 -0.001877514 0.004177287 -0.000226171 5 6 0.001108294 -0.000762338 -0.000033400 6 8 -0.000915769 -0.001783432 0.000146143 7 6 0.000403645 0.000073433 -0.000006784 8 1 0.000272542 0.000023980 -0.000004879 9 1 0.000373050 0.000045270 -0.000019879 10 1 0.000373995 0.000044971 0.000011502 11 6 -0.000577330 0.000985292 -0.000084588 12 16 -0.001091386 0.000308611 -0.000114994 13 16 0.000440657 0.000606511 -0.000154659 14 6 0.000125229 0.000072230 0.000034348 15 6 -0.000328327 -0.000051593 0.000043928 16 1 0.000233447 -0.000029203 0.000031409 17 1 0.000018343 0.000019792 0.000033313 18 1 -0.000129293 -0.000041307 0.000051707 19 1 -0.000360386 -0.000202263 0.000057769 ------------------------------------------------------------------- Cartesian Forces: Max 0.004177287 RMS 0.000872681 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000623 Magnitude of corrector gradient = 0.0065763994 Magnitude of analytic gradient = 0.0065885987 Magnitude of difference = 0.0000651773 Angle between gradients (degrees)= 0.5573 Pt 74 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09988 NET REACTION COORDINATE UP TO THIS POINT = 0.09988 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.659346 -0.971637 0.027668 2 8 0 2.572073 1.811193 -0.016884 3 7 0 1.512020 -1.031785 0.025745 4 6 0 0.331329 0.815515 -0.023471 5 6 0 1.372541 1.827824 -0.033563 6 8 0 0.441330 2.688582 -0.060014 7 6 0 4.103381 -0.886200 0.031679 8 1 0 4.364455 0.172630 0.008570 9 1 0 4.496145 -1.351282 0.936359 10 1 0 4.504621 -1.393444 -0.846156 11 6 0 -0.914764 0.379737 -0.002922 12 16 0 -2.222798 1.559930 -0.023486 13 16 0 -1.412322 -1.314865 0.046031 14 6 0 -3.158186 -0.954893 -0.346382 15 6 0 -3.531714 0.347299 0.331959 16 1 0 -3.752955 -1.789199 0.030873 17 1 0 -3.278450 -0.887576 -1.428691 18 1 0 -3.626216 0.220324 1.411172 19 1 0 -4.459835 0.757849 -0.068488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.784555 0.000000 3 N 1.148902 3.034478 0.000000 4 C 2.935335 2.452009 2.192938 0.000000 5 C 3.081655 1.199763 2.863623 1.452237 0.000000 6 O 4.280711 2.304720 3.872321 1.876650 1.268369 7 C 1.446566 3.102127 2.595453 4.138508 3.850671 8 H 2.053560 2.428615 3.096336 4.084169 3.419501 9 H 2.084150 3.822561 3.136287 4.791866 4.561180 10 H 2.084833 3.833032 3.137939 4.792982 4.565829 11 C 3.821179 3.769257 2.807579 1.320255 2.707335 12 S 5.499707 4.801454 4.546238 2.660398 3.605320 13 S 4.086150 5.064741 2.938082 2.753847 4.199797 14 C 5.829568 6.371472 4.685639 3.926236 5.326242 15 C 6.337303 6.286564 5.237834 3.907513 5.135882 16 H 6.464210 7.278123 5.319179 4.844467 6.273572 17 H 6.114366 6.595845 5.008472 4.231510 5.563408 18 H 6.545467 6.556599 5.467052 4.251425 5.445997 19 H 7.326876 7.110550 6.234960 4.791723 5.929813 6 7 8 9 10 6 O 0.000000 7 C 5.118407 0.000000 8 H 4.661076 1.090786 0.000000 9 H 5.809887 1.090418 1.788978 0.000000 10 H 5.813028 1.090360 1.789634 1.783034 0.000000 11 C 2.678250 5.175478 5.283293 5.758178 5.764109 12 S 2.893574 6.782856 6.731830 7.385164 7.393062 13 S 4.413034 5.532354 5.965333 5.975282 5.984345 14 C 5.129662 7.271726 7.614947 7.771186 7.691599 15 C 4.628211 7.739920 7.904719 8.227819 8.306673 16 H 6.136026 7.908060 8.351144 8.310194 8.313444 17 H 5.338442 7.524900 7.848806 8.139584 7.821218 18 H 4.980122 7.929316 8.112976 8.286624 8.591291 19 H 5.267753 8.720183 8.844010 9.255687 9.251719 11 12 13 14 15 11 C 0.000000 12 S 1.761883 0.000000 13 S 1.766815 2.987666 0.000000 14 C 2.632895 2.702507 1.825269 0.000000 15 C 2.638489 1.819361 2.708573 1.515049 0.000000 16 H 3.572219 3.682526 2.388259 1.091851 2.168922 17 H 3.037419 3.013186 2.416571 1.091050 2.165398 18 H 3.062196 2.412958 3.020222 2.165452 1.090759 19 H 3.565781 2.376908 3.687356 2.169102 1.091017 16 17 18 19 16 H 0.000000 17 H 1.780002 0.000000 18 H 2.441202 3.068095 0.000000 19 H 2.645186 2.439928 1.781362 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2850383 0.4711558 0.3488607 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 859.7128494320 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 859.7041511225 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.38947702 A.U. after 14 cycles Convg = 0.5705D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000767140 -0.001962986 0.000093319 2 8 0.001532855 0.001300040 -0.000043678 3 7 0.001360592 -0.005483097 0.000391903 4 6 -0.003345707 0.008271760 -0.000425853 5 6 0.002027026 -0.001935388 -0.000070645 6 8 -0.001931464 -0.003668743 0.000299700 7 6 0.000760913 0.000052106 -0.000011192 8 1 0.000507469 0.000090642 -0.000011359 9 1 0.000732580 0.000085111 -0.000028462 10 1 0.000732095 0.000084387 0.000009686 11 6 -0.000938714 0.001800909 -0.000162560 12 16 -0.002177989 0.000618343 -0.000231513 13 16 0.000822235 0.001248902 -0.000300947 14 6 0.000234180 0.000113912 0.000063678 15 6 -0.000627517 -0.000115640 0.000086621 16 1 0.000460089 -0.000052922 0.000061595 17 1 0.000042151 0.000046285 0.000068456 18 1 -0.000248527 -0.000085126 0.000100005 19 1 -0.000709409 -0.000408496 0.000111247 ------------------------------------------------------------------- Cartesian Forces: Max 0.008271760 RMS 0.001678374 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.659122 -0.971455 0.027667 2 8 0 2.572313 1.811198 -0.016885 3 7 0 1.511817 -1.031039 0.025730 4 6 0 0.331502 0.815775 -0.023464 5 6 0 1.372690 1.827300 -0.033565 6 8 0 0.441096 2.687970 -0.059979 7 6 0 4.103295 -0.886280 0.031680 8 1 0 4.364393 0.172624 0.008569 9 1 0 4.496176 -1.351281 0.936363 10 1 0 4.504650 -1.393444 -0.846164 11 6 0 -0.914547 0.379711 -0.002928 12 16 0 -2.222824 1.559924 -0.023506 13 16 0 -1.412301 -1.314755 0.046027 14 6 0 -3.158181 -0.954899 -0.346383 15 6 0 -3.531719 0.347288 0.331958 16 1 0 -3.752936 -1.789202 0.030875 17 1 0 -3.278448 -0.887564 -1.428688 18 1 0 -3.626227 0.220314 1.411173 19 1 0 -4.459870 0.757814 -0.068478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.784363 0.000000 3 N 1.148853 3.033937 0.000000 4 C 2.935067 2.451967 2.192324 0.000000 5 C 3.080858 1.199847 2.862337 1.451674 0.000000 6 O 4.280036 2.304924 3.871022 1.875755 1.268588 7 C 1.446689 3.102040 2.595525 4.138412 3.850193 8 H 2.053590 2.428400 3.096174 4.083978 3.419067 9 H 2.084410 3.822461 3.136592 4.791859 4.560736 10 H 2.085097 3.832930 3.138246 4.792979 4.565379 11 C 3.820693 3.769289 2.806827 1.320308 2.707011 12 S 5.499444 4.801721 4.545663 2.660515 3.605455 13 S 4.085912 5.064848 2.937919 2.754058 4.199407 14 C 5.829340 6.371689 4.685418 3.926506 5.326094 15 C 6.337049 6.286806 5.237443 3.907721 5.135880 16 H 6.463992 7.278319 5.319065 4.844738 6.273378 17 H 6.114143 6.596052 5.008249 4.231756 5.563267 18 H 6.545229 6.556841 5.466702 4.251633 5.445994 19 H 7.326640 7.110828 6.234574 4.791934 5.929905 6 7 8 9 10 6 O 0.000000 7 C 5.118141 0.000000 8 H 4.660894 1.090863 0.000000 9 H 5.809641 1.090428 1.788982 0.000000 10 H 5.812787 1.090371 1.789638 1.783046 0.000000 11 C 2.677514 5.175198 5.283014 5.757997 5.763925 12 S 2.893145 6.782827 6.731795 7.385217 7.393108 13 S 4.412270 5.532232 5.965223 5.975293 5.984355 14 C 5.129065 7.271635 7.614882 7.771212 7.691624 15 C 4.627706 7.739851 7.904662 8.227852 8.306705 16 H 6.135407 7.907947 8.351065 8.310206 8.313456 17 H 5.337866 7.524813 7.848741 8.139612 7.821245 18 H 4.979632 7.929254 8.112928 8.286664 8.591330 19 H 5.267356 8.720142 8.843981 9.255741 9.251774 11 12 13 14 15 11 C 0.000000 12 S 1.762076 0.000000 13 S 1.766741 2.987568 0.000000 14 C 2.633066 2.702494 1.825262 0.000000 15 C 2.638709 1.819353 2.708519 1.515047 0.000000 16 H 3.572362 3.682504 2.388284 1.091841 2.168911 17 H 3.037566 3.013150 2.416564 1.091047 2.165382 18 H 3.062401 2.412965 3.020188 2.165456 1.090761 19 H 3.566030 2.376926 3.687321 2.169103 1.091029 16 17 18 19 16 H 0.000000 17 H 1.780004 0.000000 18 H 2.441195 3.068087 0.000000 19 H 2.645168 2.439917 1.781358 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2853839 0.4711608 0.3488889 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 859.7471360399 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 859.7384380995 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.38947863 A.U. after 11 cycles Convg = 0.4561D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000972037 -0.001962303 0.000093432 2 8 0.001379782 0.001295973 -0.000048359 3 7 0.001280821 -0.005558843 0.000392942 4 6 -0.003548799 0.008172076 -0.000427168 5 6 0.002227064 -0.001723410 -0.000064638 6 8 -0.001851437 -0.003720612 0.000297773 7 6 0.000729545 0.000109706 -0.000012563 8 1 0.000496548 0.000044480 -0.000010232 9 1 0.000709548 0.000080849 -0.000033767 10 1 0.000708308 0.000080448 0.000015350 11 6 -0.001009888 0.001876783 -0.000165187 12 16 -0.002116327 0.000582961 -0.000228610 13 16 0.000850249 0.001207601 -0.000298578 14 6 0.000243866 0.000134088 0.000065041 15 6 -0.000629261 -0.000109827 0.000083735 16 1 0.000462506 -0.000060124 0.000063636 17 1 0.000042455 0.000044349 0.000065800 18 1 -0.000246121 -0.000085183 0.000099005 19 1 -0.000700897 -0.000409012 0.000112390 ------------------------------------------------------------------- Cartesian Forces: Max 0.008172076 RMS 0.001680314 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000001551 Magnitude of corrector gradient = 0.0126653851 Magnitude of analytic gradient = 0.0126860951 Magnitude of difference = 0.0002127282 Angle between gradients (degrees)= 0.9570 Pt 75 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 0.19983 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.663071 -0.979569 0.028054 2 8 0 2.578259 1.816611 -0.017095 3 7 0 1.517362 -1.054197 0.027368 4 6 0 0.316723 0.849810 -0.025252 5 6 0 1.381865 1.820181 -0.033824 6 8 0 0.433451 2.672290 -0.058730 7 6 0 4.106296 -0.885774 0.031626 8 1 0 4.366452 0.172764 0.008527 9 1 0 4.499048 -1.350950 0.936201 10 1 0 4.507514 -1.393113 -0.846079 11 6 0 -0.919007 0.387668 -0.003616 12 16 0 -2.231630 1.562333 -0.024459 13 16 0 -1.408680 -1.309764 0.044779 14 6 0 -3.157129 -0.954333 -0.346108 15 6 0 -3.534331 0.346835 0.332305 16 1 0 -3.750975 -1.789460 0.031141 17 1 0 -3.278261 -0.887381 -1.428411 18 1 0 -3.627247 0.219955 1.411582 19 1 0 -4.462781 0.756094 -0.068007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.797830 0.000000 3 N 1.148138 3.060885 0.000000 4 C 2.975705 2.459535 2.251566 0.000000 5 C 3.079597 1.196516 2.878220 1.440909 0.000000 6 O 4.279581 2.309571 3.881879 1.826521 1.275225 7 C 1.446274 3.104860 2.594410 4.168495 3.840442 8 H 2.056638 2.429099 3.102113 4.106072 3.409330 9 H 2.081698 3.825134 3.131212 4.822819 4.551247 10 H 2.082570 3.835566 3.133494 4.823607 4.555732 11 C 3.834270 3.777953 2.831224 1.319498 2.710538 12 S 5.515626 4.816611 4.572074 2.646090 3.622695 13 S 4.085152 5.066925 2.937234 2.765083 4.194028 14 C 5.832270 6.378170 4.690450 3.927535 5.328969 15 C 6.345055 6.296513 5.251236 3.900186 5.145268 16 H 6.464976 7.284591 5.319398 4.849237 6.275330 17 H 6.117942 6.603197 5.014491 4.232092 5.567094 18 H 6.551421 6.564962 5.477820 4.244539 5.453542 19 H 7.334816 7.120641 6.248869 4.780614 5.940819 6 7 8 9 10 6 O 0.000000 7 C 5.114467 0.000000 8 H 4.660541 1.090283 0.000000 9 H 5.805638 1.090367 1.788818 0.000000 10 H 5.809080 1.090292 1.789475 1.782799 0.000000 11 C 2.655500 5.184262 5.289840 5.767267 5.773046 12 S 2.887185 6.794533 6.742898 7.396764 7.404444 13 S 4.388726 5.531266 5.962496 5.974745 5.983472 14 C 5.111482 7.273564 7.615798 7.772945 7.693455 15 C 4.615620 7.745251 7.909330 8.233004 8.311876 16 H 6.117574 7.909068 8.351254 8.311095 8.314400 17 H 5.322038 7.527509 7.850498 8.142040 7.823884 18 H 4.966390 7.933133 8.116034 8.290380 8.594961 19 H 5.257850 8.725522 8.848812 9.260802 9.256926 11 12 13 14 15 11 C 0.000000 12 S 1.761605 0.000000 13 S 1.767314 2.988475 0.000000 14 C 2.632006 2.700669 1.826526 0.000000 15 C 2.637125 1.817071 2.710237 1.515112 0.000000 16 H 3.572273 3.680492 2.390949 1.091974 2.168270 17 H 3.036753 3.011249 2.417442 1.091117 2.165406 18 H 3.060306 2.410796 3.021627 2.165510 1.090674 19 H 3.563456 2.372752 3.688905 2.169706 1.090762 16 17 18 19 16 H 0.000000 17 H 1.779746 0.000000 18 H 2.441040 3.068150 0.000000 19 H 2.645060 2.440245 1.781781 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2852969 0.4700502 0.3482725 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 859.4760002967 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 859.4672872279 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.39099100 A.U. after 14 cycles Convg = 0.5244D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001155453 -0.002684979 0.000134846 2 8 0.002310776 0.001882048 -0.000067953 3 7 0.001451477 -0.006942381 0.000537845 4 6 -0.004474464 0.011344170 -0.000582699 5 6 0.002900490 -0.002966553 -0.000103406 6 8 -0.002777700 -0.005551310 0.000447798 7 6 0.001000508 0.000042454 -0.000015353 8 1 0.000674102 0.000107465 -0.000016661 9 1 0.001016591 0.000118384 -0.000043474 10 1 0.001012545 0.000117566 0.000014531 11 6 -0.001161400 0.002616070 -0.000242087 12 16 -0.003090506 0.000890625 -0.000352022 13 16 0.001174065 0.001822158 -0.000436536 14 6 0.000356292 0.000154440 0.000094535 15 6 -0.000912271 -0.000179723 0.000127225 16 1 0.000688690 -0.000087191 0.000092098 17 1 0.000068514 0.000069399 0.000098989 18 1 -0.000361907 -0.000132808 0.000146107 19 1 -0.001031254 -0.000619835 0.000166218 ------------------------------------------------------------------- Cartesian Forces: Max 0.011344170 RMS 0.002307165 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.662851 -0.979528 0.028061 2 8 0 2.578516 1.816705 -0.017100 3 7 0 1.517068 -1.053379 0.027365 4 6 0 0.317007 0.849934 -0.025246 5 6 0 1.381974 1.819633 -0.033835 6 8 0 0.433201 2.671666 -0.058685 7 6 0 4.106248 -0.885871 0.031627 8 1 0 4.366411 0.172772 0.008525 9 1 0 4.499121 -1.350947 0.936209 10 1 0 4.507584 -1.393109 -0.846092 11 6 0 -0.918751 0.387732 -0.003637 12 16 0 -2.231754 1.562384 -0.024501 13 16 0 -1.408657 -1.309582 0.044756 14 6 0 -3.157114 -0.954339 -0.346106 15 6 0 -3.534383 0.346809 0.332313 16 1 0 -3.750922 -1.789473 0.031149 17 1 0 -3.278255 -0.887369 -1.428404 18 1 0 -3.627278 0.219937 1.411594 19 1 0 -4.462866 0.756026 -0.067991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.797869 0.000000 3 N 1.148161 3.060397 0.000000 4 C 2.975358 2.459499 2.250669 0.000000 5 C 3.078925 1.196662 2.876837 1.440329 0.000000 6 O 4.279028 2.309776 3.880481 1.825740 1.275440 7 C 1.446436 3.104876 2.594596 4.168285 3.840013 8 H 2.056767 2.428938 3.102024 4.105771 3.408930 9 H 2.081963 3.825119 3.131643 4.822691 4.550842 10 H 2.082842 3.835549 3.133932 4.823480 4.555316 11 C 3.833834 3.777965 2.830367 1.319544 2.710090 12 S 5.515545 4.816993 4.571495 2.646463 3.622885 13 S 4.084898 5.067054 2.936972 2.765199 4.193541 14 C 5.832035 6.378431 4.690125 3.927833 5.328767 15 C 6.344876 6.296842 5.250779 3.900537 5.145274 16 H 6.464712 7.284822 5.319169 4.849504 6.275069 17 H 6.117722 6.603450 5.014174 4.232373 5.566904 18 H 6.551229 6.565265 5.477382 4.244854 5.453522 19 H 7.334658 7.121003 6.248411 4.780986 5.940924 6 7 8 9 10 6 O 0.000000 7 C 5.114245 0.000000 8 H 4.660379 1.090386 0.000000 9 H 5.805422 1.090373 1.788834 0.000000 10 H 5.808873 1.090299 1.789492 1.782819 0.000000 11 C 2.654648 5.184006 5.289545 5.767118 5.772888 12 S 2.886807 6.794657 6.742988 7.396968 7.404635 13 S 4.387878 5.531173 5.962390 5.974800 5.983518 14 C 5.110859 7.273500 7.615745 7.773002 7.693511 15 C 4.615145 7.745267 7.909341 8.233119 8.311991 16 H 6.116920 7.908958 8.351168 8.311116 8.314420 17 H 5.321443 7.527455 7.850450 8.142105 7.823947 18 H 4.965902 7.933129 8.116026 8.290478 8.595059 19 H 5.257492 8.725563 8.848851 9.260937 9.257061 11 12 13 14 15 11 C 0.000000 12 S 1.761879 0.000000 13 S 1.767265 2.988390 0.000000 14 C 2.632244 2.700670 1.826492 0.000000 15 C 2.637436 1.817081 2.710172 1.515114 0.000000 16 H 3.572481 3.680478 2.390959 1.091960 2.168246 17 H 3.036956 3.011212 2.417408 1.091114 2.165392 18 H 3.060580 2.410814 3.021581 2.165522 1.090676 19 H 3.563780 2.372755 3.688853 2.169719 1.090771 16 17 18 19 16 H 0.000000 17 H 1.779747 0.000000 18 H 2.441034 3.068149 0.000000 19 H 2.645044 2.440240 1.781789 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2856415 0.4700477 0.3482965 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 859.5037371615 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 859.4950245190 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.39099348 A.U. after 11 cycles Convg = 0.4132D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001211202 -0.002658422 0.000134238 2 8 0.002069682 0.001856028 -0.000074926 3 7 0.001545045 -0.007010157 0.000538199 4 6 -0.004736376 0.011252255 -0.000583673 5 6 0.003233323 -0.002695966 -0.000093110 6 8 -0.002687031 -0.005608771 0.000443471 7 6 0.000947152 0.000098028 -0.000016799 8 1 0.000647469 0.000046729 -0.000015274 9 1 0.000997477 0.000111651 -0.000047640 10 1 0.000992450 0.000111145 0.000019315 11 6 -0.001276520 0.002653538 -0.000244603 12 16 -0.002984246 0.000836821 -0.000346574 13 16 0.001207543 0.001779127 -0.000430332 14 6 0.000361306 0.000182479 0.000093188 15 6 -0.000900724 -0.000170873 0.000120544 16 1 0.000690792 -0.000097554 0.000094515 17 1 0.000067050 0.000067676 0.000096949 18 1 -0.000360355 -0.000132821 0.000144879 19 1 -0.001025240 -0.000620914 0.000167633 ------------------------------------------------------------------- Cartesian Forces: Max 0.011252255 RMS 0.002308927 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000920 Magnitude of corrector gradient = 0.0174247054 Magnitude of analytic gradient = 0.0174320174 Magnitude of difference = 0.0002439664 Angle between gradients (degrees)= 0.8017 Pt 76 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 0.29975 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.666343 -0.987493 0.028469 2 8 0 2.585059 1.822343 -0.017340 3 7 0 1.522004 -1.074488 0.029000 4 6 0 0.302666 0.884094 -0.027024 5 6 0 1.391661 1.811493 -0.034105 6 8 0 0.425096 2.654411 -0.057328 7 6 0 4.109054 -0.885565 0.031576 8 1 0 4.368310 0.172836 0.008479 9 1 0 4.502099 -1.350617 0.936042 10 1 0 4.510541 -1.392780 -0.846012 11 6 0 -0.922854 0.395893 -0.004389 12 16 0 -2.240757 1.564884 -0.025558 13 16 0 -1.404927 -1.304215 0.043448 14 6 0 -3.155994 -0.953770 -0.345821 15 6 0 -3.537109 0.346302 0.332674 16 1 0 -3.748772 -1.789789 0.031440 17 1 0 -3.278046 -0.887162 -1.428109 18 1 0 -3.628377 0.219525 1.412030 19 1 0 -4.465997 0.754099 -0.067472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.811385 0.000000 3 N 1.147642 3.086076 0.000000 4 C 3.015442 2.467737 2.307805 0.000000 5 C 3.076208 1.193565 2.889612 1.430395 0.000000 6 O 4.277151 2.315033 3.887846 1.774804 1.282692 7 C 1.446310 3.107687 2.593941 4.198061 3.829185 8 H 2.059965 2.429306 3.107684 4.127543 3.398154 9 H 2.079795 3.827749 3.127290 4.853522 4.540369 10 H 2.080875 3.838124 3.130226 4.853979 4.544664 11 C 3.846709 3.786870 2.853150 1.319375 2.713262 12 S 5.531472 4.832686 4.596480 2.632960 3.640790 13 S 4.083599 5.069424 2.935968 2.776606 4.187429 14 C 5.834453 6.385483 4.694542 3.929593 5.331512 15 C 6.352509 6.307309 5.263600 3.893902 5.155006 16 H 6.465091 7.291591 5.319092 4.854608 6.276750 17 H 6.121066 6.611179 5.019834 4.233424 5.570651 18 H 6.557030 6.574109 5.487592 4.238588 5.461360 19 H 7.342522 7.131694 6.261724 4.770606 5.952425 6 7 8 9 10 6 O 0.000000 7 C 5.109881 0.000000 8 H 4.659559 1.089935 0.000000 9 H 5.800775 1.090329 1.788626 0.000000 10 H 5.804536 1.090239 1.789284 1.782574 0.000000 11 C 2.630717 5.192641 5.295879 5.776230 5.781822 12 S 2.880078 6.806472 6.754164 7.408842 7.416262 13 S 4.362323 5.529864 5.959293 5.974265 5.982621 14 C 5.091797 7.275163 7.616424 7.774770 7.695367 15 C 4.602014 7.750611 7.913965 8.238475 8.317354 16 H 6.097538 7.909681 8.351015 8.311923 8.315275 17 H 5.304247 7.529935 7.852015 8.144609 7.826658 18 H 4.951598 7.936921 8.119061 8.294369 8.598853 19 H 5.247292 8.730968 8.853735 9.266263 9.262476 11 12 13 14 15 11 C 0.000000 12 S 1.761777 0.000000 13 S 1.767781 2.989165 0.000000 14 C 2.631555 2.698860 1.827725 0.000000 15 C 2.636361 1.814883 2.711837 1.515188 0.000000 16 H 3.572717 3.678477 2.393645 1.092081 2.167586 17 H 3.036467 3.009260 2.418261 1.091183 2.165388 18 H 3.058955 2.408763 3.023000 2.165596 1.090601 19 H 3.561763 2.368718 3.690408 2.170347 1.090527 16 17 18 19 16 H 0.000000 17 H 1.779495 0.000000 18 H 2.440874 3.068204 0.000000 19 H 2.644913 2.440553 1.782219 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2862259 0.4689277 0.3477233 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 859.3079182295 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 859.2991903417 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.39294090 A.U. after 14 cycles Convg = 0.4868D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 1.92D-10 1.67D-07 XBig12= 2.35D-01 1.43D-01. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 1.92D-10 1.67D-07 XBig12= 8.62D-02 1.31D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 1.92D-10 1.67D-07 XBig12= 3.50D-03 9.79D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 1.92D-10 1.67D-07 XBig12= 7.99D-05 1.13D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 1.92D-10 1.67D-07 XBig12= 1.03D-06 1.57D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 41 vectors produced by pass 5 Test12= 1.92D-10 1.67D-07 XBig12= 7.52D-09 1.31D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 6 Test12= 1.92D-10 1.67D-07 XBig12= 4.78D-11 8.54D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 316 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001323007 -0.003142846 0.000169319 2 8 0.002904631 0.002269102 -0.000095433 3 7 0.001716419 -0.007980550 0.000662999 4 6 -0.005597830 0.013787051 -0.000700908 5 6 0.003737832 -0.003811118 -0.000123205 6 8 -0.003410652 -0.007096210 0.000569389 7 6 0.001108278 -0.000012287 -0.000017249 8 1 0.000732559 0.000079802 -0.000020999 9 1 0.001254515 0.000139553 -0.000056886 10 1 0.001243431 0.000138351 0.000018691 11 6 -0.001200834 0.003285543 -0.000319499 12 16 -0.003806599 0.001099844 -0.000467354 13 16 0.001421774 0.002334930 -0.000551986 14 6 0.000476618 0.000199310 0.000118428 15 6 -0.001118737 -0.000238206 0.000158598 16 1 0.000915159 -0.000131415 0.000123239 17 1 0.000093958 0.000096265 0.000130640 18 1 -0.000463979 -0.000181912 0.000181509 19 1 -0.001329549 -0.000835205 0.000220709 ------------------------------------------------------------------- Cartesian Forces: Max 0.013787051 RMS 0.002813951 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.666201 -0.987412 0.028474 2 8 0 2.585231 1.822353 -0.017344 3 7 0 1.521787 -1.073866 0.029003 4 6 0 0.302799 0.884183 -0.027015 5 6 0 1.391750 1.811082 -0.034114 6 8 0 0.424968 2.654027 -0.057300 7 6 0 4.109002 -0.885652 0.031578 8 1 0 4.368259 0.172838 0.008477 9 1 0 4.502148 -1.350615 0.936051 10 1 0 4.510586 -1.392779 -0.846023 11 6 0 -0.922596 0.395895 -0.004408 12 16 0 -2.240851 1.564919 -0.025597 13 16 0 -1.404960 -1.304074 0.043431 14 6 0 -3.155975 -0.953773 -0.345819 15 6 0 -3.537131 0.346278 0.332680 16 1 0 -3.748723 -1.789800 0.031448 17 1 0 -3.278038 -0.887148 -1.428100 18 1 0 -3.628396 0.219508 1.412036 19 1 0 -4.466060 0.754036 -0.067458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.811305 0.000000 3 N 1.147676 3.085635 0.000000 4 C 3.015231 2.467742 2.307168 0.000000 5 C 3.075665 1.193652 2.888567 1.430037 0.000000 6 O 4.276747 2.315171 3.886856 1.774315 1.282872 7 C 1.446388 3.107662 2.594054 4.197968 3.828858 8 H 2.059995 2.429147 3.107586 4.127376 3.397832 9 H 2.079978 3.827697 3.127599 4.853488 4.540058 10 H 2.081063 3.838069 3.130543 4.853947 4.544344 11 C 3.846308 3.786792 2.852424 1.319291 2.712901 12 S 5.531409 4.832950 4.596043 2.633165 3.640942 13 S 4.083486 5.069503 2.935822 2.776665 4.187099 14 C 5.834292 6.385626 4.694291 3.929737 5.331359 15 C 6.352370 6.307506 5.263239 3.894071 5.155003 16 H 6.464912 7.291707 5.318913 4.854732 6.276552 17 H 6.120918 6.611319 5.019594 4.233561 5.570507 18 H 6.556894 6.574298 5.487256 4.238744 5.461348 19 H 7.342411 7.131936 6.261377 4.770806 5.952511 6 7 8 9 10 6 O 0.000000 7 C 5.109730 0.000000 8 H 4.659417 1.090022 0.000000 9 H 5.800630 1.090333 1.788639 0.000000 10 H 5.804395 1.090244 1.789297 1.782593 0.000000 11 C 2.630187 5.192364 5.295570 5.776037 5.781621 12 S 2.879887 6.806556 6.754212 7.408991 7.416399 13 S 4.361806 5.529828 5.959240 5.974350 5.982699 14 C 5.091426 7.275092 7.616355 7.774800 7.695394 15 C 4.601741 7.750592 7.913936 8.238538 8.317417 16 H 6.097144 7.909572 8.350920 8.311922 8.315273 17 H 5.303891 7.529875 7.851953 8.144648 7.826694 18 H 4.951322 7.936900 8.119030 8.294431 8.598915 19 H 5.247115 8.730984 8.853742 9.266355 9.262567 11 12 13 14 15 11 C 0.000000 12 S 1.762062 0.000000 13 S 1.767727 2.989080 0.000000 14 C 2.631758 2.698853 1.827643 0.000000 15 C 2.636643 1.814881 2.711730 1.515182 0.000000 16 H 3.572890 3.678461 2.393595 1.092072 2.167566 17 H 3.036644 3.009220 2.418192 1.091178 2.165367 18 H 3.059213 2.408776 3.022921 2.165601 1.090600 19 H 3.562075 2.368721 3.690318 2.170351 1.090544 16 17 18 19 16 H 0.000000 17 H 1.779496 0.000000 18 H 2.440865 3.068194 0.000000 19 H 2.644893 2.440539 1.782219 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2864810 0.4689261 0.3477411 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 859.3294940907 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 859.3207665628 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.39294252 A.U. after 10 cycles Convg = 0.4662D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001301713 -0.003135607 0.000169279 2 8 0.002735453 0.002240402 -0.000099981 3 7 0.001812475 -0.008016018 0.000662482 4 6 -0.005626942 0.013784343 -0.000703718 5 6 0.003913512 -0.003597527 -0.000116632 6 8 -0.003336983 -0.007178631 0.000568222 7 6 0.001087106 0.000036517 -0.000019321 8 1 0.000717253 0.000030165 -0.000019876 9 1 0.001238105 0.000134624 -0.000060335 10 1 0.001226684 0.000133895 0.000022857 11 6 -0.001422170 0.003298430 -0.000320803 12 16 -0.003677952 0.001065479 -0.000468110 13 16 0.001494705 0.002280406 -0.000541969 14 6 0.000463829 0.000215986 0.000112472 15 6 -0.001140681 -0.000226498 0.000155792 16 1 0.000915870 -0.000138871 0.000123681 17 1 0.000088830 0.000092213 0.000124535 18 1 -0.000468150 -0.000183287 0.000186840 19 1 -0.001322654 -0.000836022 0.000224583 ------------------------------------------------------------------- Cartesian Forces: Max 0.013784343 RMS 0.002813536 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000737 Magnitude of corrector gradient = 0.0212526222 Magnitude of analytic gradient = 0.0212417280 Magnitude of difference = 0.0001159782 Angle between gradients (degrees)= 0.3114 Pt 77 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 0.39969 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.669407 -0.995157 0.028901 2 8 0 2.592094 1.827911 -0.017607 3 7 0 1.526328 -1.093590 0.030659 4 6 0 0.288750 0.918464 -0.028768 5 6 0 1.401652 1.802191 -0.034393 6 8 0 0.416671 2.635895 -0.055869 7 6 0 4.111653 -0.885542 0.031529 8 1 0 4.369974 0.172828 0.008428 9 1 0 4.505218 -1.350291 0.935888 10 1 0 4.513623 -1.392456 -0.845957 11 6 0 -0.926317 0.404203 -0.005225 12 16 0 -2.249958 1.567540 -0.026776 13 16 0 -1.401155 -1.298375 0.042070 14 6 0 -3.154790 -0.953200 -0.345533 15 6 0 -3.539962 0.345730 0.333060 16 1 0 -3.746376 -1.790177 0.031765 17 1 0 -3.277816 -0.886917 -1.427791 18 1 0 -3.629586 0.219043 1.412504 19 1 0 -4.469411 0.751902 -0.066884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.824510 0.000000 3 N 1.147310 3.110202 0.000000 4 C 3.054963 2.476411 2.362942 0.000000 5 C 3.071867 1.190838 2.899194 1.421111 0.000000 6 O 4.273939 2.320941 3.892029 1.722402 1.290625 7 C 1.446408 3.110355 2.593683 4.227607 3.817377 8 H 2.063137 2.429164 3.112978 4.148945 3.386383 9 H 2.078208 3.830165 3.123959 4.884302 4.528985 10 H 2.079508 3.840468 3.127571 4.884434 4.533074 11 C 3.858576 3.795565 2.874046 1.319624 2.715633 12 S 5.547131 4.849056 4.620092 2.620371 3.659149 13 S 4.081861 5.071811 2.934659 2.788400 4.180321 14 C 5.836371 6.392870 4.698308 3.932103 5.333869 15 C 6.359777 6.318382 5.275452 3.888185 5.164868 16 H 6.464854 7.298575 5.318519 4.860313 6.277872 17 H 6.123980 6.619272 5.024897 4.235217 5.574073 18 H 6.562465 6.583538 5.496904 4.233180 5.469298 19 H 7.350110 7.143184 6.274094 4.761229 5.964357 6 7 8 9 10 6 O 0.000000 7 C 5.105003 0.000000 8 H 4.658266 1.089684 0.000000 9 H 5.795643 1.090298 1.788396 0.000000 10 H 5.799730 1.090193 1.789055 1.782363 0.000000 11 C 2.605116 5.200571 5.301360 5.784939 5.790316 12 S 2.872827 6.818439 6.765350 7.421109 7.428233 13 S 4.335039 5.528254 5.955795 5.973847 5.981809 14 C 5.071572 7.276534 7.616777 7.776595 7.697267 15 C 4.588144 7.755912 7.918483 8.244077 8.322956 16 H 6.076903 7.909929 8.350393 8.312625 8.316018 17 H 5.285982 7.532189 7.853310 8.147227 7.829471 18 H 4.936546 7.940654 8.121978 8.298494 8.602872 19 H 5.236731 8.736451 8.858653 9.271933 9.268232 11 12 13 14 15 11 C 0.000000 12 S 1.762340 0.000000 13 S 1.768185 2.989761 0.000000 14 C 2.631434 2.697120 1.828829 0.000000 15 C 2.636095 1.812847 2.713347 1.515277 0.000000 16 H 3.573430 3.676542 2.396255 1.092180 2.166907 17 H 3.036483 3.007274 2.419018 1.091243 2.165349 18 H 3.058088 2.406937 3.024326 2.165705 1.090541 19 H 3.560648 2.364921 3.691843 2.171002 1.090324 16 17 18 19 16 H 0.000000 17 H 1.779250 0.000000 18 H 2.440706 3.068251 0.000000 19 H 2.644746 2.440839 1.782648 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2874832 0.4678041 0.3471962 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 859.1877909086 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 859.1790480070 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.39520722 A.U. after 14 cycles Convg = 0.4797D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001357363 -0.003493950 0.000202698 2 8 0.003335262 0.002503237 -0.000122033 3 7 0.001907898 -0.008473942 0.000739895 4 6 -0.006419510 0.015310368 -0.000751009 5 6 0.004438572 -0.004564218 -0.000139217 6 8 -0.003890919 -0.008067102 0.000669415 7 6 0.001181190 -0.000088053 -0.000019287 8 1 0.000743811 0.000039909 -0.000024988 9 1 0.001449858 0.000155439 -0.000068130 10 1 0.001430665 0.000153767 0.000021168 11 6 -0.001185621 0.003845391 -0.000399595 12 16 -0.004343344 0.001310505 -0.000588304 13 16 0.001669947 0.002765713 -0.000646430 14 6 0.000572586 0.000229425 0.000129067 15 6 -0.001321430 -0.000286703 0.000194221 16 1 0.001134978 -0.000180551 0.000151788 17 1 0.000110589 0.000119093 0.000154032 18 1 -0.000568558 -0.000232594 0.000218948 19 1 -0.001603337 -0.001045733 0.000277760 ------------------------------------------------------------------- Cartesian Forces: Max 0.015310368 RMS 0.003153977 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 0.49966 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.672337 -1.002845 0.029367 2 8 0 2.599378 1.833253 -0.017915 3 7 0 1.530436 -1.111614 0.032301 4 6 0 0.274822 0.952675 -0.030397 5 6 0 1.411834 1.792192 -0.034696 6 8 0 0.408350 2.617231 -0.054329 7 6 0 4.114194 -0.885739 0.031487 8 1 0 4.371463 0.172744 0.008372 9 1 0 4.508516 -1.349965 0.935742 10 1 0 4.516863 -1.392135 -0.845918 11 6 0 -0.929548 0.412793 -0.006170 12 16 0 -2.259580 1.570437 -0.028179 13 16 0 -1.397323 -1.292071 0.040608 14 6 0 -3.153479 -0.952612 -0.345244 15 6 0 -3.542974 0.345079 0.333484 16 1 0 -3.743673 -1.790651 0.032129 17 1 0 -3.277563 -0.886630 -1.427446 18 1 0 -3.630911 0.218476 1.413017 19 1 0 -4.473143 0.749384 -0.066213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.837430 0.000000 3 N 1.147073 3.133273 0.000000 4 C 3.094464 2.485787 2.416979 0.000000 5 C 3.066790 1.188372 2.906999 1.413366 0.000000 6 O 4.270549 2.327349 3.894979 1.670074 1.299251 7 C 1.446607 3.112880 2.593613 4.257273 3.805055 8 H 2.066272 2.428634 3.117946 4.170403 3.373999 9 H 2.076912 3.832381 3.121214 4.915256 4.517116 10 H 2.078448 3.842586 3.125493 4.915091 4.520976 11 C 3.870254 3.804098 2.894273 1.320063 2.717651 12 S 5.563172 4.866071 4.643411 2.608606 3.678111 13 S 4.079939 5.073922 2.933326 2.799999 4.172494 14 C 5.838063 6.400277 4.701795 3.934780 5.335960 15 C 6.367062 6.329821 5.286980 3.882931 5.174922 16 H 6.464195 7.305442 5.317642 4.866009 6.278573 17 H 6.126754 6.627441 5.029744 4.237243 5.577301 18 H 6.567879 6.593297 5.505907 4.228148 5.477383 19 H 7.357807 7.155254 6.286174 4.752450 5.976738 6 7 8 9 10 6 O 0.000000 7 C 5.100141 0.000000 8 H 4.656792 1.089545 0.000000 9 H 5.790530 1.090262 1.788138 0.000000 10 H 5.794955 1.090146 1.788798 1.782178 0.000000 11 C 2.579115 5.208353 5.306464 5.793708 5.798822 12 S 2.866062 6.830911 6.776843 7.434044 7.440813 13 S 4.307215 5.526482 5.951942 5.973571 5.981098 14 C 5.051241 7.277737 7.616838 7.778495 7.699220 15 C 4.574499 7.761336 7.922987 8.249993 8.328858 16 H 6.056087 7.909800 8.349306 8.313203 8.316624 17 H 5.267679 7.534358 7.854390 8.149991 7.832419 18 H 4.921662 7.944467 8.124845 8.302895 8.607152 19 H 5.226659 8.742170 8.863698 9.278005 9.274387 11 12 13 14 15 11 C 0.000000 12 S 1.763407 0.000000 13 S 1.768491 2.990346 0.000000 14 C 2.631572 2.695433 1.829808 0.000000 15 C 2.636275 1.810912 2.714748 1.515381 0.000000 16 H 3.574343 3.674654 2.398753 1.092268 2.166203 17 H 3.036725 3.005231 2.419683 1.091289 2.165277 18 H 3.057647 2.405284 3.025587 2.165842 1.090483 19 H 3.560051 2.361236 3.693186 2.171673 1.090153 16 17 18 19 16 H 0.000000 17 H 1.779009 0.000000 18 H 2.440524 3.068280 0.000000 19 H 2.644537 2.441088 1.783070 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2889629 0.4666466 0.3466653 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 859.0857149509 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 859.0769568770 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.39765026 A.U. after 14 cycles Convg = 0.4214D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10006040D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001405070 -0.003721851 0.000229941 2 8 0.003528670 0.002545664 -0.000154323 3 7 0.001882229 -0.008497207 0.000809956 4 6 -0.006679695 0.015633136 -0.000774071 5 6 0.004816678 -0.004982863 -0.000140577 6 8 -0.004016633 -0.008296432 0.000738922 7 6 0.001221189 -0.000157157 -0.000018684 8 1 0.000697792 -0.000033368 -0.000028150 9 1 0.001616382 0.000159392 -0.000072898 10 1 0.001585241 0.000156830 0.000018432 11 6 -0.001304633 0.004314756 -0.000475846 12 16 -0.004727775 0.001474304 -0.000708019 13 16 0.001835425 0.003095140 -0.000716736 14 6 0.000649092 0.000276409 0.000133199 15 6 -0.001476404 -0.000329898 0.000220680 16 1 0.001350532 -0.000239133 0.000179938 17 1 0.000123468 0.000145946 0.000170900 18 1 -0.000658010 -0.000285768 0.000251503 19 1 -0.001848617 -0.001257902 0.000335832 ------------------------------------------------------------------- Cartesian Forces: Max 0.015633136 RMS 0.003274440 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 0.59963 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.675276 -1.010972 0.029892 2 8 0 2.606761 1.838481 -0.018282 3 7 0 1.534465 -1.129500 0.034105 4 6 0 0.261001 0.986212 -0.032061 5 6 0 1.422018 1.781877 -0.035007 6 8 0 0.400310 2.599062 -0.052677 7 6 0 4.116809 -0.886145 0.031445 8 1 0 4.372834 0.172550 0.008309 9 1 0 4.512156 -1.349633 0.935587 10 1 0 4.520420 -1.391809 -0.845891 11 6 0 -0.932939 0.422147 -0.007269 12 16 0 -2.269899 1.573748 -0.029817 13 16 0 -1.393301 -1.285111 0.039011 14 6 0 -3.152031 -0.951959 -0.344953 15 6 0 -3.546277 0.344336 0.333961 16 1 0 -3.740534 -1.791242 0.032543 17 1 0 -3.277290 -0.886284 -1.427073 18 1 0 -3.632414 0.217801 1.413596 19 1 0 -4.477366 0.746439 -0.065420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.850684 0.000000 3 N 1.146960 3.156181 0.000000 4 C 3.133897 2.495825 2.470289 0.000000 5 C 3.061842 1.186212 2.914368 1.407499 0.000000 6 O 4.267861 2.334115 3.898207 1.618987 1.308430 7 C 1.446928 3.115494 2.593787 4.286841 3.792711 8 H 2.069515 2.427972 3.122874 4.191759 3.361417 9 H 2.075838 3.834641 3.118938 4.946194 4.505260 10 H 2.077640 3.844711 3.123960 4.945701 4.508870 11 C 3.882581 3.812558 2.915031 1.320710 2.719460 12 S 5.580242 4.883853 4.667421 2.598202 3.697782 13 S 4.077813 5.075490 2.931902 2.810813 4.163882 14 C 5.839649 6.407569 4.705151 3.937409 5.337776 15 C 6.374719 6.341642 5.298684 3.878317 5.185231 16 H 6.463083 7.312019 5.316344 4.871416 6.278828 17 H 6.129547 6.635593 5.034599 4.239316 5.580361 18 H 6.573544 6.603346 5.514966 4.223630 5.485623 19 H 7.365994 7.167958 6.298505 4.744546 5.989640 6 7 8 9 10 6 O 0.000000 7 C 5.095695 0.000000 8 H 4.655387 1.089458 0.000000 9 H 5.785857 1.090226 1.787819 0.000000 10 H 5.790643 1.090100 1.788479 1.781997 0.000000 11 C 2.553150 5.216616 5.311664 5.803210 5.807999 12 S 2.860385 6.844331 6.789013 7.448116 7.454457 13 S 4.279281 5.524540 5.947607 5.973478 5.980512 14 C 5.031332 7.278876 7.616620 7.780597 7.701357 15 C 4.561670 7.767142 7.927666 8.256503 8.335338 16 H 6.035612 7.909301 8.347682 8.313687 8.317124 17 H 5.249890 7.536576 7.855307 8.153056 7.835663 18 H 4.907466 7.948553 8.127784 8.307789 8.611900 19 H 5.217672 8.748403 8.869094 9.284775 9.281239 11 12 13 14 15 11 C 0.000000 12 S 1.764696 0.000000 13 S 1.768843 2.991026 0.000000 14 C 2.631836 2.693820 1.830724 0.000000 15 C 2.636670 1.809125 2.716137 1.515498 0.000000 16 H 3.575369 3.672848 2.401190 1.092353 2.165474 17 H 3.037073 3.003152 2.420306 1.091323 2.165183 18 H 3.057413 2.403847 3.026856 2.166010 1.090432 19 H 3.559706 2.357673 3.694531 2.172374 1.090008 16 17 18 19 16 H 0.000000 17 H 1.778770 0.000000 18 H 2.440338 3.068308 0.000000 19 H 2.644304 2.441325 1.783505 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2903367 0.4654281 0.3460917 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 858.9510015210 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 858.9422280166 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.40007318 A.U. after 14 cycles Convg = 0.2842D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.10806134D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001411842 -0.003834031 0.000257633 2 8 0.003393016 0.002357258 -0.000187437 3 7 0.001720524 -0.007887327 0.000829565 4 6 -0.006359054 0.014199726 -0.000708729 5 6 0.004675100 -0.005062697 -0.000141051 6 8 -0.003667949 -0.007358006 0.000769546 7 6 0.001201367 -0.000275909 -0.000017300 8 1 0.000592749 -0.000104908 -0.000031266 9 1 0.001758704 0.000156310 -0.000073412 10 1 0.001713137 0.000152309 0.000011873 11 6 -0.001373103 0.004619819 -0.000551878 12 16 -0.004947474 0.001661713 -0.000823064 13 16 0.001881330 0.003367332 -0.000767430 14 6 0.000705929 0.000313582 0.000127112 15 6 -0.001590436 -0.000370506 0.000244062 16 1 0.001563876 -0.000301968 0.000205074 17 1 0.000130283 0.000175092 0.000182117 18 1 -0.000738270 -0.000337870 0.000278831 19 1 -0.002071569 -0.001469921 0.000395753 ------------------------------------------------------------------- Cartesian Forces: Max 0.014199726 RMS 0.003095590 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 0.69959 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.678426 -1.020117 0.030535 2 8 0 2.614153 1.843400 -0.018783 3 7 0 1.538542 -1.147285 0.036085 4 6 0 0.247290 1.018303 -0.033649 5 6 0 1.432035 1.771160 -0.035344 6 8 0 0.393089 2.582150 -0.050815 7 6 0 4.119665 -0.886943 0.031410 8 1 0 4.374019 0.172153 0.008231 9 1 0 4.516528 -1.349289 0.935423 10 1 0 4.524659 -1.391478 -0.845878 11 6 0 -0.936967 0.432930 -0.008659 12 16 0 -2.281628 1.577905 -0.031896 13 16 0 -1.388942 -1.276864 0.037142 14 6 0 -3.150337 -0.951164 -0.344652 15 6 0 -3.550176 0.343433 0.334530 16 1 0 -3.736535 -1.792057 0.033061 17 1 0 -3.276983 -0.885828 -1.426644 18 1 0 -3.634263 0.216939 1.414295 19 1 0 -4.482575 0.742654 -0.064393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.864662 0.000000 3 N 1.146969 3.178702 0.000000 4 C 3.173279 2.506600 2.522294 0.000000 5 C 3.057623 1.184439 2.921261 1.403715 0.000000 6 O 4.266815 2.340920 3.902345 1.570722 1.318088 7 C 1.447379 3.118310 2.594224 4.316189 3.780651 8 H 2.072930 2.427122 3.127558 4.212791 3.348729 9 H 2.075041 3.837031 3.117374 4.977046 4.493739 10 H 2.077157 3.846889 3.123201 4.976208 4.497062 11 C 3.896659 3.820992 2.937214 1.321269 2.720982 12 S 5.599621 4.902993 4.693078 2.590094 3.718690 13 S 4.075469 5.075820 2.930350 2.819585 4.153747 14 C 5.841233 6.414447 4.708398 3.939467 5.338994 15 C 6.383351 6.354029 5.310966 3.874501 5.195926 16 H 6.461240 7.317819 5.314337 4.875801 6.278162 17 H 6.132561 6.643512 5.039565 4.241068 5.583024 18 H 6.579905 6.613758 5.524353 4.219619 5.494037 19 H 7.375386 7.181732 6.311562 4.737991 6.003440 6 7 8 9 10 6 O 0.000000 7 C 5.092027 0.000000 8 H 4.653964 1.089458 0.000000 9 H 5.782010 1.090185 1.787395 0.000000 10 H 5.787203 1.090050 1.788054 1.781819 0.000000 11 C 2.527839 5.226203 5.317411 5.814483 5.818828 12 S 2.857093 6.859741 6.802602 7.464523 7.470298 13 S 4.251512 5.522393 5.942407 5.973838 5.980262 14 C 5.012636 7.280005 7.615924 7.783182 7.703938 15 C 4.550789 7.773814 7.932760 8.264267 8.343035 16 H 6.016187 7.908168 8.345048 8.314046 8.317471 17 H 5.233470 7.538988 7.855955 8.156775 7.839553 18 H 4.894930 7.953259 8.130904 8.313711 8.617621 19 H 5.211145 8.755759 8.875247 9.292993 9.289537 11 12 13 14 15 11 C 0.000000 12 S 1.766245 0.000000 13 S 1.769117 2.991882 0.000000 14 C 2.632036 2.692334 1.831491 0.000000 15 C 2.637167 1.807596 2.717487 1.515633 0.000000 16 H 3.576295 3.671187 2.403463 1.092426 2.164701 17 H 3.037348 3.001005 2.420801 1.091336 2.165053 18 H 3.057263 2.402773 3.028112 2.166228 1.090396 19 H 3.559547 2.354330 3.695853 2.173114 1.089901 16 17 18 19 16 H 0.000000 17 H 1.778532 0.000000 18 H 2.440149 3.068335 0.000000 19 H 2.644018 2.441544 1.783964 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2915476 0.4640822 0.3454347 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 858.7395792805 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 858.7307904684 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.40226049 A.U. after 13 cycles Convg = 0.9727D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.13241530D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 1.92D-10 1.67D-07 XBig12= 2.37D-01 1.68D-01. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 1.92D-10 1.67D-07 XBig12= 8.57D-02 1.21D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 1.92D-10 1.67D-07 XBig12= 3.55D-03 1.03D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 1.92D-10 1.67D-07 XBig12= 7.52D-05 1.15D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 1.92D-10 1.67D-07 XBig12= 9.73D-07 1.69D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 36 vectors produced by pass 5 Test12= 1.92D-10 1.67D-07 XBig12= 6.89D-09 1.18D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 6 Test12= 1.92D-10 1.67D-07 XBig12= 4.02D-11 8.04D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 310 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001347330 -0.003781170 0.000278074 2 8 0.002818493 0.001836500 -0.000225736 3 7 0.001845308 -0.007327146 0.000836136 4 6 -0.005488719 0.011293465 -0.000598741 5 6 0.003650750 -0.004574535 -0.000132768 6 8 -0.002605222 -0.004819034 0.000758509 7 6 0.001154623 -0.000416141 -0.000011684 8 1 0.000411620 -0.000196210 -0.000033906 9 1 0.001876637 0.000135538 -0.000068542 10 1 0.001811011 0.000129442 0.000001209 11 6 -0.001564110 0.004634918 -0.000617851 12 16 -0.004944740 0.001821203 -0.000912103 13 16 0.001728898 0.003519923 -0.000792735 14 6 0.000729291 0.000361075 0.000113354 15 6 -0.001613856 -0.000392951 0.000249664 16 1 0.001769447 -0.000370724 0.000226183 17 1 0.000127357 0.000207781 0.000183971 18 1 -0.000794311 -0.000380210 0.000289790 19 1 -0.002259808 -0.001681723 0.000457173 ------------------------------------------------------------------- Cartesian Forces: Max 0.011293465 RMS 0.002654423 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.678560 -1.020312 0.030550 2 8 0 2.614082 1.843386 -0.018797 3 7 0 1.538726 -1.147748 0.036117 4 6 0 0.247192 1.017926 -0.033636 5 6 0 1.431864 1.770930 -0.035349 6 8 0 0.393217 2.582986 -0.050795 7 6 0 4.119730 -0.886982 0.031410 8 1 0 4.374030 0.172145 0.008230 9 1 0 4.516639 -1.349280 0.935421 10 1 0 4.524765 -1.391470 -0.845881 11 6 0 -0.937085 0.433174 -0.008699 12 16 0 -2.281906 1.578036 -0.031955 13 16 0 -1.388904 -1.276642 0.037098 14 6 0 -3.150288 -0.951132 -0.344651 15 6 0 -3.550235 0.343404 0.334547 16 1 0 -3.736419 -1.792073 0.033073 17 1 0 -3.276973 -0.885809 -1.426631 18 1 0 -3.634302 0.216913 1.414307 19 1 0 -4.482694 0.742546 -0.064363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.864849 0.000000 3 N 1.146949 3.179039 0.000000 4 C 3.173340 2.506746 2.522513 0.000000 5 C 3.057716 1.184552 2.921508 1.403733 0.000000 6 O 4.267689 2.340998 3.903604 1.571951 1.318507 7 C 1.447325 3.118398 2.594148 4.316186 3.780684 8 H 2.072937 2.427178 3.127594 4.212824 3.348783 9 H 2.074981 3.837105 3.117263 4.977039 4.493767 10 H 2.077104 3.846956 3.123099 4.976200 4.497085 11 C 3.897057 3.820942 2.937850 1.321011 2.720703 12 S 5.600138 4.903192 4.693801 2.590379 3.718778 13 S 4.075538 5.075589 2.930466 2.819017 4.153273 14 C 5.841321 6.414318 4.708556 3.939136 5.338671 15 C 6.383575 6.354023 5.311320 3.874402 5.195764 16 H 6.461237 7.317658 5.314350 4.875418 6.277804 17 H 6.132687 6.643421 5.039763 4.240800 5.582749 18 H 6.580102 6.613737 5.524666 4.219498 5.493861 19 H 7.375652 7.181794 6.311958 4.737995 6.003367 6 7 8 9 10 6 O 0.000000 7 C 5.092576 0.000000 8 H 4.654300 1.089475 0.000000 9 H 5.782556 1.090180 1.787389 0.000000 10 H 5.787759 1.090046 1.788049 1.781820 0.000000 11 C 2.528472 5.226452 5.317553 5.814776 5.819107 12 S 2.857720 6.860123 6.802913 7.464933 7.470691 13 S 4.252106 5.522401 5.942325 5.973918 5.980328 14 C 5.013259 7.280021 7.615880 7.783243 7.703997 15 C 4.551377 7.773938 7.932830 8.264423 8.343190 16 H 6.016816 7.908114 8.344947 8.314040 8.317464 17 H 5.234097 7.539039 7.855949 8.156868 7.839649 18 H 4.895482 7.953365 8.130956 8.313853 8.617757 19 H 5.211710 8.755926 8.875369 9.293186 9.289732 11 12 13 14 15 11 C 0.000000 12 S 1.766294 0.000000 13 S 1.769098 2.991891 0.000000 14 C 2.632001 2.692314 1.831437 0.000000 15 C 2.637125 1.807567 2.717421 1.515615 0.000000 16 H 3.576274 3.671168 2.403438 1.092431 2.164673 17 H 3.037322 3.000969 2.420756 1.091328 2.165037 18 H 3.057236 2.402770 3.028073 2.166225 1.090389 19 H 3.559516 2.354265 3.695802 2.173111 1.089919 16 17 18 19 16 H 0.000000 17 H 1.778522 0.000000 18 H 2.440135 3.068324 0.000000 19 H 2.643995 2.441531 1.783963 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2913579 0.4640587 0.3454082 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 858.7007237355 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 858.6919349364 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.40226376 A.U. after 10 cycles Convg = 0.5642D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.13231220D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001380408 -0.003776298 0.000277006 2 8 0.002635772 0.001705945 -0.000227310 3 7 0.001765232 -0.007300780 0.000834875 4 6 -0.005187551 0.011686764 -0.000605728 5 6 0.003503758 -0.004101946 -0.000135591 6 8 -0.002329837 -0.005379196 0.000763498 7 6 0.001181041 -0.000407681 -0.000012567 8 1 0.000401925 -0.000203483 -0.000033753 9 1 0.001878100 0.000134124 -0.000067000 10 1 0.001811420 0.000128344 0.000000476 11 6 -0.001796339 0.004480949 -0.000611976 12 16 -0.004847654 0.001834667 -0.000912943 13 16 0.001738266 0.003481611 -0.000787626 14 6 0.000695775 0.000340704 0.000112623 15 6 -0.001669459 -0.000390105 0.000244799 16 1 0.001769192 -0.000371159 0.000223706 17 1 0.000123989 0.000205153 0.000175770 18 1 -0.000799122 -0.000381538 0.000299231 19 1 -0.002254917 -0.001686076 0.000462510 ------------------------------------------------------------------- Cartesian Forces: Max 0.011686764 RMS 0.002658918 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000463 Magnitude of corrector gradient = 0.0200846581 Magnitude of analytic gradient = 0.0200743879 Magnitude of difference = 0.0000823130 Angle between gradients (degrees)= 0.2330 Pt 81 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.678773 -1.020762 0.030594 2 8 0 2.613828 1.843213 -0.018840 3 7 0 1.538957 -1.148536 0.036244 4 6 0 0.247239 1.017235 -0.033671 5 6 0 1.431470 1.771053 -0.035368 6 8 0 0.393791 2.584227 -0.050716 7 6 0 4.119882 -0.887099 0.031411 8 1 0 4.373994 0.172092 0.008224 9 1 0 4.516925 -1.349271 0.935418 10 1 0 4.525034 -1.391462 -0.845888 11 6 0 -0.937407 0.433692 -0.008804 12 16 0 -2.282429 1.578377 -0.032105 13 16 0 -1.388789 -1.276188 0.036997 14 6 0 -3.150219 -0.951085 -0.344650 15 6 0 -3.550477 0.343340 0.334585 16 1 0 -3.736120 -1.792152 0.033108 17 1 0 -3.276966 -0.885774 -1.426615 18 1 0 -3.634433 0.216848 1.414356 19 1 0 -4.483053 0.742251 -0.064279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.865138 0.000000 3 N 1.146969 3.179457 0.000000 4 C 3.173313 2.506632 2.522694 0.000000 5 C 3.058488 1.184673 2.922445 1.403798 0.000000 6 O 4.268923 2.340659 3.905443 1.573923 1.318433 7 C 1.447294 3.118546 2.594137 4.316027 3.781242 8 H 2.072963 2.427255 3.127663 4.212616 3.349183 9 H 2.074952 3.837231 3.117226 4.976917 4.494316 10 H 2.077094 3.847056 3.123111 4.976047 4.497619 11 C 3.897916 3.820749 2.939023 1.320806 2.720446 12 S 5.601158 4.903432 4.695073 2.591158 3.718895 13 S 4.075579 5.074912 2.930528 2.818044 4.152684 14 C 5.841474 6.413930 4.708762 3.938745 5.338312 15 C 6.384101 6.353990 5.311972 3.874583 5.195674 16 H 6.461107 7.317131 5.314197 4.874860 6.277349 17 H 6.132904 6.643091 5.040051 4.240490 5.582443 18 H 6.580505 6.613613 5.525163 4.219571 5.493690 19 H 7.376243 7.181915 6.312668 4.738377 6.003404 6 7 8 9 10 6 O 0.000000 7 C 5.093192 0.000000 8 H 4.654449 1.089493 0.000000 9 H 5.783174 1.090172 1.787362 0.000000 10 H 5.788400 1.090038 1.788022 1.781824 0.000000 11 C 2.529555 5.227072 5.317867 5.815518 5.819807 12 S 2.859061 6.860917 6.803472 7.465818 7.471528 13 S 4.253010 5.522398 5.942055 5.974108 5.980475 14 C 5.014462 7.280102 7.615762 7.783458 7.704199 15 C 4.552722 7.774336 7.933038 8.264920 8.343676 16 H 6.017963 7.907963 8.344628 8.314027 8.317442 17 H 5.235309 7.539177 7.855892 8.157129 7.839908 18 H 4.896683 7.953655 8.131059 8.314249 8.618136 19 H 5.213124 8.756393 8.875676 9.293732 9.290278 11 12 13 14 15 11 C 0.000000 12 S 1.766332 0.000000 13 S 1.769049 2.991974 0.000000 14 C 2.631907 2.692382 1.831388 0.000000 15 C 2.637084 1.807685 2.717412 1.515620 0.000000 16 H 3.576161 3.671230 2.403371 1.092417 2.164643 17 H 3.037221 3.000967 2.420701 1.091319 2.165030 18 H 3.057181 2.402900 3.028067 2.166248 1.090392 19 H 3.559479 2.354334 3.695784 2.173118 1.089917 16 17 18 19 16 H 0.000000 17 H 1.778520 0.000000 18 H 2.440136 3.068333 0.000000 19 H 2.643972 2.441531 1.783974 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2910217 0.4640134 0.3453593 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 858.6364343230 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 858.6276455099 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.40226502 A.U. after 10 cycles Convg = 0.7000D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.13151599D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001322456 -0.003765921 0.000278669 2 8 0.002543972 0.001585794 -0.000228124 3 7 0.001777245 -0.007248857 0.000831691 4 6 -0.005063376 0.012068874 -0.000608314 5 6 0.003550588 -0.003790127 -0.000134317 6 8 -0.002280107 -0.005819604 0.000760964 7 6 0.001204129 -0.000388121 -0.000012836 8 1 0.000385892 -0.000208857 -0.000033810 9 1 0.001878940 0.000128224 -0.000063579 10 1 0.001811054 0.000122115 -0.000002994 11 6 -0.001927898 0.004338251 -0.000607857 12 16 -0.004764953 0.001789191 -0.000894765 13 16 0.001690666 0.003450898 -0.000783092 14 6 0.000679711 0.000348328 0.000116410 15 6 -0.001640828 -0.000375000 0.000230681 16 1 0.001760964 -0.000377950 0.000223179 17 1 0.000120073 0.000203416 0.000170482 18 1 -0.000793996 -0.000376119 0.000296080 19 1 -0.002254533 -0.001684535 0.000461532 ------------------------------------------------------------------- Cartesian Forces: Max 0.012068874 RMS 0.002679464 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000005963 Magnitude of corrector gradient = 0.0199152925 Magnitude of analytic gradient = 0.0202295088 Magnitude of difference = 0.0004647554 Angle between gradients (degrees)= 0.9775 Pt 81 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.678633 -1.020442 0.030562 2 8 0 2.613964 1.843319 -0.018805 3 7 0 1.538829 -1.148062 0.036156 4 6 0 0.247277 1.017701 -0.033650 5 6 0 1.431700 1.770987 -0.035355 6 8 0 0.393379 2.583476 -0.050780 7 6 0 4.119767 -0.887012 0.031410 8 1 0 4.374023 0.172134 0.008228 9 1 0 4.516712 -1.349275 0.935420 10 1 0 4.524834 -1.391464 -0.845883 11 6 0 -0.937188 0.433303 -0.008726 12 16 0 -2.282013 1.578132 -0.031989 13 16 0 -1.388862 -1.276529 0.037071 14 6 0 -3.150284 -0.951127 -0.344651 15 6 0 -3.550314 0.343385 0.334559 16 1 0 -3.736352 -1.792095 0.033081 17 1 0 -3.276975 -0.885807 -1.426629 18 1 0 -3.634345 0.216898 1.414324 19 1 0 -4.482788 0.742478 -0.064343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.864917 0.000000 3 N 1.146940 3.179198 0.000000 4 C 3.173270 2.506606 2.522600 0.000000 5 C 3.057984 1.184589 2.921890 1.403675 0.000000 6 O 4.268165 2.340908 3.904356 1.572670 1.318517 7 C 1.447298 3.118441 2.594111 4.316057 3.780889 8 H 2.072941 2.427221 3.127623 4.212692 3.348954 9 H 2.074954 3.837141 3.117202 4.976922 4.493967 10 H 2.077082 3.846987 3.123054 4.976073 4.497281 11 C 3.897317 3.820854 2.938263 1.321021 2.720614 12 S 5.600403 4.903171 4.694211 2.590635 3.718719 13 S 4.075554 5.075351 2.930508 2.818766 4.153092 14 C 5.841392 6.414176 4.708670 3.939089 5.338553 15 C 6.383747 6.353974 5.311576 3.874529 5.195705 16 H 6.461229 7.317474 5.314350 4.875315 6.277659 17 H 6.132765 6.643286 5.039890 4.240764 5.582636 18 H 6.580236 6.613658 5.524871 4.219585 5.493776 19 H 7.375829 7.181769 6.312219 4.738164 6.003319 6 7 8 9 10 6 O 0.000000 7 C 5.092839 0.000000 8 H 4.654415 1.089484 0.000000 9 H 5.782819 1.090177 1.787381 0.000000 10 H 5.788027 1.090043 1.788041 1.781821 0.000000 11 C 2.528917 5.226627 5.317656 5.814982 5.819304 12 S 2.858110 6.860302 6.803034 7.465136 7.470883 13 S 4.252498 5.522386 5.942247 5.973954 5.980352 14 C 5.013714 7.280053 7.615867 7.783311 7.704062 15 C 4.551836 7.774054 7.932902 8.264566 8.343331 16 H 6.017253 7.908083 8.344878 8.314046 8.317468 17 H 5.234538 7.539076 7.855942 8.156938 7.839718 18 H 4.895895 7.953447 8.130995 8.313963 8.617864 19 H 5.212146 8.756047 8.875453 9.293329 9.289875 11 12 13 14 15 11 C 0.000000 12 S 1.766276 0.000000 13 S 1.769077 2.991920 0.000000 14 C 2.631974 2.692360 1.831449 0.000000 15 C 2.637112 1.807635 2.717444 1.515623 0.000000 16 H 3.576236 3.671208 2.403442 1.092422 2.164665 17 H 3.037286 3.000995 2.420755 1.091327 2.165043 18 H 3.057214 2.402828 3.028093 2.166239 1.090391 19 H 3.559489 2.354310 3.695816 2.173117 1.089911 16 17 18 19 16 H 0.000000 17 H 1.778522 0.000000 18 H 2.440142 3.068336 0.000000 19 H 2.643997 2.441541 1.783969 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2912132 0.4640491 0.3453926 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 858.6774460998 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 858.6686572937 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.40226131 A.U. after 10 cycles Convg = 0.6576D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.13198543D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001389687 -0.003773472 0.000277517 2 8 0.002619190 0.001670694 -0.000227205 3 7 0.001727566 -0.007281639 0.000833784 4 6 -0.005273116 0.011757989 -0.000605206 5 6 0.003540228 -0.003961905 -0.000135922 6 8 -0.002294873 -0.005555371 0.000763207 7 6 0.001198800 -0.000396787 -0.000012635 8 1 0.000396171 -0.000206753 -0.000033764 9 1 0.001878951 0.000132216 -0.000065670 10 1 0.001812005 0.000126275 -0.000000983 11 6 -0.001759294 0.004467741 -0.000611910 12 16 -0.004834666 0.001815424 -0.000904730 13 16 0.001715001 0.003476275 -0.000788109 14 6 0.000698631 0.000348023 0.000115042 15 6 -0.001646430 -0.000384022 0.000239188 16 1 0.001765631 -0.000375845 0.000224707 17 1 0.000123057 0.000204404 0.000175228 18 1 -0.000797901 -0.000379338 0.000296981 19 1 -0.002258640 -0.001683908 0.000460481 ------------------------------------------------------------------- Cartesian Forces: Max 0.011757989 RMS 0.002666225 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002040 Magnitude of corrector gradient = 0.0202098801 Magnitude of analytic gradient = 0.0201295567 Magnitude of difference = 0.0002006937 Angle between gradients (degrees)= 0.5225 Pt 81 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09960 NET REACTION COORDINATE UP TO THIS POINT = 0.79919 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.682205 -1.030326 0.031290 2 8 0 2.620842 1.847622 -0.019403 3 7 0 1.543419 -1.167159 0.038345 4 6 0 0.233617 1.048782 -0.035247 5 6 0 1.440995 1.760697 -0.035709 6 8 0 0.387301 2.568790 -0.048777 7 6 0 4.122920 -0.888047 0.031377 8 1 0 4.375056 0.171598 0.008139 9 1 0 4.521648 -1.348937 0.935252 10 1 0 4.529592 -1.391142 -0.845889 11 6 0 -0.941924 0.444929 -0.010325 12 16 0 -2.294637 1.582865 -0.034350 13 16 0 -1.384404 -1.267464 0.035013 14 6 0 -3.148476 -0.950212 -0.344352 15 6 0 -3.554627 0.342392 0.335179 16 1 0 -3.731727 -1.793085 0.033669 17 1 0 -3.276659 -0.885269 -1.426177 18 1 0 -3.636429 0.215909 1.415098 19 1 0 -4.488712 0.738058 -0.063133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.879049 0.000000 3 N 1.146999 3.202043 0.000000 4 C 3.212896 2.517387 2.575148 0.000000 5 C 3.055307 1.183157 2.930583 1.401636 0.000000 6 O 4.269266 2.347264 3.911714 1.527817 1.327951 7 C 1.447723 3.121330 2.594567 4.345391 3.770022 8 H 2.076271 2.426331 3.132308 4.233539 3.337046 9 H 2.074177 3.839585 3.115659 5.007806 4.483638 10 H 2.076648 3.849155 3.122382 5.006572 4.486637 11 C 3.913109 3.828960 2.962790 1.321801 2.722167 12 S 5.621569 4.922627 4.722138 2.584051 3.739863 13 S 4.073518 5.074319 2.929542 2.826292 4.142178 14 C 5.843318 6.420163 4.712473 3.940822 5.339245 15 C 6.393338 6.366150 5.325122 3.871304 5.206283 16 H 6.459127 7.322069 5.312152 4.879028 6.276243 17 H 6.136230 6.650431 5.045536 4.242320 5.584873 18 H 6.587348 6.623723 5.535263 4.215973 5.501949 19 H 7.386349 7.195749 6.326670 4.732623 6.017305 6 7 8 9 10 6 O 0.000000 7 C 5.090284 0.000000 8 H 4.653167 1.089477 0.000000 9 H 5.780113 1.090134 1.786911 0.000000 10 H 5.785760 1.089992 1.787568 1.781658 0.000000 11 C 2.505814 5.237481 5.324034 5.827751 5.831536 12 S 2.857456 6.877119 6.817499 7.483136 7.488218 13 S 4.226441 5.520379 5.936581 5.974823 5.980520 14 C 4.997246 7.281362 7.614870 7.786345 7.707054 15 C 4.543465 7.781452 7.938262 8.273263 8.351925 16 H 5.999929 7.906615 8.341496 8.314343 8.317726 17 H 5.220380 7.541766 7.856397 8.161184 7.844118 18 H 4.885630 7.958699 8.134211 8.320649 8.624300 19 H 5.208387 8.764323 8.882136 9.302628 9.299247 11 12 13 14 15 11 C 0.000000 12 S 1.767854 0.000000 13 S 1.769219 2.992944 0.000000 14 C 2.631894 2.691026 1.832081 0.000000 15 C 2.637442 1.806350 2.718750 1.515765 0.000000 16 H 3.576820 3.669726 2.405453 1.092482 2.163916 17 H 3.037277 2.998872 2.421112 1.091326 2.164900 18 H 3.056899 2.402056 3.029298 2.166472 1.090373 19 H 3.559272 2.351274 3.697091 2.173838 1.089825 16 17 18 19 16 H 0.000000 17 H 1.778304 0.000000 18 H 2.439976 3.068366 0.000000 19 H 2.643687 2.441752 1.784431 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2917419 0.4626089 0.3446335 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 858.3628983602 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 858.3540942888 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.40401072 A.U. after 13 cycles Convg = 0.7632D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15105655D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001313340 -0.003680263 0.000297286 2 8 0.001796670 0.000995361 -0.000261768 3 7 0.001771891 -0.006628627 0.000855679 4 6 -0.003912886 0.006319184 -0.000481931 5 6 0.001844189 -0.003418699 -0.000123252 6 8 -0.000891955 -0.000577670 0.000713482 7 6 0.001145098 -0.000569555 -0.000005724 8 1 0.000194003 -0.000271445 -0.000037134 9 1 0.001986060 0.000110491 -0.000058336 10 1 0.001895882 0.000102110 -0.000014233 11 6 -0.001675946 0.004654302 -0.000676822 12 16 -0.004735872 0.001989230 -0.000982018 13 16 0.001481957 0.003506216 -0.000792488 14 6 0.000677887 0.000379690 0.000080968 15 6 -0.001670664 -0.000398089 0.000253875 16 1 0.001947703 -0.000446615 0.000241225 17 1 0.000105312 0.000233337 0.000168242 18 1 -0.000848434 -0.000414851 0.000300913 19 1 -0.002424234 -0.001884105 0.000522035 ------------------------------------------------------------------- Cartesian Forces: Max 0.006628627 RMS 0.002029752 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.682624 -1.031345 0.031400 2 8 0 2.620262 1.847082 -0.019516 3 7 0 1.543888 -1.168567 0.038623 4 6 0 0.233944 1.046595 -0.035286 5 6 0 1.439999 1.760947 -0.035740 6 8 0 0.388709 2.572045 -0.048602 7 6 0 4.123252 -0.888355 0.031380 8 1 0 4.374910 0.171443 0.008125 9 1 0 4.522347 -1.348927 0.935243 10 1 0 4.530242 -1.391137 -0.845907 11 6 0 -0.942719 0.446180 -0.010583 12 16 0 -2.295865 1.583624 -0.034708 13 16 0 -1.384206 -1.266362 0.034768 14 6 0 -3.148304 -0.950071 -0.344350 15 6 0 -3.555153 0.342258 0.335254 16 1 0 -3.730964 -1.793286 0.033757 17 1 0 -3.276641 -0.885173 -1.426136 18 1 0 -3.636730 0.215752 1.415196 19 1 0 -4.489594 0.737297 -0.062916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.879553 0.000000 3 N 1.146997 3.202515 0.000000 4 C 3.212214 2.517051 2.574560 0.000000 5 C 3.057044 1.183513 2.932299 1.401738 0.000000 6 O 4.272338 2.346539 3.915894 1.533339 1.327877 7 C 1.447707 3.121568 2.594550 4.344559 3.771359 8 H 2.076312 2.426380 3.132290 4.232656 3.337985 9 H 2.074216 3.839787 3.115714 5.007080 4.484974 10 H 2.076731 3.849287 3.122538 5.005779 4.487940 11 C 3.915093 3.828504 2.965307 1.321228 2.721505 12 S 5.623858 4.923204 4.724789 2.586181 3.740070 13 S 4.073617 5.072697 2.929730 2.823665 4.140737 14 C 5.843588 6.419186 4.712863 3.939771 5.338295 15 C 6.394448 6.366012 5.326425 3.871775 5.205944 16 H 6.458689 7.320737 5.311719 4.877518 6.275051 17 H 6.136662 6.649606 5.046120 4.241509 5.584071 18 H 6.588200 6.623413 5.536253 4.216197 5.501457 19 H 7.387672 7.196079 6.328154 4.733734 6.017364 6 7 8 9 10 6 O 0.000000 7 C 5.091913 0.000000 8 H 4.653590 1.089515 0.000000 9 H 5.781776 1.090124 1.786843 0.000000 10 H 5.787469 1.089984 1.787499 1.781668 0.000000 11 C 2.508675 5.238970 5.324754 5.829575 5.833250 12 S 2.860788 6.878961 6.818747 7.485230 7.490192 13 S 4.228895 5.520416 5.935942 5.975370 5.980958 14 C 5.000324 7.281519 7.614511 7.786870 7.707540 15 C 4.546795 7.782329 7.938645 8.274424 8.353048 16 H 6.002883 7.906175 8.340623 8.314281 8.317635 17 H 5.223481 7.542067 7.856193 8.161825 7.844749 18 H 4.888659 7.959355 8.134383 8.321606 8.625203 19 H 5.211943 8.765429 8.882829 9.303963 9.300578 11 12 13 14 15 11 C 0.000000 12 S 1.767870 0.000000 13 S 1.769115 2.993053 0.000000 14 C 2.631639 2.691123 1.831888 0.000000 15 C 2.637273 1.806562 2.718632 1.515752 0.000000 16 H 3.576518 3.669840 2.405186 1.092460 2.163876 17 H 3.037019 2.998826 2.420920 1.091303 2.164868 18 H 3.056737 2.402336 3.029209 2.166497 1.090383 19 H 3.559186 2.351492 3.696975 2.173816 1.089851 16 17 18 19 16 H 0.000000 17 H 1.778304 0.000000 18 H 2.439978 3.068366 0.000000 19 H 2.643619 2.441728 1.784433 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2910235 0.4625055 0.3445254 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 858.2114466451 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 858.2026429720 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.40404354 A.U. after 10 cycles Convg = 0.8075D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15065782D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001338382 -0.003627182 0.000298964 2 8 0.001475823 0.000683899 -0.000263460 3 7 0.001694052 -0.006561636 0.000850073 4 6 -0.003614257 0.007812051 -0.000496547 5 6 0.001993919 -0.002515374 -0.000122578 6 8 -0.000691400 -0.002201563 0.000712101 7 6 0.001176915 -0.000537350 -0.000006603 8 1 0.000157107 -0.000280480 -0.000037135 9 1 0.001978765 0.000097827 -0.000054116 10 1 0.001884982 0.000089287 -0.000017588 11 6 -0.002046288 0.004194634 -0.000660879 12 16 -0.004501374 0.001915434 -0.000942737 13 16 0.001388796 0.003430040 -0.000777976 14 6 0.000624504 0.000374463 0.000086238 15 6 -0.001647596 -0.000375051 0.000224971 16 1 0.001925027 -0.000450924 0.000236702 17 1 0.000094846 0.000229258 0.000153795 18 1 -0.000831448 -0.000399818 0.000294072 19 1 -0.002400754 -0.001877515 0.000522703 ------------------------------------------------------------------- Cartesian Forces: Max 0.007812051 RMS 0.002066809 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000039623 Magnitude of corrector gradient = 0.0155716194 Magnitude of analytic gradient = 0.0156040641 Magnitude of difference = 0.0007043832 Angle between gradients (degrees)= 2.5866 Pt 82 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.682869 -1.031903 0.031474 2 8 0 2.619698 1.846420 -0.019593 3 7 0 1.544138 -1.169217 0.038795 4 6 0 0.234384 1.045147 -0.035293 5 6 0 1.439246 1.761654 -0.035752 6 8 0 0.389772 2.574044 -0.048509 7 6 0 4.123462 -0.888565 0.031384 8 1 0 4.374742 0.171331 0.008115 9 1 0 4.522799 -1.348937 0.935241 10 1 0 4.530654 -1.391151 -0.845923 11 6 0 -0.943218 0.446762 -0.010747 12 16 0 -2.296424 1.584048 -0.034907 13 16 0 -1.384212 -1.265772 0.034633 14 6 0 -3.148252 -0.949979 -0.344359 15 6 0 -3.555460 0.342201 0.335282 16 1 0 -3.730483 -1.793432 0.033811 17 1 0 -3.276651 -0.885111 -1.426127 18 1 0 -3.636910 0.215665 1.415245 19 1 0 -4.490155 0.736794 -0.062769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.879469 0.000000 3 N 1.147004 3.202234 0.000000 4 C 3.211491 2.516348 2.573781 0.000000 5 C 3.058608 1.183602 2.933695 1.401811 0.000000 6 O 4.274055 2.345814 3.918187 1.536830 1.327228 7 C 1.447707 3.121546 2.594558 4.343802 3.772690 8 H 2.076235 2.426287 3.132144 4.231784 3.338890 9 H 2.074283 3.839766 3.115821 5.006403 4.486302 10 H 2.076823 3.849212 3.122701 5.005057 4.489249 11 C 3.916215 3.827987 2.966611 1.321141 2.721341 12 S 5.625030 4.923142 4.726078 2.587548 3.739890 13 S 4.073800 5.071486 2.929944 2.822249 4.140311 14 C 5.843794 6.418299 4.713109 3.939325 5.337914 15 C 6.395092 6.365625 5.327118 3.872258 5.205728 16 H 6.458407 7.319575 5.311431 4.876729 6.274518 17 H 6.136939 6.648799 5.046456 4.241188 5.583743 18 H 6.588691 6.622934 5.536765 4.216517 5.501166 19 H 7.388467 7.196050 6.328971 4.734671 6.017380 6 7 8 9 10 6 O 0.000000 7 C 5.092788 0.000000 8 H 4.653624 1.089524 0.000000 9 H 5.782686 1.090124 1.786812 0.000000 10 H 5.788397 1.089983 1.787467 1.781681 0.000000 11 C 2.510700 5.239859 5.325120 5.830675 5.834270 12 S 2.862853 6.879909 6.819243 7.486347 7.491231 13 S 4.230617 5.520577 5.935614 5.975851 5.981365 14 C 5.002388 7.281674 7.614263 7.787270 7.707904 15 C 4.548986 7.782865 7.938786 8.275154 8.353741 16 H 6.004843 7.905899 8.340001 8.314254 8.317580 17 H 5.225538 7.542282 7.856012 8.162267 7.845171 18 H 4.890674 7.959759 8.134404 8.322213 8.625765 19 H 5.214343 8.766131 8.883195 9.304818 9.301423 11 12 13 14 15 11 C 0.000000 12 S 1.767815 0.000000 13 S 1.768985 2.993065 0.000000 14 C 2.631418 2.691220 1.831720 0.000000 15 C 2.637135 1.806764 2.718508 1.515738 0.000000 16 H 3.576214 3.669962 2.404873 1.092437 2.163897 17 H 3.036790 2.998847 2.420753 1.091291 2.164854 18 H 3.056605 2.402564 3.029091 2.166499 1.090397 19 H 3.559155 2.351823 3.696842 2.173753 1.089864 16 17 18 19 16 H 0.000000 17 H 1.778322 0.000000 18 H 2.439998 3.068369 0.000000 19 H 2.643572 2.441703 1.784413 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2905936 0.4624568 0.3444681 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 858.1339251811 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 858.1251219331 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.40404116 A.U. after 10 cycles Convg = 0.7447D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15007873D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001336210 -0.003596668 0.000299646 2 8 0.001574062 0.000644473 -0.000260468 3 7 0.001664519 -0.006525574 0.000846440 4 6 -0.003775854 0.008436453 -0.000504453 5 6 0.002155827 -0.002388254 -0.000122362 6 8 -0.000845439 -0.002828614 0.000710067 7 6 0.001183756 -0.000523366 -0.000006616 8 1 0.000147319 -0.000277185 -0.000037259 9 1 0.001970546 0.000092653 -0.000053996 10 1 0.001874492 0.000084015 -0.000017475 11 6 -0.001979925 0.004114270 -0.000653393 12 16 -0.004417265 0.001860990 -0.000917744 13 16 0.001359797 0.003364580 -0.000766396 14 6 0.000600150 0.000372582 0.000084005 15 6 -0.001632320 -0.000357809 0.000215299 16 1 0.001896829 -0.000450901 0.000233976 17 1 0.000084456 0.000226064 0.000146241 18 1 -0.000817592 -0.000388170 0.000285333 19 1 -0.002379569 -0.001859540 0.000519155 ------------------------------------------------------------------- Cartesian Forces: Max 0.008436453 RMS 0.002113965 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000034423 Magnitude of corrector gradient = 0.0151628718 Magnitude of analytic gradient = 0.0159600879 Magnitude of difference = 0.0012748165 Angle between gradients (degrees)= 3.6645 Pt 82 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.682590 -1.031233 0.031397 2 8 0 2.620153 1.846935 -0.019514 3 7 0 1.543848 -1.168307 0.038607 4 6 0 0.234143 1.046350 -0.035263 5 6 0 1.439887 1.761146 -0.035732 6 8 0 0.388777 2.572145 -0.048628 7 6 0 4.123218 -0.888362 0.031382 8 1 0 4.374865 0.171434 0.008125 9 1 0 4.522314 -1.348935 0.935244 10 1 0 4.530205 -1.391145 -0.845908 11 6 0 -0.942672 0.446041 -0.010574 12 16 0 -2.295699 1.583566 -0.034684 13 16 0 -1.384282 -1.266451 0.034789 14 6 0 -3.148335 -0.950075 -0.344356 15 6 0 -3.555109 0.342275 0.335242 16 1 0 -3.730989 -1.793285 0.033752 17 1 0 -3.276651 -0.885177 -1.426145 18 1 0 -3.636713 0.215763 1.415185 19 1 0 -4.489552 0.737314 -0.062919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.879295 0.000000 3 N 1.146985 3.202107 0.000000 4 C 3.211804 2.516789 2.574002 0.000000 5 C 3.057156 1.183491 2.932239 1.401695 0.000000 6 O 4.272274 2.346448 3.915710 1.533670 1.327674 7 C 1.447695 3.121481 2.594527 4.344244 3.771560 8 H 2.076234 2.426331 3.132171 4.232368 3.338144 9 H 2.074236 3.839708 3.115741 5.006763 4.485170 10 H 2.076748 3.849206 3.122556 5.005465 4.488139 11 C 3.914924 3.828356 2.965016 1.321316 2.721529 12 S 5.623602 4.922925 4.724436 2.586253 3.739804 13 S 4.073670 5.072634 2.929777 2.823695 4.140923 14 C 5.843583 6.419052 4.712841 3.939849 5.338327 15 C 6.394352 6.365824 5.326276 3.871877 5.205842 16 H 6.458694 7.320591 5.311736 4.877558 6.275091 17 H 6.136638 6.649462 5.046075 4.241583 5.584085 18 H 6.588130 6.623251 5.536139 4.216302 5.501384 19 H 7.387576 7.195905 6.328002 4.733874 6.017243 6 7 8 9 10 6 O 0.000000 7 C 5.091911 0.000000 8 H 4.653551 1.089511 0.000000 9 H 5.781782 1.090125 1.786844 0.000000 10 H 5.787465 1.089985 1.787500 1.781670 0.000000 11 C 2.508889 5.238858 5.324656 5.829458 5.833132 12 S 2.860751 6.878756 6.818531 7.485026 7.489990 13 S 4.229127 5.520464 5.935992 5.975408 5.980998 14 C 5.000465 7.281516 7.614497 7.786868 7.707534 15 C 4.546858 7.782256 7.938557 8.274355 8.352974 16 H 6.003020 7.906167 8.340603 8.314274 8.317623 17 H 5.223600 7.542046 7.856161 8.161807 7.844724 18 H 4.888748 7.959305 8.134320 8.321559 8.625152 19 H 5.211996 8.765359 8.882745 9.303896 9.300507 11 12 13 14 15 11 C 0.000000 12 S 1.767830 0.000000 13 S 1.769097 2.993009 0.000000 14 C 2.631634 2.691137 1.831864 0.000000 15 C 2.637268 1.806589 2.718595 1.515746 0.000000 16 H 3.576487 3.669859 2.405118 1.092455 2.163897 17 H 3.037012 2.998854 2.420900 1.091303 2.164870 18 H 3.056742 2.402358 3.029174 2.166489 1.090385 19 H 3.559204 2.351581 3.696934 2.173787 1.089850 16 17 18 19 16 H 0.000000 17 H 1.778309 0.000000 18 H 2.439984 3.068366 0.000000 19 H 2.643614 2.441718 1.784416 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2910452 0.4625223 0.3445363 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 858.2213750301 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 858.2125715673 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.40402712 A.U. after 10 cycles Convg = 0.7258D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15051088D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001360484 -0.003627493 0.000298596 2 8 0.001556373 0.000732696 -0.000261766 3 7 0.001666504 -0.006575008 0.000850379 4 6 -0.003778018 0.007764896 -0.000497861 5 6 0.002053926 -0.002610455 -0.000123813 6 8 -0.000762583 -0.002159229 0.000713025 7 6 0.001180962 -0.000534458 -0.000006834 8 1 0.000163854 -0.000276991 -0.000037137 9 1 0.001976103 0.000097944 -0.000054244 10 1 0.001882423 0.000089519 -0.000017238 11 6 -0.001950680 0.004249189 -0.000660411 12 16 -0.004519385 0.001916287 -0.000942388 13 16 0.001403822 0.003424098 -0.000777097 14 6 0.000629015 0.000374660 0.000084484 15 6 -0.001648325 -0.000375696 0.000228081 16 1 0.001918366 -0.000450192 0.000237113 17 1 0.000093800 0.000229021 0.000153996 18 1 -0.000829227 -0.000398796 0.000292905 19 1 -0.002397414 -0.001869992 0.000520207 ------------------------------------------------------------------- Cartesian Forces: Max 0.007764896 RMS 0.002074209 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000021474 Magnitude of corrector gradient = 0.0159854669 Magnitude of analytic gradient = 0.0156599361 Magnitude of difference = 0.0008055377 Angle between gradients (degrees)= 2.6685 Pt 82 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09794 NET REACTION COORDINATE UP TO THIS POINT = 0.89713 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.687179 -1.043536 0.032426 2 8 0 2.625286 1.849031 -0.020415 3 7 0 1.549513 -1.190478 0.041510 4 6 0 0.221587 1.072659 -0.036944 5 6 0 1.446653 1.752896 -0.036150 6 8 0 0.386385 2.564891 -0.046208 7 6 0 4.127255 -0.890211 0.031360 8 1 0 4.375330 0.170479 0.007997 9 1 0 4.529093 -1.348620 0.935062 10 1 0 4.536653 -1.390860 -0.845973 11 6 0 -0.949325 0.460301 -0.012835 12 16 0 -2.310873 1.590047 -0.037866 13 16 0 -1.379664 -1.254909 0.032161 14 6 0 -3.146263 -0.948788 -0.344083 15 6 0 -3.560714 0.341032 0.335999 16 1 0 -3.724438 -1.794853 0.034561 17 1 0 -3.276361 -0.884390 -1.425642 18 1 0 -3.639533 0.214414 1.416168 19 1 0 -4.497762 0.730894 -0.061127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.893712 0.000000 3 N 1.147153 3.224862 0.000000 4 C 3.249960 2.526024 2.625134 0.000000 5 C 3.060007 1.182651 2.946194 1.401253 0.000000 6 O 4.280256 2.350702 3.932348 1.501333 1.335517 7 C 1.448216 3.124427 2.595192 4.371701 3.765130 8 H 2.079491 2.425077 3.136649 4.250827 3.329135 9 H 2.073759 3.842186 3.114698 5.036070 4.479296 10 H 2.076721 3.851203 3.122625 5.034208 4.481865 11 C 3.935447 3.834902 2.995366 1.321589 2.722509 12 S 5.649887 4.942978 4.758171 2.584771 3.761053 13 S 4.072333 5.067231 2.929900 2.826013 4.127908 14 C 5.846348 6.422097 4.717776 3.939923 5.337490 15 C 6.406665 6.377122 5.342908 3.870422 5.215897 16 H 6.455487 7.321195 5.308472 4.878406 6.271499 17 H 6.141262 6.653998 5.053245 4.241952 5.585054 18 H 6.597307 6.632020 5.548838 4.213830 5.508670 19 H 7.401400 7.210388 6.346001 4.731769 6.031681 6 7 8 9 10 6 O 0.000000 7 C 5.092923 0.000000 8 H 4.652723 1.089564 0.000000 9 H 5.782776 1.090087 1.786269 0.000000 10 H 5.788982 1.089940 1.786916 1.781552 0.000000 11 C 2.492897 5.253333 5.332577 5.846689 5.849519 12 S 2.868028 6.899708 6.835392 7.507828 7.511820 13 S 4.209031 5.518982 5.928935 5.978079 5.982676 14 C 4.991420 7.283438 7.612561 7.791481 7.711973 15 C 4.546562 7.791896 7.944650 8.286060 8.364440 16 H 5.992725 7.903637 8.334835 8.314494 8.317702 17 H 5.216904 7.545623 7.855981 8.167836 7.850842 18 H 4.885826 7.966234 8.137745 8.330726 8.633898 19 H 5.217150 8.776528 8.891040 9.316699 9.313349 11 12 13 14 15 11 C 0.000000 12 S 1.769397 0.000000 13 S 1.768944 2.994300 0.000000 14 C 2.630930 2.690229 1.831978 0.000000 15 C 2.637283 1.806078 2.719619 1.515888 0.000000 16 H 3.576201 3.668918 2.406140 1.092466 2.163256 17 H 3.036332 2.996820 2.420730 1.091257 2.164693 18 H 3.056097 2.402482 3.030082 2.166758 1.090417 19 H 3.559066 2.349717 3.697925 2.174383 1.089844 16 17 18 19 16 H 0.000000 17 H 1.778175 0.000000 18 H 2.439919 3.068412 0.000000 19 H 2.643214 2.441897 1.784856 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2898021 0.4608390 0.3435166 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 857.5760851895 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 857.5672679518 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.40534691 A.U. after 12 cycles Convg = 0.8081D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15613963D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001205374 -0.003397211 0.000320523 2 8 0.000592427 -0.000200693 -0.000286571 3 7 0.001699749 -0.005539909 0.000813096 4 6 -0.002011690 0.002340958 -0.000339196 5 6 0.000164479 -0.001513743 -0.000110824 6 8 0.000719102 0.002634954 0.000641688 7 6 0.001108914 -0.000681728 0.000001410 8 1 -0.000098286 -0.000343954 -0.000040450 9 1 0.002047775 0.000061119 -0.000048651 10 1 0.001921928 0.000048939 -0.000028840 11 6 -0.001954886 0.004057095 -0.000700090 12 16 -0.004086923 0.001904405 -0.000929610 13 16 0.001012810 0.003236153 -0.000738561 14 6 0.000510635 0.000405463 0.000041897 15 6 -0.001590561 -0.000334078 0.000203673 16 1 0.002020434 -0.000509500 0.000238385 17 1 0.000039094 0.000246431 0.000121278 18 1 -0.000833051 -0.000393882 0.000264403 19 1 -0.002467323 -0.002020820 0.000576438 ------------------------------------------------------------------- Cartesian Forces: Max 0.005539909 RMS 0.001624342 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.687634 -1.044530 0.032562 2 8 0 2.624087 1.847790 -0.020551 3 7 0 1.549989 -1.191512 0.041770 4 6 0 0.222742 1.068693 -0.036916 5 6 0 1.444860 1.754274 -0.036178 6 8 0 0.388583 2.569713 -0.046039 7 6 0 4.127629 -0.890600 0.031369 8 1 0 4.375016 0.170279 0.007979 9 1 0 4.529919 -1.348638 0.935056 10 1 0 4.537400 -1.390886 -0.845998 11 6 0 -0.950264 0.461337 -0.013126 12 16 0 -2.311837 1.590778 -0.038197 13 16 0 -1.379733 -1.253890 0.031924 14 6 0 -3.146199 -0.948616 -0.344107 15 6 0 -3.561250 0.340933 0.336046 16 1 0 -3.723586 -1.795107 0.034654 17 1 0 -3.276395 -0.884283 -1.425631 18 1 0 -3.639846 0.214273 1.416244 19 1 0 -4.498750 0.729992 -0.060861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.893506 0.000000 3 N 1.147137 3.224117 0.000000 4 C 3.247496 2.524623 2.622270 0.000000 5 C 3.063089 1.183032 2.948692 1.401284 0.000000 6 O 4.284223 2.349319 3.937434 1.510181 1.334450 7 C 1.448200 3.124438 2.595166 4.369398 3.767913 8 H 2.079333 2.424997 3.136303 4.248593 3.331186 9 H 2.073883 3.842204 3.114904 5.033884 4.482069 10 H 2.076888 3.851124 3.122900 5.031940 4.484601 11 C 3.937515 3.833836 2.997697 1.321132 2.721918 12 S 5.651952 4.942642 4.760382 2.587791 3.760254 13 S 4.072751 5.064953 2.930402 2.822597 4.126986 14 C 5.846767 6.420341 4.718271 3.938739 5.336503 15 C 6.407820 6.376219 5.344132 3.871347 5.215095 16 H 6.455007 7.318928 5.308010 4.876472 6.270244 17 H 6.141795 6.652380 5.053874 4.241061 5.584158 18 H 6.598194 6.630959 5.549757 4.214415 5.507756 19 H 7.402822 7.210125 6.347437 4.733685 6.031274 6 7 8 9 10 6 O 0.000000 7 C 5.095117 0.000000 8 H 4.653154 1.089592 0.000000 9 H 5.785039 1.090086 1.786218 0.000000 10 H 5.791283 1.089941 1.786864 1.781570 0.000000 11 C 2.497768 5.254971 5.333270 5.848715 5.851399 12 S 2.872393 6.901362 6.836224 7.509794 7.513649 13 S 4.213426 5.519331 5.928403 5.979014 5.983475 14 C 4.996216 7.283744 7.612133 7.792244 7.712665 15 C 4.551333 7.792840 7.944877 8.287368 8.365677 16 H 5.997341 7.903147 8.333715 8.314470 8.317622 17 H 5.221631 7.546023 7.855663 8.168660 7.851625 18 H 4.890257 7.966950 8.137762 8.331824 8.634908 19 H 5.222147 8.777770 8.891667 9.318230 9.314858 11 12 13 14 15 11 C 0.000000 12 S 1.769222 0.000000 13 S 1.768750 2.994307 0.000000 14 C 2.630522 2.690402 1.831665 0.000000 15 C 2.636980 1.806434 2.719369 1.515854 0.000000 16 H 3.575631 3.669136 2.405530 1.092420 2.163298 17 H 3.035910 2.996877 2.420414 1.091230 2.164671 18 H 3.055812 2.402868 3.029844 2.166757 1.090435 19 H 3.558961 2.350331 3.697657 2.174246 1.089867 16 17 18 19 16 H 0.000000 17 H 1.778205 0.000000 18 H 2.439961 3.068416 0.000000 19 H 2.643128 2.441850 1.784803 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2888372 0.4607607 0.3434052 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 857.3987690544 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 857.3899530735 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.40539677 A.U. after 11 cycles Convg = 0.6190D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15547117D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001263382 -0.003323684 0.000318088 2 8 0.000487987 -0.000404323 -0.000286034 3 7 0.001587572 -0.005516110 0.000808259 4 6 -0.002138657 0.004693869 -0.000367372 5 6 0.000638664 -0.000803917 -0.000104827 6 8 0.000575143 0.000201119 0.000640460 7 6 0.001134292 -0.000649620 0.000001747 8 1 -0.000124294 -0.000341940 -0.000040393 9 1 0.002031384 0.000050791 -0.000047301 10 1 0.001900678 0.000038677 -0.000028738 11 6 -0.002080382 0.003656377 -0.000676181 12 16 -0.003859336 0.001813064 -0.000880223 13 16 0.000935578 0.003135486 -0.000719607 14 6 0.000461870 0.000390897 0.000043334 15 6 -0.001562382 -0.000315084 0.000178935 16 1 0.001962806 -0.000509211 0.000232739 17 1 0.000020898 0.000239555 0.000105555 18 1 -0.000808176 -0.000372204 0.000253832 19 1 -0.002427028 -0.001983743 0.000567727 ------------------------------------------------------------------- Cartesian Forces: Max 0.005516110 RMS 0.001630413 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000107631 Magnitude of corrector gradient = 0.0125069149 Magnitude of analytic gradient = 0.0123093509 Magnitude of difference = 0.0013375207 Angle between gradients (degrees)= 6.1115 Pt 83 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.687809 -1.044809 0.032633 2 8 0 2.623345 1.846791 -0.020621 3 7 0 1.550136 -1.191489 0.041869 4 6 0 0.223543 1.066820 -0.036861 5 6 0 1.443899 1.755528 -0.036176 6 8 0 0.389669 2.571818 -0.045997 7 6 0 4.127784 -0.890814 0.031377 8 1 0 4.374738 0.170164 0.007969 9 1 0 4.530313 -1.348673 0.935053 10 1 0 4.537736 -1.390926 -0.846012 11 6 0 -0.950550 0.461508 -0.013251 12 16 0 -2.311918 1.590986 -0.038288 13 16 0 -1.379967 -1.253626 0.031856 14 6 0 -3.146265 -0.948536 -0.344143 15 6 0 -3.561434 0.340931 0.336037 16 1 0 -3.723231 -1.795245 0.034689 17 1 0 -3.276467 -0.884233 -1.425658 18 1 0 -3.639959 0.214237 1.416249 19 1 0 -4.499181 0.729568 -0.060726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.892809 0.000000 3 N 1.147127 3.222860 0.000000 4 C 3.245984 2.523423 2.620306 0.000000 5 C 3.064953 1.183073 2.949964 1.401281 0.000000 6 O 4.285747 2.348535 3.939147 1.514166 1.333352 7 C 1.448186 3.124184 2.595147 4.368075 3.769738 8 H 2.079062 2.424721 3.135861 4.247166 3.332438 9 H 2.074010 3.841983 3.115116 5.032643 4.483893 10 H 2.077027 3.850841 3.123117 5.030656 4.486405 11 C 3.938115 3.832986 2.998143 1.321156 2.721837 12 S 5.652409 4.941920 4.760678 2.589077 3.759421 13 S 4.073132 5.063778 2.930779 2.821425 4.127210 14 C 5.847020 6.419261 4.718496 3.938488 5.336330 15 C 6.408227 6.375446 5.344435 3.871953 5.214690 16 H 6.454811 7.317548 5.307821 4.875814 6.269948 17 H 6.142067 6.651346 5.054120 4.240924 5.583982 18 H 6.598503 6.630144 5.549961 4.214864 5.507335 19 H 7.403374 7.209727 6.347851 4.734810 6.031036 6 7 8 9 10 6 O 0.000000 7 C 5.096010 0.000000 8 H 4.653131 1.089592 0.000000 9 H 5.785987 1.090089 1.786212 0.000000 10 H 5.792221 1.089947 1.786856 1.781581 0.000000 11 C 2.500133 5.255496 5.333293 5.849435 5.852032 12 S 2.874137 6.901735 6.836099 7.510334 7.514119 13 S 4.215649 5.519688 5.928270 5.979650 5.984038 14 C 4.998460 7.283964 7.611896 7.792709 7.713070 15 C 4.553462 7.793208 7.944785 8.287940 8.366189 16 H 5.999474 7.902938 8.333105 8.314510 8.317612 17 H 5.223821 7.546252 7.855442 8.169117 7.852037 18 H 4.892265 7.967236 8.137602 8.332322 8.635338 19 H 5.224457 8.778305 8.891798 9.318928 9.315526 11 12 13 14 15 11 C 0.000000 12 S 1.769088 0.000000 13 S 1.768649 2.994207 0.000000 14 C 2.630376 2.690511 1.831465 0.000000 15 C 2.636903 1.806667 2.719180 1.515828 0.000000 16 H 3.575331 3.669290 2.405045 1.092392 2.163386 17 H 3.035754 2.996975 2.420229 1.091221 2.164672 18 H 3.055739 2.403083 3.029642 2.166738 1.090447 19 H 3.559058 2.350885 3.697448 2.174106 1.089875 16 17 18 19 16 H 0.000000 17 H 1.778245 0.000000 18 H 2.440012 3.068420 0.000000 19 H 2.643083 2.441808 1.784735 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2884662 0.4607516 0.3433740 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 857.3455380871 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 857.3367230131 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.40538897 A.U. after 10 cycles Convg = 0.5922D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15492488D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001287825 -0.003298513 0.000315847 2 8 0.000725272 -0.000300150 -0.000281449 3 7 0.001532453 -0.005524310 0.000806906 4 6 -0.002522140 0.005404844 -0.000382110 5 6 0.000934171 -0.000969339 -0.000104596 6 8 0.000261279 -0.000453597 0.000641532 7 6 0.001140749 -0.000632169 0.000001835 8 1 -0.000113515 -0.000332986 -0.000040311 9 1 0.002016866 0.000048904 -0.000048188 10 1 0.001884145 0.000037031 -0.000027005 11 6 -0.001913790 0.003662286 -0.000663690 12 16 -0.003837181 0.001771437 -0.000861525 13 16 0.000959197 0.003084466 -0.000709964 14 6 0.000455563 0.000384392 0.000039842 15 6 -0.001549463 -0.000307658 0.000177412 16 1 0.001918902 -0.000503545 0.000229533 17 1 0.000009229 0.000235932 0.000100866 18 1 -0.000793186 -0.000362101 0.000247360 19 1 -0.002396376 -0.001944925 0.000557704 ------------------------------------------------------------------- Cartesian Forces: Max 0.005524310 RMS 0.001671139 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000048263 Magnitude of corrector gradient = 0.0117530766 Magnitude of analytic gradient = 0.0126168218 Magnitude of difference = 0.0015481715 Angle between gradients (degrees)= 6.0481 Pt 83 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.687475 -1.044073 0.032522 2 8 0 2.624254 1.847877 -0.020512 3 7 0 1.549829 -1.190764 0.041653 4 6 0 0.222769 1.069374 -0.036864 5 6 0 1.445141 1.754210 -0.036155 6 8 0 0.388054 2.568533 -0.046130 7 6 0 4.127474 -0.890515 0.031370 8 1 0 4.375014 0.170308 0.007984 9 1 0 4.529653 -1.348647 0.935056 10 1 0 4.537144 -1.390895 -0.845989 11 6 0 -0.949931 0.460866 -0.013031 12 16 0 -2.311316 1.590461 -0.038059 13 16 0 -1.379850 -1.254295 0.032021 14 6 0 -3.146276 -0.948662 -0.344114 15 6 0 -3.561031 0.340988 0.336010 16 1 0 -3.723850 -1.795031 0.034619 17 1 0 -3.276413 -0.884319 -1.425651 18 1 0 -3.639732 0.214336 1.416198 19 1 0 -4.498409 0.730249 -0.060931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.893127 0.000000 3 N 1.147101 3.223599 0.000000 4 C 3.247499 2.524572 2.622113 0.000000 5 C 3.062433 1.182931 2.947861 1.401140 0.000000 6 O 4.283042 2.349594 3.935701 1.508272 1.334412 7 C 1.448163 3.124284 2.595093 4.369501 3.767497 8 H 2.079209 2.424915 3.136132 4.248702 3.330893 9 H 2.073873 3.842059 3.114875 5.033955 4.481650 10 H 2.076859 3.851000 3.122822 5.032041 4.484194 11 C 3.936704 3.833882 2.996610 1.321391 2.722065 12 S 5.650988 4.942309 4.759203 2.587107 3.760025 13 S 4.072755 5.065479 2.930384 2.823574 4.127508 14 C 5.846675 6.420620 4.718138 3.939205 5.336803 15 C 6.407365 6.376172 5.343575 3.871269 5.215118 16 H 6.455155 7.319305 5.308189 4.877061 6.270613 17 H 6.141641 6.652607 5.053662 4.241453 5.584408 18 H 6.597856 6.630996 5.549344 4.214426 5.507855 19 H 7.402289 7.209927 6.346810 4.733403 6.031160 6 7 8 9 10 6 O 0.000000 7 C 5.094534 0.000000 8 H 4.652984 1.089572 0.000000 9 H 5.784451 1.090084 1.786225 0.000000 10 H 5.790665 1.089940 1.786872 1.781562 0.000000 11 C 2.496710 5.254354 5.332907 5.847994 5.850712 12 S 2.871113 6.900585 6.835640 7.508939 7.512832 13 S 4.212554 5.519325 5.928620 5.978846 5.983342 14 C 4.995092 7.283667 7.612218 7.792056 7.712483 15 C 4.550083 7.792465 7.944655 8.286910 8.365224 16 H 5.996246 7.903255 8.333958 8.314466 8.317621 17 H 5.220497 7.545892 7.855692 8.168428 7.851389 18 H 4.889142 7.966676 8.137638 8.331462 8.634556 19 H 5.220826 8.777314 8.891339 9.317709 9.314332 11 12 13 14 15 11 C 0.000000 12 S 1.769176 0.000000 13 S 1.768795 2.994191 0.000000 14 C 2.630650 2.690348 1.831706 0.000000 15 C 2.637052 1.806349 2.719354 1.515846 0.000000 16 H 3.575747 3.669072 2.405563 1.092415 2.163313 17 H 3.036040 2.996892 2.420464 1.091237 2.164679 18 H 3.055896 2.402763 3.029833 2.166740 1.090431 19 H 3.559011 2.350289 3.697629 2.174212 1.089846 16 17 18 19 16 H 0.000000 17 H 1.778197 0.000000 18 H 2.439957 3.068412 0.000000 19 H 2.643125 2.441836 1.784770 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2891654 0.4608070 0.3434539 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 857.4663222672 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 857.4575063387 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.40536937 A.U. after 10 cycles Convg = 0.8706D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15550448D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001319376 -0.003340375 0.000316486 2 8 0.000577968 -0.000272593 -0.000284718 3 7 0.001521658 -0.005553570 0.000811274 4 6 -0.002407089 0.004014875 -0.000364551 5 6 0.000707266 -0.001129442 -0.000107098 6 8 0.000508406 0.000895374 0.000643378 7 6 0.001144758 -0.000651669 0.000001004 8 1 -0.000103459 -0.000333441 -0.000040450 9 1 0.002032034 0.000052621 -0.000045794 10 1 0.001902533 0.000040985 -0.000029486 11 6 -0.001898498 0.003820527 -0.000679130 12 16 -0.003945504 0.001859599 -0.000897309 13 16 0.000987749 0.003156216 -0.000723535 14 6 0.000488757 0.000395000 0.000037734 15 6 -0.001572937 -0.000328579 0.000195383 16 1 0.001963351 -0.000512263 0.000237133 17 1 0.000023769 0.000241690 0.000109815 18 1 -0.000811578 -0.000378177 0.000256999 19 1 -0.002438561 -0.001976775 0.000562865 ------------------------------------------------------------------- Cartesian Forces: Max 0.005553570 RMS 0.001624805 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000073143 Magnitude of corrector gradient = 0.0126308470 Magnitude of analytic gradient = 0.0122670112 Magnitude of difference = 0.0016288133 Angle between gradients (degrees)= 7.3129 Pt 83 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.687532 -1.044211 0.032534 2 8 0 2.623932 1.847692 -0.020528 3 7 0 1.549877 -1.190940 0.041683 4 6 0 0.223108 1.068130 -0.036857 5 6 0 1.444684 1.754527 -0.036162 6 8 0 0.388635 2.569738 -0.046105 7 6 0 4.127521 -0.890559 0.031369 8 1 0 4.374995 0.170290 0.007983 9 1 0 4.529743 -1.348644 0.935059 10 1 0 4.537234 -1.390892 -0.845995 11 6 0 -0.950132 0.461007 -0.013072 12 16 0 -2.311466 1.590610 -0.038119 13 16 0 -1.379861 -1.254137 0.031986 14 6 0 -3.146250 -0.948641 -0.344112 15 6 0 -3.561109 0.340964 0.336025 16 1 0 -3.723724 -1.795063 0.034635 17 1 0 -3.276395 -0.884304 -1.425641 18 1 0 -3.639781 0.214306 1.416218 19 1 0 -4.498544 0.730129 -0.060900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.893089 0.000000 3 N 1.147115 3.223468 0.000000 4 C 3.246566 2.524270 2.621046 0.000000 5 C 3.063059 1.183026 2.948373 1.401210 0.000000 6 O 4.283893 2.349161 3.936863 1.510732 1.334131 7 C 1.448163 3.124338 2.595107 4.368702 3.768110 8 H 2.079217 2.425018 3.136140 4.248093 3.331438 9 H 2.073878 3.842112 3.114898 5.033142 4.482246 10 H 2.076872 3.851045 3.122860 5.031220 4.484792 11 C 3.937050 3.833651 2.996993 1.321233 2.721924 12 S 5.651306 4.942120 4.759554 2.587866 3.759725 13 S 4.072807 5.065023 2.930436 2.822619 4.127319 14 C 5.846710 6.420217 4.718173 3.938826 5.336537 15 C 6.407522 6.375899 5.343738 3.871448 5.214848 16 H 6.455075 7.318841 5.308095 4.876522 6.270330 17 H 6.141683 6.652218 5.053708 4.241137 5.584144 18 H 6.597980 6.630707 5.549469 4.214540 5.507583 19 H 7.402479 7.209732 6.347001 4.733795 6.030917 6 7 8 9 10 6 O 0.000000 7 C 5.094990 0.000000 8 H 4.653100 1.089582 0.000000 9 H 5.784909 1.090082 1.786219 0.000000 10 H 5.791138 1.089939 1.786866 1.781571 0.000000 11 C 2.498026 5.254641 5.333098 5.848317 5.851023 12 S 2.872160 6.900839 6.835802 7.509223 7.513102 13 S 4.213751 5.519370 5.928570 5.978954 5.983441 14 C 4.996320 7.283687 7.612168 7.792121 7.712548 15 C 4.551256 7.792591 7.944714 8.287068 8.365384 16 H 5.997458 7.903175 8.333821 8.314431 8.317588 17 H 5.221683 7.545918 7.855648 8.168494 7.851459 18 H 4.890254 7.966775 8.137671 8.331593 8.634688 19 H 5.221963 8.777478 8.891448 9.317896 9.314525 11 12 13 14 15 11 C 0.000000 12 S 1.769142 0.000000 13 S 1.768733 2.994226 0.000000 14 C 2.630519 2.690408 1.831641 0.000000 15 C 2.636945 1.806435 2.719306 1.515841 0.000000 16 H 3.575603 3.669135 2.405473 1.092408 2.163306 17 H 3.035904 2.996916 2.420391 1.091230 2.164673 18 H 3.055805 2.402859 3.029795 2.166744 1.090435 19 H 3.558924 2.350374 3.697583 2.174207 1.089854 16 17 18 19 16 H 0.000000 17 H 1.778199 0.000000 18 H 2.439956 3.068413 0.000000 19 H 2.643117 2.441836 1.784776 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2889223 0.4608023 0.3434342 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 857.4252851787 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 857.4164695531 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.40536835 A.U. after 10 cycles Convg = 0.4647D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15531359D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001294265 -0.003327253 0.000316574 2 8 0.000566361 -0.000350116 -0.000284909 3 7 0.001540794 -0.005546259 0.000809723 4 6 -0.002363667 0.004687014 -0.000371475 5 6 0.000772242 -0.000914436 -0.000104699 6 8 0.000472758 0.000225078 0.000642485 7 6 0.001147248 -0.000645363 0.000001268 8 1 -0.000114700 -0.000334580 -0.000040456 9 1 0.002030963 0.000050119 -0.000045544 10 1 0.001900740 0.000038378 -0.000029662 11 6 -0.001962153 0.003706908 -0.000675402 12 16 -0.003879356 0.001827284 -0.000882654 13 16 0.000954828 0.003129385 -0.000718308 14 6 0.000469109 0.000392144 0.000039553 15 6 -0.001566078 -0.000317770 0.000185217 16 1 0.001955001 -0.000512687 0.000235399 17 1 0.000020217 0.000240040 0.000105381 18 1 -0.000806958 -0.000372521 0.000254099 19 1 -0.002431615 -0.001975364 0.000563411 ------------------------------------------------------------------- Cartesian Forces: Max 0.005546259 RMS 0.001639339 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000010649 Magnitude of corrector gradient = 0.0122547997 Magnitude of analytic gradient = 0.0123767374 Magnitude of difference = 0.0005668289 Angle between gradients (degrees)= 2.5755 Pt 83 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09580 NET REACTION COORDINATE UP TO THIS POINT = 0.99293 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.692984 -1.058206 0.033888 2 8 0 2.626903 1.846497 -0.021732 3 7 0 1.556345 -1.214139 0.045127 4 6 0 0.212544 1.088918 -0.038448 5 6 0 1.448432 1.749815 -0.036605 6 8 0 0.389839 2.570163 -0.043393 7 6 0 4.132342 -0.893297 0.031379 8 1 0 4.374476 0.168877 0.007809 9 1 0 4.538353 -1.348447 0.934853 10 1 0 4.545262 -1.390745 -0.846113 11 6 0 -0.958065 0.476708 -0.015898 12 16 0 -2.327804 1.598171 -0.041795 13 16 0 -1.375761 -1.241078 0.028972 14 6 0 -3.144300 -0.947004 -0.343965 15 6 0 -3.567678 0.339644 0.336794 16 1 0 -3.715584 -1.797220 0.035608 17 1 0 -3.276394 -0.883291 -1.425221 18 1 0 -3.643146 0.212763 1.417265 19 1 0 -4.508749 0.721871 -0.058525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.905987 0.000000 3 N 1.147340 3.243156 0.000000 4 C 3.281456 2.530482 2.667744 0.000000 5 C 3.072274 1.182524 2.967044 1.401502 0.000000 6 O 4.298315 2.351301 3.960999 1.491826 1.339266 7 C 1.448776 3.126601 2.595937 4.393047 3.767497 8 H 2.081784 2.422662 3.139424 4.262662 3.326120 9 H 2.073974 3.844004 3.114807 5.059713 4.482252 10 H 2.077479 3.852199 3.123960 5.057025 4.484282 11 C 3.960884 3.837754 3.030668 1.321225 2.722583 12 S 5.680702 4.960967 4.796171 2.590891 3.779283 13 S 4.072855 5.055394 2.932274 2.820662 4.114098 14 C 5.850558 6.419835 4.724280 3.937857 5.334838 15 C 6.421965 6.385295 5.362362 3.871989 5.223923 16 H 6.451037 7.314855 5.304084 4.874983 6.265280 17 H 6.147607 6.653604 5.062287 4.240924 5.584396 18 H 6.608754 6.637267 5.563589 4.213441 5.513658 19 H 7.419042 7.223827 6.367437 4.735582 6.045259 6 7 8 9 10 6 O 0.000000 7 C 5.099752 0.000000 8 H 4.652540 1.089677 0.000000 9 H 5.789874 1.090080 1.785648 0.000000 10 H 5.796610 1.089931 1.786272 1.781482 0.000000 11 C 2.490011 5.271754 5.341471 5.869049 5.870541 12 S 2.886235 6.924323 6.853167 7.535285 7.537877 13 S 4.200968 5.519071 5.920611 5.984053 5.987210 14 C 4.995092 7.286514 7.609266 7.798699 7.718707 15 C 4.558695 7.804084 7.950799 8.301511 8.379339 16 H 5.994561 7.899812 8.325585 8.314897 8.317706 17 H 5.222744 7.550573 7.854708 8.176588 7.859465 18 H 4.894468 7.975102 8.140684 8.343083 8.645469 19 H 5.235702 8.791206 8.900668 9.333975 9.330518 11 12 13 14 15 11 C 0.000000 12 S 1.770462 0.000000 13 S 1.768409 2.995451 0.000000 14 C 2.629488 2.689961 1.831200 0.000000 15 C 2.636903 1.806795 2.719915 1.515964 0.000000 16 H 3.574536 3.668869 2.405018 1.092386 2.163048 17 H 3.034870 2.995220 2.419730 1.091156 2.164512 18 H 3.055042 2.403817 3.030189 2.166988 1.090509 19 H 3.559393 2.350469 3.698167 2.174475 1.089949 16 17 18 19 16 H 0.000000 17 H 1.778250 0.000000 18 H 2.440134 3.068479 0.000000 19 H 2.642686 2.441946 1.785054 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2861463 0.4589764 0.3422278 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 856.5124490079 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 856.5036227457 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.40646395 A.U. after 13 cycles Convg = 0.6075D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15846180D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001127927 -0.003013092 0.000335667 2 8 -0.000042468 -0.001121534 -0.000295624 3 7 0.001680074 -0.004598953 0.000762898 4 6 -0.001091873 0.001361590 -0.000267183 5 6 -0.000698514 0.000022922 -0.000091734 6 8 0.001442662 0.003155693 0.000574185 7 6 0.001050468 -0.000742524 0.000012350 8 1 -0.000361625 -0.000396515 -0.000042588 9 1 0.002039523 0.000013188 -0.000051955 10 1 0.001869514 -0.000003486 -0.000029513 11 6 -0.001890530 0.003354154 -0.000667082 12 16 -0.003324370 0.001633202 -0.000794490 13 16 0.000572880 0.002820512 -0.000654785 14 6 0.000315695 0.000396636 0.000001564 15 6 -0.001444327 -0.000251708 0.000133737 16 1 0.001936078 -0.000524393 0.000213526 17 1 -0.000067315 0.000240304 0.000060896 18 1 -0.000760123 -0.000329862 0.000202016 19 1 -0.002353676 -0.002016134 0.000598115 ------------------------------------------------------------------- Cartesian Forces: Max 0.004598953 RMS 0.001435963 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.693353 -1.058700 0.034018 2 8 0 2.625506 1.844712 -0.021851 3 7 0 1.556715 -1.214277 0.045305 4 6 0 0.214006 1.084915 -0.038385 5 6 0 1.446441 1.752005 -0.036611 6 8 0 0.391955 2.574759 -0.043307 7 6 0 4.132622 -0.893668 0.031396 8 1 0 4.373981 0.168678 0.007792 9 1 0 4.539041 -1.348505 0.934845 10 1 0 4.545841 -1.390814 -0.846132 11 6 0 -0.958592 0.477036 -0.016109 12 16 0 -2.327945 1.598510 -0.041931 13 16 0 -1.376201 -1.240638 0.028863 14 6 0 -3.144432 -0.946858 -0.344032 15 6 0 -3.567984 0.339643 0.336776 16 1 0 -3.714978 -1.797445 0.035664 17 1 0 -3.276535 -0.883209 -1.425272 18 1 0 -3.643332 0.212715 1.417261 19 1 0 -4.509464 0.721143 -0.058290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.904741 0.000000 3 N 1.147291 3.241024 0.000000 4 C 3.278336 2.528418 2.663861 0.000000 5 C 3.075685 1.182796 2.969462 1.401395 0.000000 6 O 4.301678 2.349931 3.965011 1.500442 1.337501 7 C 1.448702 3.126173 2.595820 4.390355 3.770913 8 H 2.081262 2.422217 3.138624 4.259931 3.328571 9 H 2.074136 3.843633 3.115054 5.057137 4.485651 10 H 2.077661 3.851721 3.124212 5.054353 4.487641 11 C 3.962032 3.836186 3.031680 1.320984 2.722159 12 S 5.681546 4.959606 4.796870 2.593319 3.777509 13 S 4.073623 5.053278 2.933081 2.818063 4.114306 14 C 5.851082 6.417853 4.724815 3.937083 5.334274 15 C 6.422723 6.383820 5.363037 3.872935 5.222896 16 H 6.450772 7.312342 5.303860 4.873438 6.264508 17 H 6.148161 6.651708 5.062856 4.240382 5.583836 18 H 6.609345 6.635721 5.564087 4.214107 5.512618 19 H 7.420036 7.222986 6.368290 4.737499 6.044497 6 7 8 9 10 6 O 0.000000 7 C 5.101780 0.000000 8 H 4.652780 1.089675 0.000000 9 H 5.791986 1.090079 1.785642 0.000000 10 H 5.798712 1.089936 1.786264 1.781493 0.000000 11 C 2.495027 5.272717 5.341534 5.870339 5.871676 12 S 2.889796 6.924973 6.852934 7.536211 7.538682 13 S 4.205810 5.519740 5.920407 5.985193 5.988218 14 C 4.999825 7.286926 7.608859 7.799526 7.719424 15 C 4.563039 7.804720 7.950614 8.302493 8.380210 16 H 5.999108 7.899472 8.324522 8.314980 8.317695 17 H 5.227349 7.551000 7.854332 8.177400 7.860193 18 H 4.898577 7.975599 8.140384 8.343942 8.646203 19 H 5.240231 8.792116 8.900853 9.335159 9.331646 11 12 13 14 15 11 C 0.000000 12 S 1.770169 0.000000 13 S 1.768283 2.995261 0.000000 14 C 2.629240 2.690133 1.830846 0.000000 15 C 2.636728 1.807170 2.719560 1.515910 0.000000 16 H 3.574018 3.669113 2.404154 1.092332 2.163197 17 H 3.034611 2.995393 2.419407 1.091138 2.164514 18 H 3.054873 2.404145 3.029813 2.166949 1.090521 19 H 3.559503 2.351396 3.697772 2.174211 1.089956 16 17 18 19 16 H 0.000000 17 H 1.778312 0.000000 18 H 2.440222 3.068482 0.000000 19 H 2.642598 2.441864 1.784919 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2853154 0.4589616 0.3421611 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 856.3879156062 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 856.3790910757 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.40650067 A.U. after 11 cycles Convg = 0.6495D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15764458D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001216982 -0.002972342 0.000330591 2 8 0.000080605 -0.001054842 -0.000291600 3 7 0.001497666 -0.004614116 0.000760948 4 6 -0.001508359 0.003474495 -0.000294722 5 6 0.000005386 0.000126622 -0.000088680 6 8 0.000982460 0.001046226 0.000574129 7 6 0.001085261 -0.000702272 0.000011497 8 1 -0.000344096 -0.000375970 -0.000042439 9 1 0.002017987 0.000008715 -0.000049374 10 1 0.001844111 -0.000007382 -0.000029567 11 6 -0.001844802 0.003156307 -0.000640651 12 16 -0.003242839 0.001574552 -0.000760746 13 16 0.000603539 0.002752334 -0.000640188 14 6 0.000300316 0.000379331 -0.000001183 15 6 -0.001423128 -0.000250397 0.000127695 16 1 0.001856426 -0.000516023 0.000208515 17 1 -0.000086085 0.000233526 0.000051143 18 1 -0.000735432 -0.000313497 0.000196784 19 1 -0.002305997 -0.001945264 0.000577848 ------------------------------------------------------------------- Cartesian Forces: Max 0.004614116 RMS 0.001414027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000106631 Magnitude of corrector gradient = 0.0109148874 Magnitude of analytic gradient = 0.0106756715 Magnitude of difference = 0.0015155536 Angle between gradients (degrees)= 7.9498 Pt 84 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.693488 -1.058732 0.034082 2 8 0 2.624965 1.843762 -0.021902 3 7 0 1.556818 -1.213888 0.045361 4 6 0 0.214581 1.083872 -0.038334 5 6 0 1.445749 1.753128 -0.036603 6 8 0 0.392565 2.576016 -0.043304 7 6 0 4.132730 -0.893840 0.031408 8 1 0 4.373670 0.168583 0.007783 9 1 0 4.539332 -1.348553 0.934838 10 1 0 4.546055 -1.390869 -0.846140 11 6 0 -0.958603 0.476924 -0.016167 12 16 0 -2.327709 1.598483 -0.041910 13 16 0 -1.376509 -1.240661 0.028858 14 6 0 -3.144572 -0.946808 -0.344087 15 6 0 -3.568034 0.339676 0.336740 16 1 0 -3.714818 -1.797536 0.035670 17 1 0 -3.276671 -0.883181 -1.425328 18 1 0 -3.643361 0.212733 1.417226 19 1 0 -4.509678 0.720891 -0.058192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.903842 0.000000 3 N 1.147266 3.239550 0.000000 4 C 3.277343 2.527381 2.662387 0.000000 5 C 3.077078 1.182785 2.970225 1.401315 0.000000 6 O 4.302514 2.349524 3.965693 1.502730 1.336557 7 C 1.448660 3.125806 2.595756 4.389545 3.772391 8 H 2.080867 2.421792 3.138040 4.258862 3.329485 9 H 2.074246 3.843310 3.115236 5.056405 4.487135 10 H 2.077766 3.851337 3.124362 5.053570 4.489095 11 C 3.962137 3.835393 3.031497 1.321074 2.722136 12 S 5.681460 4.958784 4.796519 2.593853 3.776630 13 S 4.074064 5.052527 2.933495 2.817718 4.114876 14 C 5.851366 6.417058 4.725047 3.937137 5.334347 15 C 6.422913 6.383113 5.363075 3.873329 5.222572 16 H 6.450753 7.311307 5.303856 4.873208 6.264495 17 H 6.148454 6.650949 5.063092 4.240505 5.583899 18 H 6.609491 6.635002 5.564092 4.214410 5.512303 19 H 7.420322 7.222554 6.368396 4.738225 6.044262 6 7 8 9 10 6 O 0.000000 7 C 5.102383 0.000000 8 H 4.652691 1.089657 0.000000 9 H 5.792640 1.090080 1.785659 0.000000 10 H 5.799328 1.089939 1.786280 1.781493 0.000000 11 C 2.496514 5.272849 5.341234 5.870611 5.871863 12 S 2.890583 6.924906 6.852413 7.536267 7.538677 13 S 4.207358 5.520145 5.920386 5.985784 5.988735 14 C 5.001210 7.287176 7.608671 7.799963 7.719779 15 C 4.564208 7.804906 7.950355 8.302845 8.380480 16 H 6.000399 7.899411 8.324064 8.315112 8.317752 17 H 5.228702 7.551253 7.854153 8.177827 7.860550 18 H 4.899690 7.975750 8.140102 8.344266 8.646439 19 H 5.241537 8.792418 8.900746 9.335593 9.332026 11 12 13 14 15 11 C 0.000000 12 S 1.770031 0.000000 13 S 1.768268 2.995084 0.000000 14 C 2.629259 2.690183 1.830706 0.000000 15 C 2.636761 1.807311 2.719383 1.515879 0.000000 16 H 3.573874 3.669200 2.403715 1.092306 2.163299 17 H 3.034643 2.995501 2.419311 1.091136 2.164521 18 H 3.054888 2.404230 3.029611 2.166922 1.090523 19 H 3.559694 2.351898 3.697569 2.174045 1.089949 16 17 18 19 16 H 0.000000 17 H 1.778351 0.000000 18 H 2.440283 3.068485 0.000000 19 H 2.642552 2.441805 1.784821 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2851445 0.4589719 0.3421548 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 856.3743908234 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 856.3655671136 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.40649620 A.U. after 10 cycles Convg = 0.4989D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15727428D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001250424 -0.002969732 0.000327768 2 8 0.000299007 -0.000864997 -0.000287124 3 7 0.001417680 -0.004635518 0.000761755 4 6 -0.001865083 0.003768342 -0.000304902 5 6 0.000300353 -0.000237266 -0.000091359 6 8 0.000680141 0.000815854 0.000577312 7 6 0.001094334 -0.000685654 0.000010746 8 1 -0.000311818 -0.000360020 -0.000042370 9 1 0.002005624 0.000009969 -0.000048015 10 1 0.001831052 -0.000005637 -0.000029755 11 6 -0.001694759 0.003229158 -0.000630100 12 16 -0.003290913 0.001575123 -0.000759397 13 16 0.000671225 0.002736042 -0.000638379 14 6 0.000318357 0.000374092 -0.000004706 15 6 -0.001419046 -0.000257270 0.000137735 16 1 0.001816024 -0.000510440 0.000207673 17 1 -0.000092052 0.000231185 0.000051528 18 1 -0.000725982 -0.000312132 0.000197568 19 1 -0.002284567 -0.001901098 0.000564023 ------------------------------------------------------------------- Cartesian Forces: Max 0.004635518 RMS 0.001425960 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000015286 Magnitude of corrector gradient = 0.0103328540 Magnitude of analytic gradient = 0.0107657642 Magnitude of difference = 0.0007963245 Angle between gradients (degrees)= 3.6315 Pt 84 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.693303 -1.058445 0.034001 2 8 0 2.625764 1.844778 -0.021830 3 7 0 1.556681 -1.213876 0.045238 4 6 0 0.213796 1.086093 -0.038355 5 6 0 1.446814 1.751870 -0.036596 6 8 0 0.391357 2.573398 -0.043361 7 6 0 4.132550 -0.893623 0.031399 8 1 0 4.373952 0.168684 0.007795 9 1 0 4.538909 -1.348511 0.934838 10 1 0 4.545705 -1.390822 -0.846124 11 6 0 -0.958338 0.476813 -0.016049 12 16 0 -2.327664 1.598277 -0.041836 13 16 0 -1.376265 -1.240851 0.028920 14 6 0 -3.144494 -0.946879 -0.344041 15 6 0 -3.567859 0.339680 0.336747 16 1 0 -3.715125 -1.797393 0.035640 17 1 0 -3.276567 -0.883233 -1.425291 18 1 0 -3.643262 0.212762 1.417224 19 1 0 -4.509256 0.721278 -0.058321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.904546 0.000000 3 N 1.147255 3.240803 0.000000 4 C 3.279059 2.528530 2.664617 0.000000 5 C 3.075157 1.182697 2.968909 1.401284 0.000000 6 O 4.300607 2.350302 3.963492 1.497875 1.337513 7 C 1.448657 3.126033 2.595738 4.390988 3.770469 8 H 2.081133 2.422052 3.138454 4.260360 3.328151 9 H 2.074105 3.843493 3.114996 5.057767 4.485209 10 H 2.077616 3.851590 3.124116 5.055001 4.487201 11 C 3.961565 3.836293 3.031089 1.321218 2.722305 12 S 5.681023 4.959597 4.796240 2.592559 3.777605 13 S 4.073657 5.053704 2.933115 2.819129 4.114663 14 C 5.851088 6.418181 4.724814 3.937579 5.334593 15 C 6.422503 6.383953 5.362781 3.872822 5.223084 16 H 6.450891 7.312701 5.304010 4.874053 6.264831 17 H 6.148136 6.652011 5.062812 4.240810 5.584135 18 H 6.609185 6.635890 5.563906 4.214062 5.512832 19 H 7.419757 7.223025 6.367978 4.737163 6.044614 6 7 8 9 10 6 O 0.000000 7 C 5.101210 0.000000 8 H 4.652562 1.089646 0.000000 9 H 5.791410 1.090071 1.785637 0.000000 10 H 5.798109 1.089931 1.786262 1.781478 0.000000 11 C 2.493610 5.272332 5.341238 5.869899 5.871250 12 S 2.888588 6.924543 6.852580 7.535733 7.538222 13 S 4.204547 5.519748 5.920493 5.985112 5.988149 14 C 4.998501 7.286917 7.608896 7.799457 7.719348 15 C 4.561729 7.804522 7.950460 8.302252 8.379960 16 H 5.997771 7.899546 8.324627 8.314995 8.317699 17 H 5.226059 7.550965 7.854343 8.177308 7.860091 18 H 4.897353 7.975454 8.140280 8.343752 8.646006 19 H 5.238949 8.791859 8.900625 9.334864 9.331341 11 12 13 14 15 11 C 0.000000 12 S 1.770141 0.000000 13 S 1.768349 2.995131 0.000000 14 C 2.629403 2.690048 1.830888 0.000000 15 C 2.636830 1.807063 2.719543 1.515897 0.000000 16 H 3.574152 3.669009 2.404173 1.092315 2.163200 17 H 3.034778 2.995372 2.419456 1.091144 2.164519 18 H 3.054966 2.404019 3.029794 2.166932 1.090515 19 H 3.559575 2.351328 3.697728 2.174158 1.089920 16 17 18 19 16 H 0.000000 17 H 1.778298 0.000000 18 H 2.440218 3.068478 0.000000 19 H 2.642571 2.441840 1.784872 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2856416 0.4589778 0.3421930 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 856.4487410790 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 856.4399164204 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.40648786 A.U. after 10 cycles Convg = 0.7710D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15776478D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001264276 -0.002986062 0.000329102 2 8 0.000123093 -0.000915232 -0.000290684 3 7 0.001424672 -0.004636613 0.000763819 4 6 -0.001710692 0.002607901 -0.000291198 5 6 0.000083635 -0.000260908 -0.000091584 6 8 0.000928982 0.001973332 0.000578125 7 6 0.001096727 -0.000707691 0.000009916 8 1 -0.000320663 -0.000362811 -0.000042734 9 1 0.002021676 0.000009292 -0.000044734 10 1 0.001848339 -0.000005833 -0.000032541 11 6 -0.001700734 0.003302979 -0.000643172 12 16 -0.003330388 0.001635554 -0.000781899 13 16 0.000660271 0.002771368 -0.000643947 14 6 0.000336486 0.000387899 -0.000009935 15 6 -0.001429031 -0.000268799 0.000149481 16 1 0.001853080 -0.000525046 0.000215519 17 1 -0.000084624 0.000236402 0.000054873 18 1 -0.000739413 -0.000321636 0.000201783 19 1 -0.002325693 -0.001934096 0.000569810 ------------------------------------------------------------------- Cartesian Forces: Max 0.004636613 RMS 0.001411844 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000045962 Magnitude of corrector gradient = 0.0108415595 Magnitude of analytic gradient = 0.0106591893 Magnitude of difference = 0.0012556298 Angle between gradients (degrees)= 6.6250 Pt 84 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.693346 -1.058512 0.034014 2 8 0 2.625365 1.844428 -0.021846 3 7 0 1.556706 -1.213908 0.045262 4 6 0 0.214239 1.084696 -0.038344 5 6 0 1.446262 1.752415 -0.036600 6 8 0 0.392005 2.574751 -0.043343 7 6 0 4.132589 -0.893675 0.031399 8 1 0 4.373887 0.168662 0.007793 9 1 0 4.538996 -1.348518 0.934842 10 1 0 4.545786 -1.390829 -0.846130 11 6 0 -0.958479 0.476832 -0.016087 12 16 0 -2.327665 1.598375 -0.041869 13 16 0 -1.376359 -1.240790 0.028906 14 6 0 -3.144506 -0.946857 -0.344049 15 6 0 -3.567909 0.339675 0.336751 16 1 0 -3.715019 -1.797435 0.035654 17 1 0 -3.276567 -0.883218 -1.425293 18 1 0 -3.643298 0.212747 1.417231 19 1 0 -4.509379 0.721161 -0.058288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.904273 0.000000 3 N 1.147268 3.240364 0.000000 4 C 3.277887 2.528041 2.663229 0.000000 5 C 3.075957 1.182780 2.969507 1.401332 0.000000 6 O 4.301483 2.349836 3.964634 1.500630 1.337064 7 C 1.448654 3.125983 2.595749 4.390021 3.771309 8 H 2.081071 2.422065 3.138377 4.259567 3.328848 9 H 2.074131 3.843454 3.115049 5.056792 4.486032 10 H 2.077648 3.851538 3.124177 5.054013 4.488025 11 C 3.961769 3.835921 3.031257 1.321084 2.722189 12 S 5.681141 4.959179 4.796339 2.593291 3.777074 13 S 4.073788 5.053211 2.933233 2.818228 4.114700 14 C 5.851147 6.417671 4.724857 3.937237 5.334393 15 C 6.422608 6.383535 5.362860 3.873035 5.222752 16 H 6.450826 7.312109 5.303931 4.873523 6.264621 17 H 6.148184 6.651505 5.062847 4.240524 5.583919 18 H 6.609270 6.635470 5.563963 4.214213 5.512515 19 H 7.419906 7.222717 6.368093 4.737629 6.044305 6 7 8 9 10 6 O 0.000000 7 C 5.101719 0.000000 8 H 4.652662 1.089652 0.000000 9 H 5.791927 1.090072 1.785641 0.000000 10 H 5.798637 1.089932 1.786266 1.781488 0.000000 11 C 2.495159 5.272525 5.341316 5.870128 5.871462 12 S 2.889623 6.924635 6.852543 7.535860 7.538336 13 S 4.206030 5.519873 5.920500 5.985294 5.988322 14 C 4.999906 7.286968 7.608837 7.799558 7.719443 15 C 4.562999 7.804618 7.950445 8.302387 8.380090 16 H 5.999158 7.899478 8.324465 8.314977 8.317679 17 H 5.227405 7.551004 7.854275 8.177394 7.860173 18 H 4.898573 7.975533 8.140252 8.343871 8.646118 19 H 5.240190 8.792006 8.900676 9.335040 9.331518 11 12 13 14 15 11 C 0.000000 12 S 1.770083 0.000000 13 S 1.768296 2.995138 0.000000 14 C 2.629290 2.690120 1.830803 0.000000 15 C 2.636746 1.807175 2.719473 1.515890 0.000000 16 H 3.574001 3.669099 2.404004 1.092310 2.163224 17 H 3.034655 2.995427 2.419369 1.091137 2.164520 18 H 3.054897 2.404128 3.029724 2.166929 1.090519 19 H 3.559547 2.351521 3.697658 2.174126 1.089933 16 17 18 19 16 H 0.000000 17 H 1.778313 0.000000 18 H 2.440231 3.068481 0.000000 19 H 2.642566 2.441836 1.784864 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2853816 0.4589845 0.3421784 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 856.4105391999 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 856.4017149763 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.40648845 A.U. after 10 cycles Convg = 0.4840D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15752442D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001238872 -0.002979757 0.000328964 2 8 0.000159047 -0.000942301 -0.000290284 3 7 0.001441319 -0.004632575 0.000762396 4 6 -0.001716168 0.003345963 -0.000298379 5 6 0.000196031 -0.000144331 -0.000089259 6 8 0.000824568 0.001247059 0.000576656 7 6 0.001097373 -0.000698516 0.000010322 8 1 -0.000324362 -0.000361592 -0.000042682 9 1 0.002018060 0.000008213 -0.000045349 10 1 0.001844080 -0.000007103 -0.000032017 11 6 -0.001739049 0.003218098 -0.000637976 12 16 -0.003288449 0.001601092 -0.000767341 13 16 0.000647658 0.002750523 -0.000639242 14 6 0.000319519 0.000382140 -0.000007165 15 6 -0.001423477 -0.000259878 0.000139804 16 1 0.001839074 -0.000520829 0.000212251 17 1 -0.000089189 0.000234367 0.000051212 18 1 -0.000733496 -0.000315475 0.000199131 19 1 -0.002311410 -0.001925098 0.000568957 ------------------------------------------------------------------- Cartesian Forces: Max 0.004632575 RMS 0.001415652 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000013262 Magnitude of corrector gradient = 0.0105776196 Magnitude of analytic gradient = 0.0106879406 Magnitude of difference = 0.0006271241 Angle between gradients (degrees)= 3.3271 Pt 84 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09766 NET REACTION COORDINATE UP TO THIS POINT = 1.09059 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.699426 -1.073150 0.035631 2 8 0 2.626700 1.840401 -0.023263 3 7 0 1.563745 -1.236661 0.049018 4 6 0 0.205199 1.101850 -0.039828 5 6 0 1.447713 1.750668 -0.037048 6 8 0 0.395431 2.580240 -0.040507 7 6 0 4.137926 -0.897070 0.031451 8 1 0 4.372405 0.166899 0.007583 9 1 0 4.548864 -1.348466 0.934607 10 1 0 4.554790 -1.390852 -0.846278 11 6 0 -0.966852 0.492854 -0.019188 12 16 0 -2.343998 1.606190 -0.045638 13 16 0 -1.372978 -1.227278 0.025740 14 6 0 -3.142882 -0.945016 -0.344071 15 6 0 -3.574883 0.338382 0.337450 16 1 0 -3.706098 -1.799944 0.036675 17 1 0 -3.277015 -0.882078 -1.425026 18 1 0 -3.646872 0.211191 1.418217 19 1 0 -4.520621 0.711838 -0.055524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.915054 0.000000 3 N 1.147470 3.256288 0.000000 4 C 3.310211 2.531680 2.705952 0.000000 5 C 3.089663 1.182478 2.990820 1.401718 0.000000 6 O 4.319891 2.350792 3.992707 1.490579 1.339963 7 C 1.449242 3.127386 2.596543 4.412154 3.775242 8 H 2.082635 2.418480 3.140107 4.271065 3.326280 9 H 2.074699 3.844620 3.115718 5.081437 4.490644 10 H 2.078720 3.851738 3.125969 5.077684 4.491985 11 C 3.987101 3.837906 3.065909 1.320986 2.722598 12 S 5.711532 4.976263 4.833344 2.598614 3.794472 13 S 4.075332 5.040882 2.936831 2.814210 4.102244 14 C 5.856036 6.414791 4.732009 3.935971 5.332404 15 C 6.438204 6.391073 5.382327 3.874821 5.230800 16 H 6.446625 7.304796 5.299876 4.870780 6.258917 17 H 6.155313 6.650615 5.072622 4.240348 5.583985 18 H 6.620920 6.640023 5.578666 4.213979 5.517480 19 H 7.437982 7.235945 6.389607 4.741911 6.058095 6 7 8 9 10 6 O 0.000000 7 C 5.109122 0.000000 8 H 4.652188 1.089762 0.000000 9 H 5.799706 1.090101 1.785173 0.000000 10 H 5.806816 1.089956 1.785758 1.781399 0.000000 11 C 2.492679 5.290861 5.349265 5.892649 5.892450 12 S 2.907451 6.948927 6.869094 7.563228 7.564163 13 S 4.198673 5.520791 5.912148 5.992407 5.993798 14 C 5.003922 7.290643 7.605232 7.807736 7.726910 15 C 4.575169 7.817122 7.955979 8.318492 8.395418 16 H 6.001209 7.895816 8.314537 8.315918 8.318007 17 H 5.233679 7.556645 7.852792 8.187170 7.869623 18 H 4.907187 7.984638 8.142522 8.356823 8.658045 19 H 5.259155 8.807189 8.909930 9.353115 9.349315 11 12 13 14 15 11 C 0.000000 12 S 1.771086 0.000000 13 S 1.767996 2.996083 0.000000 14 C 2.628331 2.689968 1.830025 0.000000 15 C 2.636831 1.808085 2.719712 1.515984 0.000000 16 H 3.572606 3.669310 2.402397 1.092283 2.163359 17 H 3.033755 2.994112 2.418520 1.091062 2.164387 18 H 3.054173 2.405488 3.029649 2.167136 1.090604 19 H 3.560694 2.353221 3.697895 2.174072 1.090100 16 17 18 19 16 H 0.000000 17 H 1.778528 0.000000 18 H 2.440661 3.068560 0.000000 19 H 2.642158 2.441856 1.784935 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2817708 0.4571101 0.3408873 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 855.3665731044 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 855.3577412828 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.40747291 A.U. after 12 cycles Convg = 0.9669D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15938573D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 1.92D-10 1.67D-07 XBig12= 2.38D-01 1.76D-01. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 1.92D-10 1.67D-07 XBig12= 8.44D-02 9.77D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 1.92D-10 1.67D-07 XBig12= 3.60D-03 9.85D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 1.92D-10 1.67D-07 XBig12= 7.28D-05 1.17D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 1.92D-10 1.67D-07 XBig12= 9.06D-07 1.60D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 35 vectors produced by pass 5 Test12= 1.92D-10 1.67D-07 XBig12= 6.30D-09 1.10D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 6 Test12= 1.92D-10 1.67D-07 XBig12= 3.59D-11 8.15D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 310 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001130173 -0.002696672 0.000344719 2 8 -0.000164629 -0.001401345 -0.000293653 3 7 0.001465481 -0.003762561 0.000716061 4 6 -0.000979433 0.001686665 -0.000238049 5 6 -0.000647151 0.000361175 -0.000080305 6 8 0.001235001 0.002605488 0.000518785 7 6 0.001014613 -0.000724734 0.000023335 8 1 -0.000502992 -0.000399682 -0.000043401 9 1 0.001973669 -0.000019408 -0.000059383 10 1 0.001758393 -0.000041369 -0.000025080 11 6 -0.001551722 0.002832877 -0.000593073 12 16 -0.002806537 0.001319017 -0.000644547 13 16 0.000357015 0.002443153 -0.000575142 14 6 0.000191331 0.000369754 -0.000032813 15 6 -0.001255876 -0.000195033 0.000080221 16 1 0.001730685 -0.000479955 0.000173641 17 1 -0.000183584 0.000223376 0.000012361 18 1 -0.000648713 -0.000257617 0.000138760 19 1 -0.002115725 -0.001863129 0.000577562 ------------------------------------------------------------------- Cartesian Forces: Max 0.003762561 RMS 0.001261387 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.699681 -1.073330 0.035749 2 8 0 2.625892 1.839017 -0.023356 3 7 0 1.563929 -1.236036 0.049116 4 6 0 0.205990 1.100079 -0.039769 5 6 0 1.446587 1.752062 -0.037047 6 8 0 0.396371 2.582504 -0.040472 7 6 0 4.138127 -0.897342 0.031475 8 1 0 4.371912 0.166752 0.007569 9 1 0 4.549375 -1.348534 0.934585 10 1 0 4.555163 -1.390935 -0.846283 11 6 0 -0.966909 0.492781 -0.019270 12 16 0 -2.343787 1.606129 -0.045605 13 16 0 -1.373407 -1.227223 0.025719 14 6 0 -3.143067 -0.944924 -0.344158 15 6 0 -3.574951 0.338420 0.337391 16 1 0 -3.705827 -1.800051 0.036675 17 1 0 -3.277250 -0.882025 -1.425108 18 1 0 -3.646897 0.211226 1.418150 19 1 0 -4.520930 0.711429 -0.055359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.913881 0.000000 3 N 1.147426 3.254070 0.000000 4 C 3.308762 2.530262 2.703577 0.000000 5 C 3.091664 1.182586 2.991643 1.401489 0.000000 6 O 4.321593 2.350283 3.994054 1.494600 1.338879 7 C 1.449177 3.126903 2.596444 4.410949 3.777357 8 H 2.082055 2.417853 3.139158 4.269455 3.327570 9 H 2.074852 3.844206 3.116023 5.080361 4.492779 10 H 2.078862 3.851219 3.126215 5.076507 4.494057 11 C 3.987433 3.836742 3.065718 1.320955 2.722328 12 S 5.711628 4.975182 4.832920 2.599515 3.793191 13 S 4.076008 5.039706 2.937442 2.813382 4.102737 14 C 5.856495 6.413590 4.732359 3.935844 5.332258 15 C 6.438559 6.390022 5.382388 3.875292 5.230146 16 H 6.446601 7.303224 5.299867 4.870205 6.258619 17 H 6.155844 6.649516 5.073034 4.240384 5.583884 18 H 6.621191 6.638940 5.578667 4.214299 5.516824 19 H 7.438474 7.235298 6.389761 4.742896 6.057599 6 7 8 9 10 6 O 0.000000 7 C 5.110308 0.000000 8 H 4.652213 1.089736 0.000000 9 H 5.800969 1.090095 1.785202 0.000000 10 H 5.808021 1.089960 1.785787 1.781382 0.000000 11 C 2.495180 5.291164 5.348834 5.893189 5.892845 12 S 2.908917 6.948994 6.868423 7.563497 7.564324 13 S 4.201252 5.521401 5.912038 5.993339 5.994592 14 C 5.006256 7.291032 7.604896 7.808441 7.727471 15 C 4.577127 7.817434 7.955557 8.319083 8.395863 16 H 6.003396 7.895728 8.313785 8.316157 8.318110 17 H 5.235998 7.557095 7.852526 8.187908 7.870243 18 H 4.909028 7.984885 8.142052 8.357366 8.658427 19 H 5.261273 8.807664 8.909729 9.353816 9.349918 11 12 13 14 15 11 C 0.000000 12 S 1.770884 0.000000 13 S 1.767959 2.995765 0.000000 14 C 2.628348 2.689955 1.829808 0.000000 15 C 2.636839 1.808186 2.719407 1.515917 0.000000 16 H 3.572377 3.669330 2.401756 1.092233 2.163473 17 H 3.033834 2.994210 2.418404 1.091061 2.164374 18 H 3.054142 2.405500 3.029316 2.167084 1.090594 19 H 3.560923 2.353834 3.697546 2.173802 1.090075 16 17 18 19 16 H 0.000000 17 H 1.778555 0.000000 18 H 2.440733 3.068542 0.000000 19 H 2.642044 2.441731 1.784759 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2814977 0.4571160 0.3408714 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 855.3346114891 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 855.3257809779 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.40748523 A.U. after 10 cycles Convg = 0.5406D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15895194D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001199509 -0.002668943 0.000338673 2 8 -0.000051989 -0.001222798 -0.000289396 3 7 0.001328712 -0.003802335 0.000715390 4 6 -0.001344889 0.002518492 -0.000251030 5 6 -0.000122205 0.000172276 -0.000082093 6 8 0.000922802 0.001771237 0.000520840 7 6 0.001021021 -0.000720838 0.000019343 8 1 -0.000462137 -0.000371755 -0.000043265 9 1 0.001957035 -0.000017231 -0.000053723 10 1 0.001739251 -0.000036875 -0.000026112 11 6 -0.001483386 0.002823666 -0.000576041 12 16 -0.002804838 0.001371750 -0.000653360 13 16 0.000461871 0.002390196 -0.000573470 14 6 0.000199664 0.000340577 -0.000044961 15 6 -0.001295573 -0.000226828 0.000106936 16 1 0.001666242 -0.000481322 0.000175376 17 1 -0.000189603 0.000216810 0.000009518 18 1 -0.000644095 -0.000261480 0.000153297 19 1 -0.002097394 -0.001794596 0.000554078 ------------------------------------------------------------------- Cartesian Forces: Max 0.003802335 RMS 0.001247359 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000003434 Magnitude of corrector gradient = 0.0094284518 Magnitude of analytic gradient = 0.0094173543 Magnitude of difference = 0.0000882291 Angle between gradients (degrees)= 0.5322 Pt 85 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.699814 -1.073370 0.035826 2 8 0 2.625519 1.838339 -0.023401 3 7 0 1.564020 -1.235696 0.049203 4 6 0 0.206311 1.099450 -0.039782 5 6 0 1.446108 1.752731 -0.037057 6 8 0 0.396735 2.583591 -0.040460 7 6 0 4.138210 -0.897487 0.031490 8 1 0 4.371620 0.166681 0.007560 9 1 0 4.549613 -1.348575 0.934571 10 1 0 4.555300 -1.390986 -0.846286 11 6 0 -0.966810 0.492643 -0.019286 12 16 0 -2.343533 1.606037 -0.045537 13 16 0 -1.373605 -1.227340 0.025716 14 6 0 -3.143207 -0.944918 -0.344223 15 6 0 -3.574966 0.338425 0.337364 16 1 0 -3.705813 -1.800094 0.036657 17 1 0 -3.277433 -0.882024 -1.425173 18 1 0 -3.646891 0.211259 1.418116 19 1 0 -4.520992 0.711332 -0.055298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.913258 0.000000 3 N 1.147413 3.252959 0.000000 4 C 3.308235 2.529583 2.702628 0.000000 5 C 3.092561 1.182593 2.991996 1.401384 0.000000 6 O 4.322425 2.350143 3.994690 1.496307 1.338478 7 C 1.449116 3.126658 2.596373 4.410517 3.778329 8 H 2.081696 2.417492 3.138632 4.268735 3.328088 9 H 2.074906 3.843991 3.116149 5.080005 4.493762 10 H 2.078901 3.850939 3.126304 5.076064 4.494984 11 C 3.987426 3.836110 3.065444 1.320927 2.722188 12 S 5.711496 4.974528 4.832534 2.599686 3.792488 13 S 4.076340 5.039226 2.937731 2.813251 4.103114 14 C 5.856776 6.413084 4.732581 3.935912 5.332304 15 C 6.438707 6.389516 5.382385 3.875494 5.229879 16 H 6.446719 7.302573 5.299985 4.870105 6.258617 17 H 6.156185 6.649074 5.073316 4.240522 5.583963 18 H 6.621304 6.638410 5.578638 4.214442 5.516548 19 H 7.438649 7.234900 6.389773 4.743235 6.057320 6 7 8 9 10 6 O 0.000000 7 C 5.110941 0.000000 8 H 4.652255 1.089727 0.000000 9 H 5.801638 1.090086 1.785225 0.000000 10 H 5.808639 1.089952 1.785810 1.781371 0.000000 11 C 2.496351 5.291150 5.348439 5.893288 5.892850 12 S 2.909417 6.948853 6.867885 7.563451 7.564208 13 S 4.202580 5.521679 5.911957 5.993765 5.994922 14 C 5.007379 7.291258 7.604737 7.808824 7.727746 15 C 4.577983 7.817552 7.955281 8.319339 8.396018 16 H 6.004460 7.895785 8.313481 8.316380 8.318230 17 H 5.237121 7.557372 7.852421 8.188328 7.870570 18 H 4.909818 7.984977 8.141755 8.357606 8.658559 19 H 5.262092 8.807815 8.909497 9.354086 9.350106 11 12 13 14 15 11 C 0.000000 12 S 1.770791 0.000000 13 S 1.768008 2.995641 0.000000 14 C 2.628473 2.689993 1.829784 0.000000 15 C 2.636941 1.808281 2.719326 1.515897 0.000000 16 H 3.572382 3.669372 2.401533 1.092209 2.163517 17 H 3.034009 2.994330 2.418446 1.091066 2.164384 18 H 3.054200 2.405500 3.029221 2.167091 1.090582 19 H 3.561086 2.354128 3.697439 2.173691 1.090050 16 17 18 19 16 H 0.000000 17 H 1.778569 0.000000 18 H 2.440788 3.068560 0.000000 19 H 2.642013 2.441675 1.784678 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2813264 0.4571279 0.3408661 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 855.3183800490 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 855.3095501350 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.40748455 A.U. after 10 cycles Convg = 0.3817D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15875948D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001186752 -0.002673723 0.000337394 2 8 0.000055930 -0.001118647 -0.000286414 3 7 0.001285247 -0.003816312 0.000715264 4 6 -0.001465880 0.002830832 -0.000252595 5 6 0.000016525 0.000063812 -0.000085569 6 8 0.000805128 0.001406497 0.000521364 7 6 0.001036060 -0.000700430 0.000018776 8 1 -0.000432856 -0.000361424 -0.000043341 9 1 0.001951323 -0.000017359 -0.000047944 10 1 0.001734435 -0.000036911 -0.000031685 11 6 -0.001503652 0.002826267 -0.000570660 12 16 -0.002845014 0.001377856 -0.000654582 13 16 0.000502194 0.002404750 -0.000581259 14 6 0.000226932 0.000343522 -0.000040244 15 6 -0.001271399 -0.000228522 0.000110593 16 1 0.001641843 -0.000484442 0.000177443 17 1 -0.000185447 0.000215236 0.000013030 18 1 -0.000641544 -0.000267930 0.000160210 19 1 -0.002096577 -0.001763073 0.000540219 ------------------------------------------------------------------- Cartesian Forces: Max 0.003816312 RMS 0.001250576 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000006383 Magnitude of corrector gradient = 0.0093084796 Magnitude of analytic gradient = 0.0094416403 Magnitude of difference = 0.0004325468 Angle between gradients (degrees)= 2.5154 Pt 85 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.699717 -1.073301 0.035770 2 8 0 2.625859 1.838841 -0.023363 3 7 0 1.563949 -1.235876 0.049131 4 6 0 0.206048 1.100208 -0.039774 5 6 0 1.446555 1.752237 -0.037049 6 8 0 0.396333 2.582532 -0.040479 7 6 0 4.138133 -0.897379 0.031480 8 1 0 4.371804 0.166729 0.007567 9 1 0 4.549415 -1.348544 0.934578 10 1 0 4.555169 -1.390949 -0.846282 11 6 0 -0.966786 0.492706 -0.019261 12 16 0 -2.343635 1.606057 -0.045559 13 16 0 -1.373459 -1.227322 0.025726 14 6 0 -3.143138 -0.944944 -0.344180 15 6 0 -3.574957 0.338423 0.337380 16 1 0 -3.705871 -1.800062 0.036662 17 1 0 -3.277323 -0.882043 -1.425135 18 1 0 -3.646900 0.211246 1.418138 19 1 0 -4.520912 0.711442 -0.055349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.913679 0.000000 3 N 1.147423 3.253735 0.000000 4 C 3.308812 2.530086 2.703532 0.000000 5 C 3.091826 1.182559 2.991659 1.401430 0.000000 6 O 4.321633 2.350353 3.993944 1.494488 1.338793 7 C 1.449140 3.126800 2.596404 4.410977 3.777533 8 H 2.081909 2.417693 3.138962 4.269327 3.327598 9 H 2.074848 3.844104 3.116042 5.080411 4.492954 10 H 2.078850 3.851101 3.126214 5.076532 4.494214 11 C 3.987312 3.836560 3.065500 1.320991 2.722306 12 S 5.711478 4.974993 4.832677 2.599385 3.793017 13 S 4.076099 5.039673 2.937513 2.813632 4.102949 14 C 5.856603 6.413557 4.732442 3.936033 5.332391 15 C 6.438592 6.389954 5.382365 3.875378 5.230167 16 H 6.446684 7.303151 5.299949 4.870371 6.258734 17 H 6.155959 6.649491 5.073123 4.240568 5.584016 18 H 6.621221 6.638863 5.578646 4.214377 5.516838 19 H 7.438488 7.235219 6.389718 4.742946 6.057578 6 7 8 9 10 6 O 0.000000 7 C 5.110384 0.000000 8 H 4.652181 1.089725 0.000000 9 H 5.801050 1.090086 1.785202 0.000000 10 H 5.808080 1.089953 1.785789 1.781374 0.000000 11 C 2.495178 5.291040 5.348601 5.893088 5.892717 12 S 2.908772 6.948845 6.868160 7.563364 7.564173 13 S 4.201372 5.521461 5.912001 5.993424 5.994648 14 C 5.006313 7.291110 7.604861 7.808552 7.727546 15 C 4.577111 7.817451 7.955455 8.319129 8.395876 16 H 6.003428 7.895775 8.313721 8.316241 8.318158 17 H 5.236058 7.557179 7.852497 8.188021 7.870324 18 H 4.909001 7.984899 8.141948 8.357413 8.658439 19 H 5.261226 8.807662 8.909606 9.353840 9.349913 11 12 13 14 15 11 C 0.000000 12 S 1.770863 0.000000 13 S 1.768022 2.995724 0.000000 14 C 2.628482 2.689978 1.829845 0.000000 15 C 2.636959 1.808229 2.719426 1.515922 0.000000 16 H 3.572464 3.669345 2.401728 1.092216 2.163489 17 H 3.033974 2.994269 2.418453 1.091066 2.164389 18 H 3.054235 2.405495 3.029328 2.167099 1.090590 19 H 3.561034 2.353926 3.697546 2.173775 1.090051 16 17 18 19 16 H 0.000000 17 H 1.778556 0.000000 18 H 2.440761 3.068561 0.000000 19 H 2.642047 2.441725 1.784729 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2814958 0.4571221 0.3408747 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 855.3389441036 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 855.3301137278 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.40748278 A.U. after 10 cycles Convg = 0.5042D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15892669D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001178969 -0.002676891 0.000338276 2 8 -0.000004655 -0.001157974 -0.000288284 3 7 0.001320312 -0.003807708 0.000716029 4 6 -0.001419317 0.002403966 -0.000250705 5 6 -0.000083494 0.000057082 -0.000083958 6 8 0.000892165 0.001877211 0.000522189 7 6 0.001030527 -0.000714093 0.000018371 8 1 -0.000447471 -0.000364634 -0.000043480 9 1 0.001957966 -0.000018520 -0.000048873 10 1 0.001740469 -0.000037646 -0.000030043 11 6 -0.001479701 0.002844202 -0.000575028 12 16 -0.002842655 0.001377213 -0.000655776 13 16 0.000479422 0.002412864 -0.000578766 14 6 0.000225344 0.000353623 -0.000043561 15 6 -0.001267790 -0.000230317 0.000110715 16 1 0.001658035 -0.000487939 0.000179107 17 1 -0.000187583 0.000216717 0.000013023 18 1 -0.000644695 -0.000265305 0.000154786 19 1 -0.002105850 -0.001781853 0.000545978 ------------------------------------------------------------------- Cartesian Forces: Max 0.003807708 RMS 0.001248603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000005788 Magnitude of corrector gradient = 0.0094775820 Magnitude of analytic gradient = 0.0094267485 Magnitude of difference = 0.0004173079 Angle between gradients (degrees)= 2.5109 Pt 85 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09938 NET REACTION COORDINATE UP TO THIS POINT = 1.18997 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.706335 -1.088301 0.037675 2 8 0 2.625818 1.832297 -0.024986 3 7 0 1.571310 -1.257219 0.053168 4 6 0 0.198203 1.114509 -0.041196 5 6 0 1.446104 1.752818 -0.037527 6 8 0 0.401364 2.592117 -0.037536 7 6 0 4.143921 -0.901363 0.031588 8 1 0 4.369319 0.164670 0.007323 9 1 0 4.560412 -1.348648 0.934298 10 1 0 4.564939 -1.391162 -0.846452 11 6 0 -0.975216 0.508576 -0.022487 12 16 0 -2.359559 1.613774 -0.049233 13 16 0 -1.370778 -1.213825 0.022460 14 6 0 -3.141901 -0.942995 -0.344411 15 6 0 -3.582093 0.337151 0.337988 16 1 0 -3.696595 -1.802786 0.037655 17 1 0 -3.278375 -0.880826 -1.425062 18 1 0 -3.650504 0.209744 1.419020 19 1 0 -4.532704 0.701468 -0.052284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.922380 0.000000 3 N 1.147630 3.265456 0.000000 4 C 3.339060 2.531560 2.742156 0.000000 5 C 3.108987 1.182455 3.014005 1.401681 0.000000 6 O 4.343274 2.350676 4.024225 1.491514 1.340113 7 C 1.449703 3.127416 2.597196 4.431448 3.785191 8 H 2.082396 2.412844 3.138904 4.278172 3.327073 9 H 2.075889 3.844645 3.117608 5.103685 4.501383 10 H 2.080340 3.850414 3.128749 5.098550 4.501790 11 C 4.013409 3.836624 3.099766 1.320763 2.722343 12 S 5.742129 4.990223 4.868759 2.606046 3.808220 13 S 4.079073 5.025324 2.942568 2.808361 4.091380 14 C 5.862505 6.408655 4.740376 3.934661 5.330232 15 C 6.454953 6.395730 5.401916 3.877976 5.237164 16 H 6.442671 7.293193 5.296104 4.866856 6.252626 17 H 6.164365 6.646859 5.083924 4.240641 5.584087 18 H 6.633433 6.641539 5.593288 4.214662 5.520690 19 H 7.457549 7.247341 6.411440 4.748916 6.070559 6 7 8 9 10 6 O 0.000000 7 C 5.120148 0.000000 8 H 4.651793 1.089871 0.000000 9 H 5.811349 1.090144 1.784918 0.000000 10 H 5.818610 1.090006 1.785445 1.781263 0.000000 11 C 2.497267 5.310029 5.355670 5.916747 5.914494 12 S 2.929162 6.973357 6.883378 7.591395 7.590381 13 S 4.198724 5.523552 5.903320 6.002386 6.001599 14 C 5.014571 7.295637 7.600596 7.818266 7.736168 15 C 4.592801 7.830651 7.960153 8.336539 8.412140 16 H 6.009501 7.892167 8.302456 8.317956 8.318896 17 H 5.246621 7.563910 7.850605 8.199513 7.881168 18 H 4.920863 7.994535 8.143247 8.371540 8.671146 19 H 5.283919 8.823827 8.918391 9.373424 9.368933 11 12 13 14 15 11 C 0.000000 12 S 1.771605 0.000000 13 S 1.767811 2.996355 0.000000 14 C 2.627778 2.690029 1.828886 0.000000 15 C 2.637259 1.809501 2.719375 1.515985 0.000000 16 H 3.570983 3.669891 2.399278 1.092200 2.163941 17 H 3.033512 2.993351 2.417672 1.091007 2.164268 18 H 3.053590 2.406991 3.028874 2.167297 1.090662 19 H 3.562838 2.356877 3.697527 2.173459 1.090275 16 17 18 19 16 H 0.000000 17 H 1.778893 0.000000 18 H 2.441429 3.068652 0.000000 19 H 2.641676 2.441621 1.784602 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2773556 0.4552373 0.3395418 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 854.2137956616 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 854.2049607524 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.40837289 A.U. after 13 cycles Convg = 0.4211D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15976865D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001045364 -0.002423023 0.000351284 2 8 -0.000196672 -0.001327463 -0.000287290 3 7 0.001373022 -0.003140536 0.000686678 4 6 -0.001012318 0.002353366 -0.000229543 5 6 -0.000328734 0.000286329 -0.000079621 6 8 0.000921276 0.001705144 0.000466055 7 6 0.000935842 -0.000690401 0.000031587 8 1 -0.000546909 -0.000399315 -0.000042214 9 1 0.001862070 -0.000029373 -0.000070098 10 1 0.001606145 -0.000056632 -0.000017422 11 6 -0.001376325 0.002465074 -0.000506497 12 16 -0.002430549 0.001086904 -0.000525599 13 16 0.000335096 0.002116422 -0.000529745 14 6 0.000110016 0.000294459 -0.000054723 15 6 -0.001131419 -0.000183348 0.000056480 16 1 0.001480004 -0.000405127 0.000126387 17 1 -0.000271359 0.000189304 -0.000017014 18 1 -0.000550750 -0.000211857 0.000109521 19 1 -0.001823802 -0.001629927 0.000531774 ------------------------------------------------------------------- Cartesian Forces: Max 0.003140536 RMS 0.001114779 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.706511 -1.088363 0.037778 2 8 0 2.625499 1.831683 -0.025047 3 7 0 1.571466 -1.256708 0.053269 4 6 0 0.198367 1.114375 -0.041200 5 6 0 1.445732 1.753218 -0.037542 6 8 0 0.401546 2.592733 -0.037536 7 6 0 4.144012 -0.901514 0.031611 8 1 0 4.368995 0.164562 0.007314 9 1 0 4.560686 -1.348686 0.934266 10 1 0 4.565076 -1.391218 -0.846445 11 6 0 -0.975149 0.508490 -0.022474 12 16 0 -2.359363 1.613583 -0.049130 13 16 0 -1.370946 -1.213894 0.022438 14 6 0 -3.142037 -0.942991 -0.344480 15 6 0 -3.582060 0.337151 0.337944 16 1 0 -3.696608 -1.802777 0.037613 17 1 0 -3.278603 -0.880830 -1.425127 18 1 0 -3.650459 0.209793 1.418964 19 1 0 -4.532666 0.701395 -0.052216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.921845 0.000000 3 N 1.147566 3.264243 0.000000 4 C 3.339023 2.530960 2.741598 0.000000 5 C 3.109634 1.182439 3.013920 1.401447 0.000000 6 O 4.343846 2.350599 4.024320 1.492259 1.339816 7 C 1.449606 3.127213 2.597041 4.431390 3.785908 8 H 2.081970 2.412493 3.138198 4.277690 3.327358 9 H 2.075915 3.844474 3.117699 5.103726 4.502128 10 H 2.080344 3.850162 3.128782 5.098486 4.502456 11 C 4.013502 3.836081 3.099502 1.320829 2.722176 12 S 5.742051 4.989688 4.868313 2.606004 3.807674 13 S 4.079418 5.024875 2.942885 2.808493 4.091581 14 C 5.862829 6.408223 4.740647 3.934848 5.330232 15 C 6.455100 6.395246 5.401875 3.878074 5.236882 16 H 6.442850 7.292616 5.296323 4.866910 6.252552 17 H 6.164800 6.646531 5.084301 4.240922 5.584170 18 H 6.633547 6.641035 5.593232 4.214714 5.520392 19 H 7.457682 7.246904 6.411375 4.749037 6.070238 6 7 8 9 10 6 O 0.000000 7 C 5.120604 0.000000 8 H 4.651739 1.089828 0.000000 9 H 5.811852 1.090122 1.784910 0.000000 10 H 5.819036 1.089994 1.785442 1.781224 0.000000 11 C 2.497916 5.310070 5.355283 5.916918 5.914551 12 S 2.929418 6.973242 6.882852 7.591388 7.590282 13 S 4.199492 5.523805 5.903160 6.002820 6.001896 14 C 5.015230 7.295866 7.600397 7.818677 7.736437 15 C 4.593229 7.830729 7.959798 8.336783 8.412245 16 H 6.010076 7.892251 8.302125 8.318238 8.319035 17 H 5.247338 7.564240 7.850509 8.200005 7.881540 18 H 4.921234 7.994593 8.142877 8.371779 8.671235 19 H 5.284300 8.823892 8.918033 9.373635 9.369031 11 12 13 14 15 11 C 0.000000 12 S 1.771437 0.000000 13 S 1.767846 2.996117 0.000000 14 C 2.627905 2.689959 1.828874 0.000000 15 C 2.637279 1.809446 2.719248 1.515944 0.000000 16 H 3.570980 3.669777 2.399107 1.092143 2.163934 17 H 3.033735 2.993404 2.417754 1.091014 2.164251 18 H 3.053562 2.406836 3.028753 2.167288 1.090643 19 H 3.562867 2.356978 3.697348 2.173309 1.090207 16 17 18 19 16 H 0.000000 17 H 1.778853 0.000000 18 H 2.441454 3.068646 0.000000 19 H 2.641579 2.441514 1.784470 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2773496 0.4552441 0.3395452 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 854.2239043423 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 854.2150699930 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.40837409 A.U. after 10 cycles Convg = 0.5088D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15965506D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001125492 -0.002405738 0.000347807 2 8 -0.000088184 -0.001227200 -0.000283950 3 7 0.001212628 -0.003184825 0.000690155 4 6 -0.001257133 0.002360118 -0.000229997 5 6 -0.000126430 0.000167752 -0.000084893 6 8 0.000799075 0.001618876 0.000468877 7 6 0.000963414 -0.000689928 0.000026615 8 1 -0.000509416 -0.000368415 -0.000042759 9 1 0.001860576 -0.000031950 -0.000056447 10 1 0.001604354 -0.000056827 -0.000026236 11 6 -0.001307441 0.002497253 -0.000504251 12 16 -0.002473786 0.001161010 -0.000544058 13 16 0.000382407 0.002118299 -0.000538178 14 6 0.000149638 0.000307074 -0.000064806 15 6 -0.001120112 -0.000206579 0.000084360 16 1 0.001451403 -0.000428261 0.000139831 17 1 -0.000262009 0.000189338 -0.000013498 18 1 -0.000551923 -0.000225604 0.000122483 19 1 -0.001852552 -0.001594393 0.000508947 ------------------------------------------------------------------- Cartesian Forces: Max 0.003184825 RMS 0.001114253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000445 Magnitude of corrector gradient = 0.0084087068 Magnitude of analytic gradient = 0.0084124269 Magnitude of difference = 0.0000410765 Angle between gradients (degrees)= 0.2787 Pt 86 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 1.28990 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.713554 -1.103497 0.040042 2 8 0 2.625097 1.824053 -0.026876 3 7 0 1.579081 -1.276520 0.057719 4 6 0 0.190397 1.129207 -0.042648 5 6 0 1.444900 1.754084 -0.038109 6 8 0 0.406532 2.602798 -0.034573 7 6 0 4.150133 -0.905901 0.031786 8 1 0 4.365845 0.162251 0.007035 9 1 0 4.572541 -1.348913 0.933922 10 1 0 4.575219 -1.391608 -0.846638 11 6 0 -0.983469 0.524221 -0.025651 12 16 0 -2.375017 1.620983 -0.052555 13 16 0 -1.368497 -1.200574 0.018949 14 6 0 -3.141091 -0.941073 -0.344908 15 6 0 -3.589119 0.335845 0.338496 16 1 0 -3.687549 -1.805474 0.038485 17 1 0 -3.280322 -0.879637 -1.425228 18 1 0 -3.653908 0.208313 1.419767 19 1 0 -4.544329 0.691441 -0.049017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.929650 0.000000 3 N 1.147728 3.273355 0.000000 4 C 3.370182 2.531961 2.779575 0.000000 5 C 3.127517 1.182323 3.035086 1.401524 0.000000 6 O 4.366296 2.351284 4.053701 1.489379 1.341095 7 C 1.450128 3.127591 2.597756 4.452720 3.794561 8 H 2.081651 2.406853 3.136668 4.286239 3.326844 9 H 2.077278 3.844917 3.119900 5.128153 4.511716 10 H 2.082067 3.849085 3.131764 5.121286 4.510875 11 C 4.040020 3.835533 3.133095 1.320703 2.722076 12 S 5.772774 5.004302 4.903323 2.612143 3.822262 13 S 4.083260 5.009916 2.948811 2.803894 4.080253 14 C 5.869535 6.402811 4.749175 3.933984 5.328162 15 C 6.471821 6.400370 5.421148 3.880648 5.243527 16 H 6.439479 7.281980 5.293161 4.863887 6.246467 17 H 6.174438 6.643742 5.096121 4.241801 5.584650 18 H 6.645981 6.642988 5.607502 4.214900 5.523826 19 H 7.477072 7.258373 6.432761 4.754925 6.082779 6 7 8 9 10 6 O 0.000000 7 C 5.131269 0.000000 8 H 4.651254 1.089997 0.000000 9 H 5.823198 1.090201 1.784786 0.000000 10 H 5.830324 1.090063 1.785237 1.781074 0.000000 11 C 2.500532 5.329392 5.361647 5.941268 5.936618 12 S 2.949796 6.997845 6.897149 7.619841 7.616564 13 S 4.197526 5.526507 5.894075 6.012912 6.009451 14 C 5.024038 7.301033 7.595741 7.829550 7.745719 15 C 4.609065 7.844235 7.963759 8.354977 8.428823 16 H 6.016618 7.889140 8.290361 8.321018 8.320340 17 H 5.258723 7.572004 7.848617 8.212994 7.893441 18 H 4.933136 8.004437 8.143364 8.386624 8.684173 19 H 5.307025 8.840345 8.926051 9.393963 9.388368 11 12 13 14 15 11 C 0.000000 12 S 1.772009 0.000000 13 S 1.767811 2.996561 0.000000 14 C 2.627612 2.690069 1.828065 0.000000 15 C 2.637707 1.810675 2.719165 1.516011 0.000000 16 H 3.569823 3.670373 2.396724 1.092151 2.164473 17 H 3.034002 2.992810 2.417380 1.090987 2.164134 18 H 3.052912 2.408097 3.028260 2.167521 1.090692 19 H 3.564861 2.360080 3.697330 2.172954 1.090432 16 17 18 19 16 H 0.000000 17 H 1.779175 0.000000 18 H 2.442213 3.068745 0.000000 19 H 2.641271 2.441302 1.784261 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2733766 0.4533364 0.3382127 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 853.1160732904 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 853.1072362580 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.40916708 A.U. after 13 cycles Convg = 0.4222D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.16013698D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001063202 -0.002119667 0.000357492 2 8 -0.000255459 -0.001210265 -0.000281646 3 7 0.001215841 -0.002638863 0.000642365 4 6 -0.001005400 0.002067871 -0.000183972 5 6 -0.000296440 0.000180399 -0.000087290 6 8 0.000817249 0.001552235 0.000414299 7 6 0.000869898 -0.000634584 0.000039793 8 1 -0.000522414 -0.000441105 -0.000039013 9 1 0.001731872 -0.000027828 -0.000080580 10 1 0.001445089 -0.000062583 -0.000013579 11 6 -0.001202738 0.002211301 -0.000436863 12 16 -0.002187442 0.000938266 -0.000437773 13 16 0.000304658 0.001897584 -0.000514540 14 6 0.000076139 0.000249129 -0.000065633 15 6 -0.000996618 -0.000174438 0.000046842 16 1 0.001280852 -0.000331339 0.000091225 17 1 -0.000307809 0.000159270 -0.000026381 18 1 -0.000466496 -0.000193177 0.000090705 19 1 -0.001563984 -0.001422208 0.000484550 ------------------------------------------------------------------- Cartesian Forces: Max 0.002638863 RMS 0.000990557 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.713779 -1.103474 0.040161 2 8 0 2.624795 1.823642 -0.026950 3 7 0 1.579270 -1.275994 0.057793 4 6 0 0.190411 1.129148 -0.042605 5 6 0 1.444594 1.754228 -0.038137 6 8 0 0.406629 2.603172 -0.034577 7 6 0 4.150245 -0.906038 0.031815 8 1 0 4.365628 0.162078 0.007030 9 1 0 4.572797 -1.348939 0.933885 10 1 0 4.575310 -1.391659 -0.846633 11 6 0 -0.983466 0.524179 -0.025610 12 16 0 -2.374933 1.620814 -0.052445 13 16 0 -1.368591 -1.200593 0.018877 14 6 0 -3.141196 -0.941084 -0.344974 15 6 0 -3.589069 0.335819 0.338467 16 1 0 -3.687612 -1.805421 0.038429 17 1 0 -3.280548 -0.879660 -1.425281 18 1 0 -3.653845 0.208338 1.419722 19 1 0 -4.544200 0.691444 -0.048967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.929237 0.000000 3 N 1.147687 3.272316 0.000000 4 C 3.370287 2.531559 2.779158 0.000000 5 C 3.127846 1.182293 3.034730 1.401328 0.000000 6 O 4.366664 2.351167 4.053585 1.489820 1.340929 7 C 1.449995 3.127556 2.597587 4.452842 3.795057 8 H 2.081183 2.406751 3.135988 4.286038 3.327074 9 H 2.077244 3.844891 3.119946 5.128329 4.512220 10 H 2.082006 3.848968 3.131712 5.121354 4.511281 11 C 4.040198 3.835121 3.132921 1.320706 2.721884 12 S 5.772808 5.003906 4.902996 2.612054 3.821884 13 S 4.083581 5.009514 2.949081 2.803918 4.080224 14 C 5.869876 6.402461 4.749441 3.934069 5.328070 15 C 6.471974 6.399942 5.421111 3.880600 5.243232 16 H 6.439763 7.281542 5.293459 4.863880 6.246319 17 H 6.174915 6.643512 5.096511 4.242012 5.584667 18 H 6.646102 6.642544 5.607457 4.214807 5.523514 19 H 7.477161 7.257882 6.432658 4.754805 6.082374 6 7 8 9 10 6 O 0.000000 7 C 5.131630 0.000000 8 H 4.651273 1.089897 0.000000 9 H 5.823578 1.090157 1.784700 0.000000 10 H 5.830610 1.090036 1.785163 1.781032 0.000000 11 C 2.500932 5.329522 5.361435 5.941487 5.936708 12 S 2.949989 6.997859 6.896855 7.619924 7.616536 13 S 4.197963 5.526706 5.893918 6.013264 6.009623 14 C 5.024457 7.301255 7.595609 7.829912 7.745912 15 C 4.609301 7.844312 7.963494 8.355178 8.428863 16 H 6.016962 7.889292 8.290157 8.321333 8.320481 17 H 5.259226 7.572352 7.848614 8.213460 7.893762 18 H 4.933322 8.004495 8.143082 8.386822 8.684201 19 H 5.307129 8.840354 8.925715 9.394083 9.388347 11 12 13 14 15 11 C 0.000000 12 S 1.771866 0.000000 13 S 1.767806 2.996356 0.000000 14 C 2.627697 2.689991 1.828076 0.000000 15 C 2.637650 1.810566 2.719048 1.515969 0.000000 16 H 3.569810 3.670213 2.396677 1.092084 2.164403 17 H 3.034210 2.992856 2.417472 1.090989 2.164113 18 H 3.052812 2.407899 3.028174 2.167517 1.090669 19 H 3.564737 2.359970 3.697148 2.172829 1.090344 16 17 18 19 16 H 0.000000 17 H 1.779096 0.000000 18 H 2.442198 3.068735 0.000000 19 H 2.641158 2.441193 1.784144 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2734433 0.4533363 0.3382174 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 853.1328382824 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 853.1240017509 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.40916777 A.U. after 10 cycles Convg = 0.4738D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.16011446D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001062280 -0.002123351 0.000351903 2 8 -0.000145188 -0.001163998 -0.000280726 3 7 0.001114673 -0.002670501 0.000647137 4 6 -0.001136028 0.002079959 -0.000187870 5 6 -0.000173487 0.000146931 -0.000088065 6 8 0.000725554 0.001488334 0.000417534 7 6 0.000900555 -0.000650636 0.000033004 8 1 -0.000477989 -0.000373526 -0.000040687 9 1 0.001739059 -0.000038842 -0.000057032 10 1 0.001450555 -0.000069482 -0.000028326 11 6 -0.001188283 0.002214846 -0.000436968 12 16 -0.002203680 0.001012759 -0.000457618 13 16 0.000327567 0.001881669 -0.000519788 14 6 0.000110313 0.000269033 -0.000077730 15 6 -0.000984374 -0.000192471 0.000074238 16 1 0.001260268 -0.000365786 0.000109606 17 1 -0.000297194 0.000162020 -0.000026763 18 1 -0.000470916 -0.000208692 0.000105247 19 1 -0.001613685 -0.001398266 0.000462904 ------------------------------------------------------------------- Cartesian Forces: Max 0.002670501 RMS 0.000990296 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000111 Magnitude of corrector gradient = 0.0074760438 Magnitude of analytic gradient = 0.0074765723 Magnitude of difference = 0.0000380625 Angle between gradients (degrees)= 0.2917 Pt 87 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 1.38984 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.721236 -1.118485 0.042718 2 8 0 2.623967 1.815454 -0.028998 3 7 0 1.587184 -1.294675 0.062470 4 6 0 0.182289 1.143937 -0.043926 5 6 0 1.443340 1.755115 -0.038785 6 8 0 0.411620 2.613569 -0.031597 7 6 0 4.156696 -0.910687 0.032055 8 1 0 4.362388 0.159476 0.006730 9 1 0 4.585269 -1.349268 0.933499 10 1 0 4.585630 -1.392207 -0.846860 11 6 0 -0.991920 0.539865 -0.028704 12 16 0 -2.390587 1.628068 -0.055680 13 16 0 -1.366274 -1.187313 0.015099 14 6 0 -3.140442 -0.939186 -0.345549 15 6 0 -3.596071 0.334463 0.339010 16 1 0 -3.678761 -1.808024 0.039202 17 1 0 -3.282727 -0.878499 -1.425501 18 1 0 -3.657164 0.206792 1.420495 19 1 0 -4.555672 0.681604 -0.045679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.936426 0.000000 3 N 1.147828 3.279662 0.000000 4 C 3.401810 2.532381 2.816358 0.000000 5 C 3.145987 1.182209 3.054858 1.401362 0.000000 6 O 4.389542 2.351909 4.082300 1.487469 1.342178 7 C 1.450461 3.128071 2.598223 4.474725 3.804447 8 H 2.080350 2.401175 3.133595 4.294759 3.327007 9 H 2.078790 3.845590 3.122529 5.153413 4.522637 10 H 2.083803 3.847870 3.134816 5.144525 4.520244 11 C 4.067278 3.834288 3.166326 1.320568 2.721659 12 S 5.803789 5.018125 4.937514 2.618054 3.836068 13 S 4.088183 4.994055 2.955788 2.799331 4.068749 14 C 5.877259 6.396613 4.758497 3.933308 5.325825 15 C 6.489007 6.404501 5.440284 3.883025 5.249442 16 H 6.437036 7.270393 5.290958 4.860934 6.240029 17 H 6.185534 6.640530 5.109138 4.243268 5.585214 18 H 6.658725 6.643902 5.621549 4.214756 5.526477 19 H 7.496768 7.268639 6.453840 4.760465 6.094311 6 7 8 9 10 6 O 0.000000 7 C 5.142960 0.000000 8 H 4.651087 1.090046 0.000000 9 H 5.835652 1.090242 1.784625 0.000000 10 H 5.842368 1.090109 1.784986 1.780877 0.000000 11 C 2.504033 5.349396 5.367920 5.966547 5.959139 12 S 2.970547 7.022812 6.911101 7.648893 7.643012 13 S 4.196403 5.529919 5.884852 6.024164 6.017484 14 C 5.033664 7.306957 7.591022 7.841603 7.755561 15 C 4.625284 7.858117 7.967314 8.373929 8.445585 16 H 6.023845 7.886675 8.278417 8.324927 8.322149 17 H 5.271215 7.580931 7.847067 8.227506 7.906311 18 H 4.945315 8.014545 8.143352 8.402153 8.697203 19 H 5.329791 8.857019 8.933485 9.414884 9.407762 11 12 13 14 15 11 C 0.000000 12 S 1.772339 0.000000 13 S 1.767824 2.996765 0.000000 14 C 2.627571 2.690186 1.827377 0.000000 15 C 2.637993 1.811736 2.718954 1.516047 0.000000 16 H 3.568796 3.670848 2.394464 1.092108 2.164942 17 H 3.034896 2.992524 2.417330 1.090973 2.164015 18 H 3.051990 2.409012 3.027679 2.167759 1.090708 19 H 3.566611 2.362941 3.697135 2.172501 1.090563 16 17 18 19 16 H 0.000000 17 H 1.779386 0.000000 18 H 2.442933 3.068836 0.000000 19 H 2.640914 2.440947 1.783937 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2696451 0.4513968 0.3368809 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 852.0341015279 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 852.0252640884 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.40987095 A.U. after 13 cycles Convg = 0.4260D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.16027432D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001020773 -0.001812824 0.000352355 2 8 -0.000334929 -0.001096515 -0.000279730 3 7 0.001096422 -0.002289113 0.000625090 4 6 -0.000835274 0.001901734 -0.000161167 5 6 -0.000342031 0.000184938 -0.000089524 6 8 0.000721076 0.001328521 0.000368462 7 6 0.000810396 -0.000580038 0.000047733 8 1 -0.000423465 -0.000482774 -0.000034797 9 1 0.001591086 -0.000030743 -0.000081631 10 1 0.001280463 -0.000072831 -0.000016761 11 6 -0.001094836 0.001946490 -0.000384764 12 16 -0.001950806 0.000815274 -0.000360431 13 16 0.000236739 0.001687678 -0.000501625 14 6 0.000051604 0.000212155 -0.000072219 15 6 -0.000875828 -0.000164663 0.000041531 16 1 0.001104371 -0.000264816 0.000064464 17 1 -0.000321030 0.000133709 -0.000033385 18 1 -0.000395056 -0.000184684 0.000078064 19 1 -0.001339674 -0.001231497 0.000438335 ------------------------------------------------------------------- Cartesian Forces: Max 0.002289113 RMS 0.000879073 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 1.48981 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.729408 -1.132944 0.045851 2 8 0 2.622122 1.806758 -0.031441 3 7 0 1.595796 -1.312331 0.067884 4 6 0 0.174045 1.158651 -0.045221 5 6 0 1.441117 1.756432 -0.039625 6 8 0 0.416300 2.624583 -0.028605 7 6 0 4.163677 -0.915771 0.032404 8 1 0 4.359641 0.156094 0.006405 9 1 0 4.598561 -1.349842 0.933036 10 1 0 4.595972 -1.393114 -0.847172 11 6 0 -1.000480 0.555412 -0.031765 12 16 0 -2.406117 1.634990 -0.058475 13 16 0 -1.364293 -1.174099 0.010807 14 6 0 -3.140022 -0.937288 -0.346401 15 6 0 -3.602892 0.333020 0.339537 16 1 0 -3.670323 -1.810340 0.039774 17 1 0 -3.285661 -0.877405 -1.425937 18 1 0 -3.660238 0.205105 1.421200 19 1 0 -4.566613 0.672089 -0.042255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.942674 0.000000 3 N 1.147929 3.285107 0.000000 4 C 3.433596 2.532452 2.853055 0.000000 5 C 3.164726 1.182105 3.074539 1.401016 0.000000 6 O 4.413050 2.352551 4.110938 1.485907 1.343152 7 C 1.450680 3.129318 2.598563 4.497379 3.815519 8 H 2.078661 2.396893 3.130318 4.304301 3.328811 9 H 2.080355 3.847161 3.125139 5.179370 4.534805 10 H 2.085483 3.847165 3.137660 5.167985 4.530439 11 C 4.094951 3.832637 3.199850 1.320449 2.721012 12 S 5.834891 5.031244 4.971717 2.623796 3.849196 13 S 4.094058 4.977831 2.963864 2.794879 4.057201 14 C 5.885775 6.389937 4.768675 3.932774 5.323258 15 C 6.506406 6.407833 5.459609 3.885223 5.254702 16 H 6.435484 7.258329 5.289689 4.858117 6.233377 17 H 6.197783 6.637112 5.123406 4.245170 5.585821 18 H 6.671546 6.644057 5.635598 4.214423 5.528512 19 H 7.516503 7.277740 6.474978 4.765562 6.104803 6 7 8 9 10 6 O 0.000000 7 C 5.155643 0.000000 8 H 4.652376 1.089941 0.000000 9 H 5.849112 1.090266 1.784256 0.000000 10 H 5.855049 1.090132 1.784514 1.780735 0.000000 11 C 2.507737 5.370010 5.375110 5.992503 5.981798 12 S 2.991024 7.048179 6.925808 7.678400 7.669466 13 S 4.195480 5.534045 5.876466 6.036308 6.025683 14 C 5.043347 7.313548 7.587154 7.854478 7.765575 15 C 4.641195 7.872318 7.971462 8.393336 8.462221 16 H 6.031062 7.884914 8.267303 8.329731 8.324205 17 H 5.284030 7.590841 7.846679 8.243113 7.919663 18 H 4.957214 8.024884 8.143863 8.418071 8.710041 19 H 5.351807 8.873828 8.941288 9.436091 9.426872 11 12 13 14 15 11 C 0.000000 12 S 1.772574 0.000000 13 S 1.767874 2.996861 0.000000 14 C 2.627697 2.690377 1.826716 0.000000 15 C 2.638157 1.812680 2.718602 1.516061 0.000000 16 H 3.567907 3.671262 2.392366 1.092049 2.165271 17 H 3.036237 2.992604 2.417419 1.090960 2.163946 18 H 3.050924 2.409736 3.027008 2.167972 1.090709 19 H 3.568057 2.365415 3.696766 2.172040 1.090638 16 17 18 19 16 H 0.000000 17 H 1.779506 0.000000 18 H 2.443452 3.068930 0.000000 19 H 2.640552 2.440562 1.783618 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2659637 0.4494313 0.3355402 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 850.9627711487 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 850.9539353072 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.41049566 A.U. after 13 cycles Convg = 0.3986D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.16009906D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 1.92D-10 1.67D-07 XBig12= 2.38D-01 1.77D-01. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 1.92D-10 1.67D-07 XBig12= 8.40D-02 8.76D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 1.92D-10 1.67D-07 XBig12= 3.65D-03 9.44D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 1.92D-10 1.67D-07 XBig12= 7.16D-05 1.04D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 1.92D-10 1.67D-07 XBig12= 8.46D-07 1.48D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 36 vectors produced by pass 5 Test12= 1.92D-10 1.67D-07 XBig12= 5.87D-09 1.06D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 6 Test12= 1.92D-10 1.67D-07 XBig12= 3.33D-11 7.72D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 310 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000899740 -0.001600448 0.000352619 2 8 -0.000396094 -0.000957011 -0.000276872 3 7 0.001022423 -0.001989570 0.000591589 4 6 -0.000848885 0.001718429 -0.000132844 5 6 -0.000225231 0.000169566 -0.000092098 6 8 0.000574564 0.001083127 0.000327174 7 6 0.000777278 -0.000511221 0.000055039 8 1 -0.000270610 -0.000420554 -0.000033418 9 1 0.001443905 -0.000055733 -0.000076547 10 1 0.001121191 -0.000105675 -0.000027434 11 6 -0.001025129 0.001717660 -0.000333458 12 16 -0.001721407 0.000704832 -0.000292265 13 16 0.000202860 0.001511782 -0.000484082 14 6 0.000045585 0.000205859 -0.000083121 15 6 -0.000732790 -0.000136942 0.000039964 16 1 0.000943482 -0.000219147 0.000048793 17 1 -0.000315259 0.000122314 -0.000039144 18 1 -0.000329054 -0.000183633 0.000067523 19 1 -0.001166570 -0.001053635 0.000388584 ------------------------------------------------------------------- Cartesian Forces: Max 0.001989570 RMS 0.000778247 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 1.58978 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.737841 -1.147199 0.049169 2 8 0 2.619786 1.798147 -0.034081 3 7 0 1.604775 -1.330253 0.073362 4 6 0 0.165440 1.173519 -0.046385 5 6 0 1.438595 1.757581 -0.040541 6 8 0 0.420577 2.635185 -0.025631 7 6 0 4.170894 -0.920718 0.032809 8 1 0 4.357720 0.152678 0.006082 9 1 0 4.611884 -1.350520 0.932530 10 1 0 4.606073 -1.394224 -0.847468 11 6 0 -1.009280 0.570910 -0.034709 12 16 0 -2.421650 1.641855 -0.061085 13 16 0 -1.362387 -1.160832 0.006343 14 6 0 -3.139633 -0.935311 -0.347343 15 6 0 -3.609550 0.331639 0.340063 16 1 0 -3.662076 -1.812390 0.040260 17 1 0 -3.288665 -0.876265 -1.426436 18 1 0 -3.663120 0.203352 1.421874 19 1 0 -4.577224 0.662847 -0.038813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.948886 0.000000 3 N 1.148013 3.290695 0.000000 4 C 3.465850 2.532613 2.890484 0.000000 5 C 3.183369 1.181905 3.094400 1.400745 0.000000 6 O 4.436410 2.353130 4.139664 1.483911 1.344161 7 C 1.450932 3.130917 2.598910 4.520594 3.826765 8 H 2.077388 2.393658 3.127669 4.315100 3.331543 9 H 2.081754 3.849272 3.127504 5.205758 4.547188 10 H 2.086928 3.846839 3.140034 5.191750 4.540697 11 C 4.123087 3.830957 3.234096 1.320318 2.720352 12 S 5.866117 5.043930 5.006355 2.629179 3.862033 13 S 4.100475 4.961340 2.972751 2.790382 4.045347 14 C 5.894643 6.382854 4.779370 3.932079 5.320335 15 C 6.523876 6.410558 5.479251 3.886985 5.259461 16 H 6.434399 7.245915 5.288976 4.855207 6.226400 17 H 6.210443 6.633320 5.138215 4.246999 5.586129 18 H 6.684356 6.643650 5.649880 4.213654 5.530080 19 H 7.536192 7.286005 6.496317 4.770084 6.114615 6 7 8 9 10 6 O 0.000000 7 C 5.168437 0.000000 8 H 4.654561 1.089860 0.000000 9 H 5.862675 1.090274 1.783958 0.000000 10 H 5.867702 1.090173 1.784133 1.780544 0.000000 11 C 2.511136 5.391077 5.383425 6.018714 6.004541 12 S 3.011016 7.073700 6.941326 7.707929 7.695782 13 S 4.194011 5.538552 5.868980 6.048613 6.033737 14 C 5.052428 7.320419 7.584123 7.867432 7.775390 15 C 4.656391 7.886578 7.976274 8.412648 8.478519 16 H 6.037658 7.883562 8.257105 8.334739 8.326176 17 H 5.296321 7.601079 7.847168 8.258833 7.932867 18 H 4.968467 8.035224 8.144993 8.433841 8.722484 19 H 5.372923 8.890578 8.949609 9.457106 9.445549 11 12 13 14 15 11 C 0.000000 12 S 1.772684 0.000000 13 S 1.767851 2.996938 0.000000 14 C 2.627707 2.690581 1.826077 0.000000 15 C 2.638012 1.813475 2.718193 1.516083 0.000000 16 H 3.566940 3.671612 2.390449 1.091994 2.165525 17 H 3.037568 2.992796 2.417516 1.090935 2.163912 18 H 3.049525 2.410334 3.026235 2.168114 1.090707 19 H 3.569131 2.367584 3.696352 2.171627 1.090706 16 17 18 19 16 H 0.000000 17 H 1.779595 0.000000 18 H 2.443783 3.068983 0.000000 19 H 2.640179 2.440234 1.783347 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2624191 0.4474556 0.3342044 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 849.9172161818 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 849.9083831991 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.41104750 A.U. after 13 cycles Convg = 0.3833D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15966977D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000854361 -0.001387711 0.000339585 2 8 -0.000294685 -0.000839857 -0.000271153 3 7 0.000899137 -0.001720233 0.000565762 4 6 -0.000709806 0.001469196 -0.000119994 5 6 -0.000293788 0.000147846 -0.000095159 6 8 0.000436553 0.001012397 0.000291866 7 6 0.000716112 -0.000497056 0.000047613 8 1 -0.000158967 -0.000342737 -0.000032946 9 1 0.001316380 -0.000072639 -0.000062140 10 1 0.000976872 -0.000119959 -0.000029029 11 6 -0.000893129 0.001524851 -0.000284344 12 16 -0.001510953 0.000671215 -0.000240932 13 16 0.000172384 0.001274626 -0.000457129 14 6 0.000014349 0.000164673 -0.000095980 15 6 -0.000694086 -0.000138358 0.000051041 16 1 0.000793508 -0.000182589 0.000031807 17 1 -0.000314144 0.000109551 -0.000057852 18 1 -0.000287611 -0.000181098 0.000069820 19 1 -0.001022488 -0.000892117 0.000349165 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720233 RMS 0.000684374 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 1.68976 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.746633 -1.161253 0.052869 2 8 0 2.617255 1.789727 -0.037015 3 7 0 1.614060 -1.347695 0.079444 4 6 0 0.156945 1.188167 -0.047616 5 6 0 1.435849 1.758990 -0.041616 6 8 0 0.424557 2.645873 -0.022615 7 6 0 4.178497 -0.925813 0.033257 8 1 0 4.356506 0.149128 0.005717 9 1 0 4.625697 -1.351444 0.931964 10 1 0 4.616107 -1.395634 -0.847847 11 6 0 -1.018086 0.586324 -0.037622 12 16 0 -2.437130 1.648761 -0.063360 13 16 0 -1.360673 -1.147766 0.001494 14 6 0 -3.139542 -0.933368 -0.348480 15 6 0 -3.616379 0.330208 0.340641 16 1 0 -3.654218 -1.814383 0.040569 17 1 0 -3.292104 -0.875109 -1.427122 18 1 0 -3.666105 0.201367 1.422594 19 1 0 -4.587868 0.653919 -0.035257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.955182 0.000000 3 N 1.148123 3.295964 0.000000 4 C 3.498050 2.532808 2.927443 0.000000 5 C 3.202328 1.181815 3.114146 1.400525 0.000000 6 O 4.460039 2.353958 4.168203 1.482278 1.345226 7 C 1.451224 3.133141 2.599318 4.544044 3.838736 8 H 2.076298 2.391315 3.125207 4.326518 3.335287 9 H 2.083234 3.852235 3.129978 5.232490 4.560460 10 H 2.088338 3.846996 3.142364 5.215412 4.551451 11 C 4.151545 3.829345 3.268383 1.320232 2.719735 12 S 5.897549 5.056419 5.040960 2.634695 3.874608 13 S 4.107649 4.945125 2.982463 2.786065 4.033810 14 C 5.904241 6.375968 4.790774 3.931699 5.317627 15 C 6.541803 6.413346 5.499188 3.889062 5.264270 16 H 6.434099 7.233741 5.289052 4.852633 6.219689 17 H 6.224034 6.629803 5.153982 4.249245 5.586739 18 H 6.697469 6.643340 5.664256 4.213194 5.531730 19 H 7.556290 7.294097 6.517939 4.774811 6.124245 6 7 8 9 10 6 O 0.000000 7 C 5.181904 0.000000 8 H 4.657764 1.089928 0.000000 9 H 5.877019 1.090332 1.783848 0.000000 10 H 5.880806 1.090220 1.783887 1.780386 0.000000 11 C 2.514595 5.412583 5.392519 6.045439 6.027333 12 S 3.030700 7.099598 6.957525 7.737921 7.722170 13 S 4.192770 5.543705 5.862430 6.061673 6.041913 14 C 5.061616 7.327992 7.582083 7.881197 7.785444 15 C 4.671554 7.901402 7.981970 8.432641 8.494990 16 H 6.044359 7.882959 8.247926 8.340617 8.328440 17 H 5.308816 7.612172 7.848779 8.275492 7.946465 18 H 4.979734 8.046028 8.146935 8.450203 8.735007 19 H 5.393741 8.907828 8.958700 9.478754 9.464360 11 12 13 14 15 11 C 0.000000 12 S 1.772885 0.000000 13 S 1.768039 2.997253 0.000000 14 C 2.628055 2.691109 1.825602 0.000000 15 C 2.638144 1.814504 2.718021 1.516208 0.000000 16 H 3.566329 3.672256 2.388777 1.091988 2.165812 17 H 3.039352 2.993451 2.417791 1.090935 2.164008 18 H 3.048348 2.411096 3.025674 2.168316 1.090730 19 H 3.570422 2.369846 3.696242 2.171460 1.090816 16 17 18 19 16 H 0.000000 17 H 1.779742 0.000000 18 H 2.444050 3.069130 0.000000 19 H 2.640069 2.440127 1.783193 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2587947 0.4454271 0.3328359 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 848.8298276084 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 848.8209994066 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.41152968 A.U. after 13 cycles Convg = 0.3994D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15887285D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000763273 -0.001208319 0.000332759 2 8 -0.000392486 -0.000724289 -0.000264867 3 7 0.000862700 -0.001469130 0.000557516 4 6 -0.000619500 0.001308035 -0.000122042 5 6 -0.000266781 0.000127296 -0.000098145 6 8 0.000380435 0.000817668 0.000256008 7 6 0.000661100 -0.000404982 0.000056131 8 1 -0.000074166 -0.000331780 -0.000030612 9 1 0.001176433 -0.000076577 -0.000072361 10 1 0.000840288 -0.000132235 -0.000028423 11 6 -0.000835349 0.001310912 -0.000248882 12 16 -0.001316678 0.000518103 -0.000163460 13 16 0.000109040 0.001160633 -0.000428578 14 6 -0.000001493 0.000162631 -0.000090828 15 6 -0.000559394 -0.000105202 0.000031903 16 1 0.000672078 -0.000126955 0.000004476 17 1 -0.000300338 0.000102050 -0.000054910 18 1 -0.000243621 -0.000169179 0.000047512 19 1 -0.000855538 -0.000758678 0.000316805 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469130 RMS 0.000600003 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 1.78972 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.755878 -1.175050 0.057054 2 8 0 2.614086 1.781285 -0.040258 3 7 0 1.623836 -1.364836 0.086432 4 6 0 0.148180 1.202559 -0.049144 5 6 0 1.432596 1.760201 -0.042934 6 8 0 0.428053 2.656186 -0.019602 7 6 0 4.186503 -0.930830 0.033752 8 1 0 4.356096 0.145505 0.005310 9 1 0 4.639903 -1.352496 0.931279 10 1 0 4.625998 -1.397278 -0.848269 11 6 0 -1.027182 0.601544 -0.040581 12 16 0 -2.452527 1.655516 -0.065160 13 16 0 -1.359276 -1.134683 -0.003601 14 6 0 -3.139615 -0.931258 -0.349818 15 6 0 -3.622997 0.328854 0.341234 16 1 0 -3.646698 -1.816023 0.040628 17 1 0 -3.295792 -0.873756 -1.427969 18 1 0 -3.668923 0.199214 1.423258 19 1 0 -4.598120 0.645348 -0.031610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.961333 0.000000 3 N 1.148216 3.300715 0.000000 4 C 3.530495 2.532922 2.964365 0.000000 5 C 3.221299 1.181681 3.133554 1.400260 0.000000 6 O 4.483639 2.354701 4.196398 1.480619 1.346269 7 C 1.451507 3.135847 2.599692 4.567961 3.851172 8 H 2.075389 2.390074 3.122972 4.338996 3.340123 9 H 2.084540 3.855957 3.132184 5.259764 4.574362 10 H 2.089580 3.847589 3.144471 5.239142 4.562461 11 C 4.180594 3.827613 3.303131 1.320140 2.719007 12 S 5.929125 5.068234 5.075651 2.639905 3.886597 13 S 4.115799 4.928673 2.993332 2.781582 4.021996 14 C 5.914543 6.368579 4.802996 3.931053 5.314438 15 C 6.559919 6.415317 5.519308 3.890698 5.268336 16 H 6.434602 7.221121 5.290009 4.849845 6.212535 17 H 6.238492 6.625832 5.170814 4.251257 5.586923 18 H 6.710677 6.642366 5.678614 4.212475 5.532802 19 H 7.576477 7.301119 6.539687 4.778928 6.132908 6 7 8 9 10 6 O 0.000000 7 C 5.195717 0.000000 8 H 4.661938 1.089985 0.000000 9 H 5.891807 1.090380 1.783808 0.000000 10 H 5.894065 1.090271 1.783711 1.780165 0.000000 11 C 2.517877 5.434722 5.402755 6.072779 6.050297 12 S 3.049780 7.125705 6.974414 7.768114 7.748440 13 S 4.191120 5.549650 5.856999 6.075492 6.050284 14 C 5.070212 7.336152 7.580978 7.895541 7.795536 15 C 4.685903 7.916415 7.988266 8.452846 8.511191 16 H 6.050444 7.883061 8.239755 8.347208 8.330846 17 H 5.320810 7.623951 7.851407 8.292799 7.960207 18 H 4.990367 8.057012 8.149503 8.466784 8.747248 19 H 5.413504 8.925144 8.968233 9.500506 9.482806 11 12 13 14 15 11 C 0.000000 12 S 1.772870 0.000000 13 S 1.768088 2.997365 0.000000 14 C 2.628209 2.691565 1.825063 0.000000 15 C 2.637877 1.815266 2.717587 1.516276 0.000000 16 H 3.565542 3.672713 2.387149 1.091966 2.165969 17 H 3.041044 2.994255 2.418057 1.090920 2.164119 18 H 3.046882 2.411602 3.024843 2.168395 1.090731 19 H 3.571218 2.371737 3.695863 2.171216 1.090892 16 17 18 19 16 H 0.000000 17 H 1.779826 0.000000 18 H 2.444042 3.069200 0.000000 19 H 2.639842 2.439991 1.782998 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2554440 0.4433753 0.3314760 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 847.7820217816 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 847.7732003306 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.41195184 A.U. after 13 cycles Convg = 0.3835D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15786150D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000701481 -0.001008393 0.000329783 2 8 -0.000393704 -0.000611502 -0.000256094 3 7 0.000788427 -0.001267056 0.000528390 4 6 -0.000543225 0.001133872 -0.000099605 5 6 -0.000290650 0.000120484 -0.000108968 6 8 0.000306337 0.000687424 0.000217286 7 6 0.000594558 -0.000358034 0.000056042 8 1 -0.000001796 -0.000316374 -0.000029033 9 1 0.001054741 -0.000071375 -0.000073750 10 1 0.000719526 -0.000131608 -0.000029325 11 6 -0.000699481 0.001105982 -0.000216549 12 16 -0.001136569 0.000453150 -0.000109158 13 16 0.000089290 0.000990162 -0.000392369 14 6 -0.000026403 0.000138907 -0.000095518 15 6 -0.000500171 -0.000089596 0.000033521 16 1 0.000554015 -0.000086958 -0.000018957 17 1 -0.000283545 0.000103240 -0.000062910 18 1 -0.000208483 -0.000161128 0.000042835 19 1 -0.000724348 -0.000631196 0.000284380 ------------------------------------------------------------------- Cartesian Forces: Max 0.001267056 RMS 0.000520839 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 1.88969 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765555 -1.188464 0.061725 2 8 0 2.610341 1.773246 -0.043969 3 7 0 1.634106 -1.381874 0.093926 4 6 0 0.139280 1.216770 -0.050559 5 6 0 1.428845 1.761597 -0.044519 6 8 0 0.430951 2.666377 -0.016665 7 6 0 4.194916 -0.935902 0.034341 8 1 0 4.356636 0.141648 0.004864 9 1 0 4.654595 -1.353703 0.930538 10 1 0 4.635734 -1.399235 -0.848724 11 6 0 -1.036305 0.616428 -0.043445 12 16 0 -2.467763 1.662126 -0.066502 13 16 0 -1.358074 -1.121831 -0.008986 14 6 0 -3.139923 -0.929078 -0.351360 15 6 0 -3.629597 0.327514 0.341883 16 1 0 -3.639607 -1.817443 0.040377 17 1 0 -3.299763 -0.872188 -1.428999 18 1 0 -3.671755 0.196862 1.423940 19 1 0 -4.608172 0.637149 -0.027864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.967658 0.000000 3 N 1.148313 3.305576 0.000000 4 C 3.563016 2.532953 3.001388 0.000000 5 C 3.240516 1.181553 3.153207 1.399947 0.000000 6 O 4.507363 2.355455 4.224707 1.479047 1.347291 7 C 1.451761 3.139506 2.600037 4.592319 3.864437 8 H 2.074602 2.390407 3.121093 4.352592 3.346436 9 H 2.085812 3.860887 3.134336 5.287528 4.589259 10 H 2.090672 3.848960 3.146214 5.262951 4.574030 11 C 4.209851 3.825736 3.338140 1.320023 2.718157 12 S 5.960698 5.079369 5.110479 2.644856 3.897939 13 S 4.124774 4.912332 3.005221 2.777201 4.010279 14 C 5.925588 6.361020 4.816083 3.930434 5.311076 15 C 6.578348 6.416841 5.539861 3.892200 5.271976 16 H 6.436006 7.208468 5.291941 4.847133 6.205315 17 H 6.253829 6.621628 5.188655 4.253334 5.586890 18 H 6.724115 6.641119 5.693286 4.211691 5.533614 19 H 7.596891 7.307387 6.561808 4.782758 6.140866 6 7 8 9 10 6 O 0.000000 7 C 5.210226 0.000000 8 H 4.667518 1.090018 0.000000 9 H 5.907402 1.090427 1.783740 0.000000 10 H 5.907768 1.090322 1.783488 1.779945 0.000000 11 C 2.521080 5.457239 5.414016 6.100525 6.073171 12 S 3.068150 7.152007 6.992093 7.798544 7.774540 13 S 4.189413 5.556271 5.852733 6.090046 6.058700 14 C 5.078430 7.344977 7.581013 7.910631 7.805720 15 C 4.699669 7.931823 7.995502 8.473538 8.527304 16 H 6.056181 7.883965 8.232813 8.354713 8.333467 17 H 5.332387 7.636468 7.855207 8.310901 7.974121 18 H 5.000604 8.068374 8.153030 8.483855 8.759390 19 H 5.432371 8.942747 8.978551 9.522651 9.501078 11 12 13 14 15 11 C 0.000000 12 S 1.772875 0.000000 13 S 1.768125 2.997520 0.000000 14 C 2.628423 2.692077 1.824653 0.000000 15 C 2.637634 1.815992 2.717265 1.516374 0.000000 16 H 3.564819 3.673151 2.385730 1.091940 2.166067 17 H 3.042857 2.995224 2.418453 1.090913 2.164278 18 H 3.045464 2.412056 3.024128 2.168473 1.090732 19 H 3.571961 2.373483 3.695606 2.171053 1.090961 16 17 18 19 16 H 0.000000 17 H 1.779906 0.000000 18 H 2.443912 3.069285 0.000000 19 H 2.639659 2.439921 1.782825 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2520793 0.4413000 0.3301048 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 846.7320386005 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 846.7232259509 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.41231788 A.U. after 13 cycles Convg = 0.4115D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15666333D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 1.92D-10 1.67D-07 XBig12= 2.37D-01 1.78D-01. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 1.92D-10 1.67D-07 XBig12= 8.33D-02 1.16D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 1.92D-10 1.67D-07 XBig12= 3.69D-03 8.33D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 1.92D-10 1.67D-07 XBig12= 7.01D-05 1.09D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 1.92D-10 1.67D-07 XBig12= 7.83D-07 1.37D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 37 vectors produced by pass 5 Test12= 1.92D-10 1.67D-07 XBig12= 5.40D-09 1.00D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 6 Test12= 1.92D-10 1.67D-07 XBig12= 3.10D-11 6.57D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 311 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000599706 -0.000847905 0.000314061 2 8 -0.000398791 -0.000495062 -0.000252428 3 7 0.000769666 -0.001109285 0.000498613 4 6 -0.000533916 0.001017119 -0.000088870 5 6 -0.000251956 0.000084570 -0.000104106 6 8 0.000221651 0.000562394 0.000182555 7 6 0.000538292 -0.000296729 0.000057704 8 1 0.000065906 -0.000292204 -0.000027188 9 1 0.000936532 -0.000069589 -0.000073214 10 1 0.000610084 -0.000134005 -0.000030549 11 6 -0.000634299 0.000928157 -0.000180993 12 16 -0.000960724 0.000350126 -0.000054681 13 16 0.000036691 0.000848942 -0.000356654 14 6 -0.000024581 0.000141990 -0.000091307 15 6 -0.000395281 -0.000069011 0.000028628 16 1 0.000449848 -0.000057040 -0.000041425 17 1 -0.000255098 0.000109488 -0.000062637 18 1 -0.000172017 -0.000151903 0.000032164 19 1 -0.000601712 -0.000520052 0.000250327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001109285 RMS 0.000452998 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 1.98965 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.775677 -1.201427 0.066781 2 8 0 2.605907 1.765638 -0.048109 3 7 0 1.645032 -1.399302 0.102018 4 6 0 0.130012 1.230921 -0.051993 5 6 0 1.424532 1.762943 -0.046319 6 8 0 0.433121 2.676264 -0.013795 7 6 0 4.203698 -0.940840 0.034972 8 1 0 4.358271 0.137703 0.004375 9 1 0 4.669549 -1.354996 0.929696 10 1 0 4.645211 -1.401429 -0.849241 11 6 0 -1.045600 0.630899 -0.046174 12 16 0 -2.482753 1.668493 -0.067300 13 16 0 -1.357187 -1.109290 -0.014500 14 6 0 -3.140415 -0.926766 -0.353093 15 6 0 -3.635983 0.326230 0.342609 16 1 0 -3.633065 -1.818537 0.039681 17 1 0 -3.303807 -0.870250 -1.430203 18 1 0 -3.674429 0.194316 1.424636 19 1 0 -4.617771 0.629428 -0.024040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.974138 0.000000 3 N 1.148370 3.310991 0.000000 4 C 3.595826 2.532981 3.039256 0.000000 5 C 3.259735 1.181379 3.173392 1.399593 0.000000 6 O 4.531065 2.356144 4.253514 1.477278 1.348373 7 C 1.451951 3.144020 2.600280 4.617253 3.878248 8 H 2.074070 2.392428 3.119869 4.367663 3.354221 9 H 2.086853 3.866921 3.136035 5.315832 4.604810 10 H 2.091472 3.851089 3.147375 5.286955 4.585924 11 C 4.239378 3.823759 3.373896 1.319895 2.717181 12 S 5.992120 5.089623 5.145741 2.649198 3.908483 13 S 4.134689 4.896167 3.018444 2.773041 3.998586 14 C 5.937328 6.353130 4.830209 3.929627 5.307295 15 C 6.596908 6.417612 5.560977 3.893186 5.274867 16 H 6.438442 7.195748 5.295088 4.844415 6.197877 17 H 6.269829 6.616858 5.207553 4.255055 5.586235 18 H 6.737636 6.639326 5.708380 4.210553 5.533869 19 H 7.617305 7.312528 6.584401 4.785814 6.147746 6 7 8 9 10 6 O 0.000000 7 C 5.225234 0.000000 8 H 4.674551 1.089992 0.000000 9 H 5.923559 1.090446 1.783609 0.000000 10 H 5.921761 1.090371 1.783234 1.779709 0.000000 11 C 2.524120 5.480153 5.426566 6.128541 6.095949 12 S 3.085578 7.178281 7.010569 7.828851 7.800239 13 S 4.187556 5.563656 5.849941 6.105196 6.067200 14 C 5.085971 7.354372 7.582293 7.926188 7.815845 15 C 4.712461 7.947371 8.003627 8.494295 8.543037 16 H 6.061351 7.885761 8.227368 8.363037 8.336307 17 H 5.343089 7.649467 7.860116 8.329376 7.987900 18 H 5.010102 8.079891 8.157489 8.501018 8.771165 19 H 5.449876 8.960331 8.989546 9.544729 9.518832 11 12 13 14 15 11 C 0.000000 12 S 1.772698 0.000000 13 S 1.768148 2.997627 0.000000 14 C 2.628454 2.692501 1.824243 0.000000 15 C 2.637056 1.816489 2.716828 1.516439 0.000000 16 H 3.563999 3.673424 2.384447 1.091894 2.166057 17 H 3.044419 2.996139 2.418819 1.090897 2.164433 18 H 3.043786 2.412294 3.023262 2.168483 1.090716 19 H 3.572240 2.374832 3.695218 2.170851 1.090994 16 17 18 19 16 H 0.000000 17 H 1.779949 0.000000 18 H 2.443643 3.069328 0.000000 19 H 2.639364 2.439842 1.782660 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2487257 0.4392160 0.3287323 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 845.7022845391 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 845.6934827038 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.41263460 A.U. after 13 cycles Convg = 0.4180D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15534024D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000569886 -0.000710884 0.000296738 2 8 -0.000315298 -0.000400824 -0.000243765 3 7 0.000640986 -0.000932990 0.000478223 4 6 -0.000424858 0.000783949 -0.000085721 5 6 -0.000246033 0.000117797 -0.000108460 6 8 0.000146460 0.000501469 0.000157062 7 6 0.000492329 -0.000280268 0.000044234 8 1 0.000114515 -0.000237535 -0.000028260 9 1 0.000838242 -0.000069249 -0.000060571 10 1 0.000518291 -0.000127110 -0.000029100 11 6 -0.000522845 0.000802356 -0.000150161 12 16 -0.000834093 0.000355295 -0.000028096 13 16 0.000036994 0.000675134 -0.000315750 14 6 -0.000059053 0.000106440 -0.000098383 15 6 -0.000386536 -0.000077393 0.000041568 16 1 0.000349826 -0.000047747 -0.000060599 17 1 -0.000234407 0.000112742 -0.000073754 18 1 -0.000159964 -0.000150344 0.000042277 19 1 -0.000524441 -0.000420837 0.000222519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932990 RMS 0.000387929 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 2.08961 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.786233 -1.213999 0.072483 2 8 0 2.601357 1.758801 -0.052836 3 7 0 1.656329 -1.415952 0.111224 4 6 0 0.121000 1.244450 -0.053619 5 6 0 1.420105 1.764705 -0.048490 6 8 0 0.434849 2.685928 -0.010950 7 6 0 4.212988 -0.945908 0.035649 8 1 0 4.360909 0.133576 0.003786 9 1 0 4.685203 -1.356506 0.928749 10 1 0 4.654614 -1.403964 -0.849876 11 6 0 -1.054810 0.644996 -0.048864 12 16 0 -2.497619 1.674812 -0.067435 13 16 0 -1.356671 -1.097168 -0.020309 14 6 0 -3.141393 -0.924461 -0.355109 15 6 0 -3.642645 0.324856 0.343470 16 1 0 -3.627216 -1.819634 0.038415 17 1 0 -3.308261 -0.867974 -1.431692 18 1 0 -3.677466 0.191348 1.425439 19 1 0 -4.627505 0.622093 -0.020035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.981179 0.000000 3 N 1.148464 3.316481 0.000000 4 C 3.628132 2.533126 3.076059 0.000000 5 C 3.279271 1.181275 3.193413 1.399416 0.000000 6 O 4.554712 2.356921 4.281630 1.475867 1.349367 7 C 1.452191 3.149705 2.600608 4.642198 3.892904 8 H 2.073711 2.395952 3.118867 4.383396 3.363279 9 H 2.087963 3.874412 3.137828 5.344340 4.621453 10 H 2.092290 3.854117 3.148582 5.310534 4.598340 11 C 4.268981 3.822058 3.409312 1.319809 2.716422 12 S 6.023612 5.099689 5.180736 2.653784 3.918801 13 S 4.145590 4.880943 3.032671 2.769078 3.987681 14 C 5.950078 6.345900 4.845324 3.929157 5.304045 15 C 6.616040 6.418785 5.582425 3.894657 5.278089 16 H 6.442071 7.183915 5.299444 4.842128 6.191162 17 H 6.286902 6.612471 5.227621 4.256906 5.585847 18 H 6.751659 6.638209 5.723630 4.210104 5.534722 19 H 7.638279 7.317761 6.607376 4.789233 6.154670 6 7 8 9 10 6 O 0.000000 7 C 5.240873 0.000000 8 H 4.682805 1.090037 0.000000 9 H 5.940524 1.090507 1.783555 0.000000 10 H 5.936112 1.090414 1.782984 1.779521 0.000000 11 C 2.527038 5.503437 5.440067 6.157069 6.118609 12 S 3.102405 7.204933 7.029928 7.859658 7.825951 13 S 4.185863 5.571994 5.848592 6.121455 6.076006 14 C 5.093414 7.364786 7.585037 7.942957 7.826394 15 C 4.725063 7.963703 8.013042 8.516019 8.559053 16 H 6.066539 7.888739 8.223525 8.372783 8.339697 17 H 5.353465 7.663442 7.866375 8.349001 8.002073 18 H 5.019689 8.092227 8.163327 8.519202 8.783259 19 H 5.466893 8.978644 9.001711 9.567737 9.536838 11 12 13 14 15 11 C 0.000000 12 S 1.772728 0.000000 13 S 1.768353 2.997975 0.000000 14 C 2.628842 2.693218 1.824048 0.000000 15 C 2.636912 1.817225 2.716646 1.516595 0.000000 16 H 3.563607 3.674009 2.383439 1.091888 2.166134 17 H 3.046199 2.997348 2.419346 1.090902 2.164684 18 H 3.042646 2.412753 3.022673 2.168584 1.090731 19 H 3.572885 2.376316 3.695161 2.170860 1.091071 16 17 18 19 16 H 0.000000 17 H 1.780057 0.000000 18 H 2.443442 3.069474 0.000000 19 H 2.639323 2.439975 1.782557 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2452969 0.4370610 0.3273196 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 844.6232283227 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 844.6144396897 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.41290435 A.U. after 13 cycles Convg = 0.4255D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15393307D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000473912 -0.000592581 0.000282823 2 8 -0.000357147 -0.000324031 -0.000235665 3 7 0.000631962 -0.000781055 0.000463914 4 6 -0.000336062 0.000670604 -0.000086704 5 6 -0.000243724 0.000121209 -0.000112279 6 8 0.000109105 0.000380230 0.000126126 7 6 0.000434207 -0.000218653 0.000052077 8 1 0.000146014 -0.000223607 -0.000026214 9 1 0.000729915 -0.000062482 -0.000070169 10 1 0.000431584 -0.000127979 -0.000029475 11 6 -0.000468080 0.000645189 -0.000121372 12 16 -0.000685395 0.000228844 0.000024598 13 16 -0.000040819 0.000605765 -0.000280294 14 6 -0.000053515 0.000114192 -0.000085542 15 6 -0.000284713 -0.000051332 0.000028916 16 1 0.000272852 -0.000019389 -0.000085824 17 1 -0.000206303 0.000118544 -0.000065859 18 1 -0.000135954 -0.000140773 0.000025359 19 1 -0.000417838 -0.000342695 0.000195583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781055 RMS 0.000332297 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 2.18957 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.797271 -1.226139 0.078886 2 8 0 2.596112 1.752420 -0.058187 3 7 0 1.668247 -1.432576 0.121779 4 6 0 0.111888 1.257307 -0.055585 5 6 0 1.415073 1.766558 -0.051150 6 8 0 0.435674 2.695111 -0.008344 7 6 0 4.222712 -0.950826 0.036370 8 1 0 4.364576 0.129436 0.003108 9 1 0 4.701370 -1.358071 0.927634 10 1 0 4.663805 -1.406741 -0.850589 11 6 0 -1.064066 0.658375 -0.051424 12 16 0 -2.511986 1.680798 -0.066702 13 16 0 -1.356804 -1.085456 -0.026096 14 6 0 -3.142685 -0.921888 -0.357416 15 6 0 -3.649069 0.323606 0.344442 16 1 0 -3.622128 -1.820331 0.036409 17 1 0 -3.312801 -0.865006 -1.433457 18 1 0 -3.680431 0.188058 1.426255 19 1 0 -4.636760 0.615364 -0.015931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.988489 0.000000 3 N 1.148542 3.322276 0.000000 4 C 3.660173 2.533083 3.112745 0.000000 5 C 3.299032 1.181144 3.213791 1.399159 0.000000 6 O 4.578313 2.357677 4.309752 1.474567 1.350284 7 C 1.452408 3.156313 2.600898 4.667246 3.908283 8 H 2.073589 2.401104 3.118357 4.400101 3.373822 9 H 2.088869 3.883183 3.139234 5.373106 4.639081 10 H 2.092963 3.857921 3.149529 5.333773 4.611202 11 C 4.298639 3.820194 3.444940 1.319700 2.715548 12 S 6.054724 5.108607 5.215647 2.657853 3.928026 13 S 4.157782 4.866221 3.048491 2.765224 3.977174 14 C 5.963723 6.338394 4.861635 3.928389 5.300443 15 C 6.635324 6.419182 5.604249 3.895718 5.280543 16 H 6.446980 7.172169 5.305254 4.839752 6.184403 17 H 6.304806 6.607385 5.248975 4.258080 5.584684 18 H 6.765794 6.636700 5.739030 4.209611 5.535210 19 H 7.659304 7.321824 6.630697 4.792006 6.160452 6 7 8 9 10 6 O 0.000000 7 C 5.257045 0.000000 8 H 4.692450 1.090045 0.000000 9 H 5.958230 1.090556 1.783495 0.000000 10 H 5.950770 1.090467 1.782744 1.779285 0.000000 11 C 2.529698 5.526958 5.454623 6.185860 6.141000 12 S 3.117841 7.231337 7.049730 7.890243 7.851074 13 S 4.184014 5.581490 5.849018 6.138843 6.085290 14 C 5.099920 7.375973 7.589086 7.960578 7.837065 15 C 4.736414 7.980227 8.023261 8.538031 8.574735 16 H 6.070995 7.892881 8.221323 8.383830 8.343532 17 H 5.362503 7.678002 7.873675 8.369277 8.016200 18 H 5.028490 8.104845 8.170124 8.537782 8.795094 19 H 5.482243 8.996996 9.014463 9.590904 9.554375 11 12 13 14 15 11 C 0.000000 12 S 1.772584 0.000000 13 S 1.768412 2.998042 0.000000 14 C 2.628976 2.693747 1.823704 0.000000 15 C 2.636478 1.817682 2.716106 1.516669 0.000000 16 H 3.563057 3.674365 2.382361 1.091863 2.166120 17 H 3.047541 2.998407 2.419749 1.090889 2.164901 18 H 3.041397 2.412977 3.021655 2.168555 1.090723 19 H 3.573128 2.377476 3.694726 2.170718 1.091112 16 17 18 19 16 H 0.000000 17 H 1.780122 0.000000 18 H 2.443091 3.069535 0.000000 19 H 2.639096 2.440029 1.782429 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2419918 0.4348999 0.3259172 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 843.5816170744 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 843.5728439282 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F DSYEVD returned Info= 549 IAlg= 4 N= 274 NDim= 274 NE2= 19801780 trying DSYEV. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.41313760 A.U. after 12 cycles Convg = 0.3858D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15263907D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000396975 -0.000485652 0.000272354 2 8 -0.000325048 -0.000250585 -0.000230109 3 7 0.000597274 -0.000715998 0.000430275 4 6 -0.000304226 0.000637456 -0.000067068 5 6 -0.000210970 0.000098926 -0.000112114 6 8 0.000069947 0.000298222 0.000094192 7 6 0.000381149 -0.000194915 0.000050523 8 1 0.000161282 -0.000185795 -0.000026344 9 1 0.000639347 -0.000050674 -0.000071027 10 1 0.000353298 -0.000117752 -0.000027660 11 6 -0.000393578 0.000509170 -0.000098684 12 16 -0.000565233 0.000204850 0.000053490 13 16 -0.000020962 0.000482948 -0.000235836 14 6 -0.000070121 0.000093037 -0.000087142 15 6 -0.000257166 -0.000049366 0.000034964 16 1 0.000194552 -0.000004434 -0.000106559 17 1 -0.000182085 0.000128248 -0.000070844 18 1 -0.000120823 -0.000134474 0.000026078 19 1 -0.000343613 -0.000263212 0.000171511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000715998 RMS 0.000288427 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 2.28951 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.808419 -1.238125 0.085675 2 8 0 2.590619 1.746649 -0.064166 3 7 0 1.680590 -1.450609 0.132725 4 6 0 0.102772 1.270144 -0.057344 5 6 0 1.409854 1.768567 -0.054136 6 8 0 0.436001 2.704133 -0.006032 7 6 0 4.232447 -0.955469 0.037155 8 1 0 4.368739 0.125473 0.002345 9 1 0 4.717574 -1.359466 0.926453 10 1 0 4.672501 -1.409565 -0.851314 11 6 0 -1.073094 0.671214 -0.053612 12 16 0 -2.525829 1.686578 -0.065198 13 16 0 -1.357076 -1.074230 -0.031705 14 6 0 -3.144139 -0.919215 -0.359913 15 6 0 -3.655344 0.322397 0.345529 16 1 0 -3.617794 -1.820789 0.033700 17 1 0 -3.317174 -0.861489 -1.435437 18 1 0 -3.683499 0.184498 1.427127 19 1 0 -4.645567 0.609304 -0.011852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.996458 0.000000 3 N 1.148635 3.330072 0.000000 4 C 3.692206 2.533079 3.150894 0.000000 5 C 3.318994 1.181011 3.235940 1.398893 0.000000 6 O 4.601975 2.358503 4.339371 1.473092 1.351292 7 C 1.452620 3.163433 2.601207 4.692174 3.923740 8 H 2.073871 2.407145 3.118843 4.417274 3.384959 9 H 2.089619 3.892713 3.140316 5.401769 4.656947 10 H 2.093357 3.862062 3.149850 5.356646 4.623947 11 C 4.327945 3.818307 3.481325 1.319617 2.714630 12 S 6.085298 5.116801 5.251198 2.661395 3.936553 13 S 4.170370 4.852084 3.065308 2.761866 3.967103 14 C 5.977725 6.331015 4.878840 3.927756 5.296841 15 C 6.654546 6.419377 5.626813 3.896660 5.282743 16 H 6.452783 7.161047 5.312222 4.837847 6.178061 17 H 6.322858 6.601878 5.271038 4.258994 5.583009 18 H 6.779996 6.635423 5.755215 4.209291 5.535853 19 H 7.680131 7.325209 6.654653 4.794320 6.165534 6 7 8 9 10 6 O 0.000000 7 C 5.273287 0.000000 8 H 4.702764 1.090056 0.000000 9 H 5.976139 1.090602 1.783453 0.000000 10 H 5.965312 1.090518 1.782512 1.779044 0.000000 11 C 2.532270 5.550054 5.469416 6.214179 6.162616 12 S 3.132309 7.257079 7.069419 7.920142 7.875281 13 S 4.182322 5.591209 5.850249 6.156363 6.094261 14 C 5.106005 7.387354 7.593810 7.978414 7.847406 15 C 4.747143 7.996580 8.033832 8.559900 8.589827 16 H 6.075340 7.897790 8.220318 8.395724 8.347536 17 H 5.370586 7.692474 7.881281 8.389499 8.029726 18 H 5.037141 8.117497 8.177532 8.556433 8.806536 19 H 5.496424 9.014991 9.027293 9.613786 9.571151 11 12 13 14 15 11 C 0.000000 12 S 1.772439 0.000000 13 S 1.768531 2.998194 0.000000 14 C 2.629166 2.694313 1.823552 0.000000 15 C 2.636096 1.818100 2.715678 1.516766 0.000000 16 H 3.562752 3.674751 2.381695 1.091841 2.166078 17 H 3.048691 2.999405 2.420270 1.090882 2.165129 18 H 3.040345 2.413188 3.020734 2.168549 1.090717 19 H 3.573254 2.378372 3.694435 2.170668 1.091136 16 17 18 19 16 H 0.000000 17 H 1.780166 0.000000 18 H 2.442771 3.069618 0.000000 19 H 2.638891 2.440175 1.782328 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2383707 0.4327636 0.3245109 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 842.5258850144 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 842.5171291373 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.41333537 A.U. after 12 cycles Convg = 0.3983D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15139935D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 1.92D-10 1.67D-07 XBig12= 2.37D-01 1.78D-01. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 1.92D-10 1.67D-07 XBig12= 8.29D-02 1.24D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 1.92D-10 1.67D-07 XBig12= 3.75D-03 7.42D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 1.92D-10 1.67D-07 XBig12= 7.04D-05 1.01D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 1.92D-10 1.67D-07 XBig12= 7.53D-07 1.35D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 34 vectors produced by pass 5 Test12= 1.92D-10 1.67D-07 XBig12= 5.14D-09 9.51D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 6 Test12= 1.92D-10 1.67D-07 XBig12= 2.98D-11 6.74D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 308 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000289371 -0.000440169 0.000253626 2 8 -0.000303132 -0.000209537 -0.000223347 3 7 0.000567292 -0.000530143 0.000405843 4 6 -0.000215563 0.000399153 -0.000069420 5 6 -0.000217226 0.000071729 -0.000108661 6 8 0.000033152 0.000267327 0.000075445 7 6 0.000328596 -0.000155945 0.000048395 8 1 0.000153767 -0.000156978 -0.000025799 9 1 0.000562729 -0.000036688 -0.000069128 10 1 0.000298783 -0.000103934 -0.000027162 11 6 -0.000355809 0.000422868 -0.000072914 12 16 -0.000466079 0.000149068 0.000082311 13 16 -0.000041807 0.000439978 -0.000198856 14 6 -0.000048825 0.000109924 -0.000081166 15 6 -0.000192508 -0.000033699 0.000032042 16 1 0.000146523 0.000003312 -0.000119175 17 1 -0.000148292 0.000140899 -0.000069182 18 1 -0.000102679 -0.000127747 0.000019607 19 1 -0.000288291 -0.000209417 0.000147541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000567292 RMS 0.000242995 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 2.38946 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.820003 -1.249507 0.093418 2 8 0 2.584664 1.740783 -0.071120 3 7 0 1.693268 -1.466720 0.145597 4 6 0 0.093778 1.281700 -0.059531 5 6 0 1.404239 1.770187 -0.057759 6 8 0 0.435782 2.712295 -0.003851 7 6 0 4.242621 -0.960139 0.037944 8 1 0 4.373633 0.121410 0.001400 9 1 0 4.734611 -1.360859 0.924984 10 1 0 4.681006 -1.412640 -0.852229 11 6 0 -1.082205 0.683261 -0.055609 12 16 0 -2.539216 1.692185 -0.062417 13 16 0 -1.357984 -1.063453 -0.037294 14 6 0 -3.145943 -0.916175 -0.362862 15 6 0 -3.661597 0.321241 0.346840 16 1 0 -3.614270 -1.820925 0.029755 17 1 0 -3.321517 -0.856781 -1.437874 18 1 0 -3.686680 0.180352 1.428111 19 1 0 -4.654191 0.603784 -0.007505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.004045 0.000000 3 N 1.148667 3.336109 0.000000 4 C 3.723265 2.532864 3.186574 0.000000 5 C 3.338532 1.180867 3.256142 1.398546 0.000000 6 O 4.624915 2.359248 4.366665 1.471960 1.352176 7 C 1.452809 3.171072 2.601426 4.716804 3.939576 8 H 2.074041 2.414133 3.118863 4.434765 3.396950 9 H 2.090365 3.903162 3.141404 5.430443 4.675534 10 H 2.093847 3.866375 3.150423 5.378708 4.636678 11 C 4.357181 3.816349 3.516554 1.319500 2.713635 12 S 6.115477 5.124117 5.285439 2.664801 3.944229 13 S 4.184170 4.838321 3.083214 2.758233 3.957248 14 C 5.992647 6.323321 4.896896 3.926635 5.292805 15 C 6.674025 6.419156 5.649060 3.897494 5.284490 16 H 6.459910 7.150015 5.320605 4.835688 6.171643 17 H 6.341716 6.595326 5.294098 4.258776 5.580184 18 H 6.794322 6.634183 5.770747 4.209264 5.536500 19 H 7.701197 7.327880 6.678372 4.796403 6.169893 6 7 8 9 10 6 O 0.000000 7 C 5.289663 0.000000 8 H 4.713743 1.090068 0.000000 9 H 5.994434 1.090628 1.783377 0.000000 10 H 5.979696 1.090571 1.782266 1.778775 0.000000 11 C 2.534549 5.573445 5.484988 6.243023 6.184013 12 S 3.145579 7.282733 7.089350 7.950132 7.899073 13 S 4.180309 5.602063 5.852933 6.175285 6.103725 14 C 5.111109 7.399558 7.599559 7.997464 7.857932 15 C 4.756957 8.013365 8.045134 8.582542 8.604833 16 H 6.078991 7.903908 8.220709 8.409335 8.352018 17 H 5.376990 7.707458 7.889468 8.410612 8.043155 18 H 5.045388 8.130627 8.185818 8.575931 8.817921 19 H 5.509415 9.033337 9.040705 9.637373 9.587775 11 12 13 14 15 11 C 0.000000 12 S 1.772245 0.000000 13 S 1.768446 2.998246 0.000000 14 C 2.628995 2.694796 1.823317 0.000000 15 C 2.635581 1.818438 2.715064 1.516831 0.000000 16 H 3.562245 3.675075 2.380984 1.091811 2.166024 17 H 3.049083 3.000184 2.420703 1.090873 2.165317 18 H 3.039347 2.413293 3.019484 2.168491 1.090700 19 H 3.573193 2.379233 3.693988 2.170568 1.091161 16 17 18 19 16 H 0.000000 17 H 1.780229 0.000000 18 H 2.442489 3.069668 0.000000 19 H 2.638567 2.440333 1.782236 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2353392 0.4306028 0.3231402 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 841.5291484998 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 841.5204117603 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.41350156 A.U. after 12 cycles Convg = 0.3930D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15044840D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000318186 -0.000330416 0.000241123 2 8 -0.000218880 -0.000149267 -0.000215153 3 7 0.000404044 -0.000425433 0.000383634 4 6 -0.000185537 0.000313785 -0.000054860 5 6 -0.000148266 0.000078151 -0.000121315 6 8 0.000024926 0.000200633 0.000055211 7 6 0.000286046 -0.000141960 0.000034979 8 1 0.000143837 -0.000123158 -0.000028784 9 1 0.000487182 -0.000026756 -0.000057670 10 1 0.000230812 -0.000087808 -0.000024128 11 6 -0.000255523 0.000336544 -0.000054824 12 16 -0.000389358 0.000172653 0.000096271 13 16 -0.000028505 0.000289774 -0.000160140 14 6 -0.000077555 0.000067887 -0.000084803 15 6 -0.000208863 -0.000044467 0.000041182 16 1 0.000090492 0.000005426 -0.000134614 17 1 -0.000126638 0.000142646 -0.000075444 18 1 -0.000104109 -0.000127417 0.000030221 19 1 -0.000242292 -0.000150819 0.000129114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487182 RMS 0.000200185 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 2.48939 # 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 2.831772 -1.260115 0.102353 2 8 0 2.579046 1.735744 -0.079666 3 7 0 1.705989 -1.481291 0.160252 4 6 0 0.085336 1.292290 -0.061750 5 6 0 1.398950 1.771882 -0.062308 6 8 0 0.435440 2.719777 -0.001934 7 6 0 4.253061 -0.964746 0.038871 8 1 0 4.379192 0.117358 0.000181 9 1 0 4.752406 -1.362107 0.923397 10 1 0 4.688891 -1.416014 -0.853240 11 6 0 -1.090893 0.694444 -0.057200 12 16 0 -2.552041 1.697544 -0.058119 13 16 0 -1.359397 -1.053568 -0.042881 14 6 0 -3.148297 -0.913099 -0.366259 15 6 0 -3.668144 0.319910 0.348395 16 1 0 -3.611837 -1.821090 0.024521 17 1 0 -3.326010 -0.851192 -1.440790 18 1 0 -3.690653 0.175348 1.429254 19 1 0 -4.662810 0.598924 -0.003078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.012004 0.000000 3 N 1.148764 3.342021 0.000000 4 C 3.752947 2.532896 3.220024 0.000000 5 C 3.357543 1.180777 3.275201 1.398425 0.000000 6 O 4.646808 2.359960 4.391990 1.471010 1.352961 7 C 1.453043 3.179468 2.601755 4.740703 3.955416 8 H 2.074218 2.421998 3.118865 4.452134 3.409281 9 H 2.091256 3.914882 3.142810 5.458743 4.694588 10 H 2.094362 3.870844 3.151052 5.399452 4.648867 11 C 4.385551 3.814873 3.550163 1.319452 2.712972 12 S 6.144830 5.131274 5.318223 2.668333 3.951693 13 S 4.198767 4.826277 3.101741 2.755115 3.948674 14 C 6.008431 6.316721 4.915704 3.925920 5.289515 15 C 6.693722 6.419907 5.671069 3.899019 5.286997 16 H 6.468450 7.140655 5.330399 4.834218 6.166439 17 H 6.361350 6.588974 5.318023 4.258350 5.577273 18 H 6.809057 6.634818 5.786067 4.210552 5.538749 19 H 7.722429 7.330942 6.701908 4.798864 6.174486 6 7 8 9 10 6 O 0.000000 7 C 5.305809 0.000000 8 H 4.725016 1.090117 0.000000 9 H 6.012837 1.090701 1.783376 0.000000 10 H 5.993441 1.090620 1.781985 1.778589 0.000000 11 C 2.536675 5.596426 5.500740 6.271771 6.204322 12 S 3.158031 7.307982 7.109316 7.979961 7.921966 13 S 4.178667 5.613755 5.856989 6.195403 6.113087 14 C 5.116024 7.412617 7.606524 8.017851 7.868392 15 C 4.766707 8.030668 8.057412 8.606129 8.619593 16 H 6.082814 7.911393 8.222817 8.424915 8.356831 17 H 5.382437 7.722991 7.898393 8.432746 8.056231 18 H 5.054410 8.144665 8.195609 8.596796 8.829438 19 H 5.521791 9.052048 9.054818 9.661796 9.604013 11 12 13 14 15 11 C 0.000000 12 S 1.772333 0.000000 13 S 1.768572 2.998542 0.000000 14 C 2.629188 2.695539 1.823313 0.000000 15 C 2.635717 1.819015 2.714747 1.516998 0.000000 16 H 3.562268 3.675701 2.380571 1.091799 2.166090 17 H 3.049436 3.001143 2.421295 1.090885 2.165576 18 H 3.039368 2.413669 3.018638 2.168579 1.090716 19 H 3.573605 2.380198 3.693895 2.170683 1.091212 16 17 18 19 16 H 0.000000 17 H 1.780319 0.000000 18 H 2.442386 3.069837 0.000000 19 H 2.638518 2.440674 1.782156 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2323814 0.4284052 0.3217645 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 840.5029665111 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 840.4942503158 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.41363735 A.U. after 12 cycles Convg = 0.3962D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.14977211D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000200681 -0.000250692 0.000224854 2 8 -0.000240538 -0.000119223 -0.000214857 3 7 0.000418959 -0.000330093 0.000354824 4 6 -0.000153738 0.000286425 -0.000047575 5 6 -0.000140360 0.000044207 -0.000115242 6 8 0.000015757 0.000117829 0.000036119 7 6 0.000229259 -0.000099684 0.000046067 8 1 0.000135582 -0.000110737 -0.000027977 9 1 0.000395299 -0.000011486 -0.000071925 10 1 0.000166309 -0.000082327 -0.000019715 11 6 -0.000221862 0.000234694 -0.000031827 12 16 -0.000273802 0.000065183 0.000130613 13 16 -0.000061152 0.000260516 -0.000129258 14 6 -0.000047789 0.000092368 -0.000069078 15 6 -0.000120638 -0.000028643 0.000030176 16 1 0.000054768 0.000016794 -0.000146159 17 1 -0.000096239 0.000145468 -0.000064146 18 1 -0.000085442 -0.000120705 0.000011626 19 1 -0.000175056 -0.000109893 0.000103482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418959 RMS 0.000166988 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 2.58929 # 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 2.843375 -1.269878 0.112284 2 8 0 2.573041 1.730820 -0.089853 3 7 0 1.718755 -1.495555 0.176628 4 6 0 0.076989 1.301977 -0.064000 5 6 0 1.393343 1.773192 -0.067741 6 8 0 0.434446 2.726447 -0.000326 7 6 0 4.263285 -0.968868 0.039856 8 1 0 4.385172 0.113642 -0.001345 9 1 0 4.770244 -1.362941 0.921585 10 1 0 4.695719 -1.419477 -0.854310 11 6 0 -1.099297 0.704499 -0.058153 12 16 0 -2.563822 1.702422 -0.052102 13 16 0 -1.361177 -1.044478 -0.048011 14 6 0 -3.150606 -0.909651 -0.370099 15 6 0 -3.674216 0.318579 0.350192 16 1 0 -3.610219 -1.820872 0.017741 17 1 0 -3.329805 -0.844199 -1.444175 18 1 0 -3.694619 0.169539 1.430478 19 1 0 -4.670610 0.594803 0.001350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.019624 0.000000 3 N 1.148844 3.348181 0.000000 4 C 3.781323 2.532755 3.252611 0.000000 5 C 3.375689 1.180666 3.293982 1.398157 0.000000 6 O 4.667572 2.360694 4.416567 1.470015 1.353781 7 C 1.453271 3.187800 2.602065 4.763675 3.970773 8 H 2.074651 2.430416 3.119451 4.469509 3.421923 9 H 2.091997 3.927094 3.143904 5.486329 4.713550 10 H 2.094723 3.874859 3.151339 5.418816 4.660205 11 C 4.412695 3.813188 3.582845 1.319342 2.712093 12 S 6.172469 5.137080 5.349751 2.671026 3.957828 13 S 4.213639 4.814780 3.120883 2.752168 3.940435 14 C 6.024140 6.309577 4.934862 3.924585 5.285502 15 C 6.712585 6.419992 5.692569 3.900022 5.288735 16 H 6.477763 7.131535 5.341258 4.832636 6.161187 17 H 6.380589 6.580920 5.342211 4.256431 5.572560 18 H 6.823117 6.635704 5.800802 4.211996 5.541094 19 H 7.742695 7.332758 6.724902 4.800424 6.177775 6 7 8 9 10 6 O 0.000000 7 C 5.321370 0.000000 8 H 4.736559 1.090129 0.000000 9 H 6.030933 1.090755 1.783361 0.000000 10 H 6.006365 1.090678 1.781696 1.778357 0.000000 11 C 2.538500 5.618456 5.516497 6.299659 6.223130 12 S 3.168741 7.331687 7.128487 8.008310 7.942967 13 S 4.176890 5.625656 5.862077 6.215774 6.121824 14 C 5.119623 7.425453 7.613873 8.038269 7.877766 15 C 4.775123 8.047221 8.069655 8.629189 8.632930 16 H 6.085864 7.919499 8.226116 8.441492 8.361232 17 H 5.385517 7.737759 7.906965 8.454389 8.067709 18 H 5.063019 8.158312 8.205869 8.617504 8.839854 19 H 5.532224 9.069787 9.068557 9.685521 9.618607 11 12 13 14 15 11 C 0.000000 12 S 1.772208 0.000000 13 S 1.768504 2.998638 0.000000 14 C 2.628814 2.695990 1.823177 0.000000 15 C 2.635506 1.819296 2.714156 1.517081 0.000000 16 H 3.562020 3.676061 2.380189 1.091781 2.166072 17 H 3.048720 3.001645 2.421752 1.090888 2.165739 18 H 3.039392 2.413809 3.017403 2.168566 1.090709 19 H 3.573493 2.380805 3.693512 2.170661 1.091234 16 17 18 19 16 H 0.000000 17 H 1.780371 0.000000 18 H 2.442270 3.069916 0.000000 19 H 2.638216 2.440908 1.782081 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2297062 0.4263105 0.3204778 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 839.5668988550 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 839.5582037703 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.41375091 A.U. after 12 cycles Convg = 0.4214D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.14948367D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128442 -0.000200957 0.000206170 2 8 -0.000214366 -0.000078375 -0.000213374 3 7 0.000412296 -0.000265414 0.000332021 4 6 -0.000119630 0.000265003 -0.000049801 5 6 -0.000093281 0.000022295 -0.000108912 6 8 0.000021308 0.000070063 0.000025401 7 6 0.000173949 -0.000091438 0.000044584 8 1 0.000109563 -0.000081295 -0.000029175 9 1 0.000317726 0.000004608 -0.000074127 10 1 0.000109669 -0.000068120 -0.000012532 11 6 -0.000164547 0.000174361 -0.000012488 12 16 -0.000208885 0.000062785 0.000141371 13 16 -0.000051542 0.000180881 -0.000096798 14 6 -0.000055002 0.000069902 -0.000067393 15 6 -0.000108130 -0.000035852 0.000035071 16 1 0.000026581 0.000019180 -0.000154260 17 1 -0.000068885 0.000146026 -0.000061625 18 1 -0.000077215 -0.000119069 0.000010390 19 1 -0.000138050 -0.000074583 0.000085477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412296 RMS 0.000141956 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09988 NET REACTION COORDINATE UP TO THIS POINT = 2.68917 # 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 2.854505 -1.279301 0.123089 2 8 0 2.567348 1.726379 -0.101538 3 7 0 1.731282 -1.510093 0.194718 4 6 0 0.069198 1.311048 -0.066491 5 6 0 1.388087 1.774325 -0.074021 6 8 0 0.433509 2.732516 0.001038 7 6 0 4.272846 -0.972530 0.040836 8 1 0 4.390531 0.110358 -0.003250 9 1 0 4.787725 -1.363098 0.919592 10 1 0 4.701290 -1.422822 -0.855466 11 6 0 -1.107056 0.713711 -0.058508 12 16 0 -2.574595 1.706999 -0.044304 13 16 0 -1.363058 -1.036145 -0.052617 14 6 0 -3.152839 -0.906028 -0.374321 15 6 0 -3.680011 0.317116 0.352227 16 1 0 -3.609257 -1.820527 0.009528 17 1 0 -3.332823 -0.836090 -1.447994 18 1 0 -3.698906 0.162833 1.431802 19 1 0 -4.677772 0.591350 0.005680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.027710 0.000000 3 N 1.148923 3.355819 0.000000 4 C 3.808383 2.532682 3.284751 0.000000 5 C 3.393208 1.180556 3.313216 1.397909 0.000000 6 O 4.687301 2.361377 4.440884 1.468963 1.354615 7 C 1.453467 3.195795 2.602346 4.785071 3.985002 8 H 2.075209 2.438275 3.120362 4.485485 3.433434 9 H 2.092553 3.939245 3.144661 5.512523 4.731620 10 H 2.094942 3.878090 3.151420 5.436249 4.670088 11 C 4.438360 3.811639 3.614635 1.319261 2.711251 12 S 6.198478 5.142298 5.380278 2.673371 3.963365 13 S 4.228219 4.804375 3.140182 2.749703 3.932938 14 C 6.039448 6.302738 4.954123 3.923227 5.281522 15 C 6.730598 6.420391 5.713632 3.901256 5.290630 16 H 6.487376 7.123435 5.352758 4.831519 6.156573 17 H 6.399044 6.572002 5.366371 4.253528 5.566782 18 H 6.836642 6.637902 5.815153 4.214486 5.544538 19 H 7.761978 7.334271 6.747426 4.801759 6.180648 6 7 8 9 10 6 O 0.000000 7 C 5.335678 0.000000 8 H 4.746973 1.090156 0.000000 9 H 6.047891 1.090805 1.783388 0.000000 10 H 6.017839 1.090726 1.781427 1.778164 0.000000 11 C 2.540169 5.638850 5.530873 6.325999 6.239936 12 S 3.178432 7.353542 7.145904 8.034821 7.961926 13 S 4.175325 5.637038 5.866916 6.235721 6.129470 14 C 5.122674 7.437579 7.620576 8.058268 7.885805 15 C 4.783152 8.062760 8.081013 8.651449 8.644774 16 H 6.088861 7.927650 8.229526 8.458532 8.364902 17 H 5.387012 7.751222 7.914117 8.475052 8.077272 18 H 5.072200 8.171455 8.215907 8.637924 8.849248 19 H 5.541642 9.086282 9.081055 9.708281 9.631472 11 12 13 14 15 11 C 0.000000 12 S 1.772144 0.000000 13 S 1.768494 2.998788 0.000000 14 C 2.628406 2.696513 1.823113 0.000000 15 C 2.635543 1.819603 2.713574 1.517189 0.000000 16 H 3.562022 3.676528 2.380027 1.091772 2.166094 17 H 3.047391 3.002092 2.422204 1.090899 2.165922 18 H 3.040095 2.414004 3.016162 2.168578 1.090708 19 H 3.573388 2.381285 3.693165 2.170705 1.091249 16 17 18 19 16 H 0.000000 17 H 1.780422 0.000000 18 H 2.442257 3.070031 0.000000 19 H 2.637971 2.441237 1.782030 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2269155 0.4243205 0.3192557 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 838.6596702269 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 838.6509964216 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.41384551 A.U. after 12 cycles Convg = 0.4275D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.14952376D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 1.92D-10 1.67D-07 XBig12= 2.36D-01 1.78D-01. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 1.92D-10 1.67D-07 XBig12= 8.21D-02 1.19D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 1.92D-10 1.67D-07 XBig12= 3.75D-03 8.76D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 1.92D-10 1.67D-07 XBig12= 7.06D-05 9.99D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 1.92D-10 1.67D-07 XBig12= 7.30D-07 1.34D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 36 vectors produced by pass 5 Test12= 1.92D-10 1.67D-07 XBig12= 4.94D-09 9.93D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 6 Test12= 1.92D-10 1.67D-07 XBig12= 2.88D-11 7.06D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 311 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029408 -0.000183057 0.000194239 2 8 -0.000193777 -0.000072159 -0.000208250 3 7 0.000426328 -0.000186810 0.000303356 4 6 -0.000104598 0.000148496 -0.000033330 5 6 -0.000084961 0.000043834 -0.000111944 6 8 0.000019019 0.000041562 0.000015452 7 6 0.000133749 -0.000067259 0.000044992 8 1 0.000076102 -0.000064748 -0.000029486 9 1 0.000258879 0.000020184 -0.000077770 10 1 0.000071078 -0.000056802 -0.000007810 11 6 -0.000143230 0.000137486 0.000000282 12 16 -0.000141374 0.000010431 0.000155194 13 16 -0.000061769 0.000169102 -0.000072662 14 6 -0.000038939 0.000083487 -0.000062970 15 6 -0.000054512 -0.000027329 0.000031591 16 1 0.000017613 0.000023983 -0.000156491 17 1 -0.000039806 0.000148485 -0.000051348 18 1 -0.000062437 -0.000114694 -0.000000773 19 1 -0.000106770 -0.000054193 0.000067729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426328 RMS 0.000123416 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= -0.0000671927 Current lowest Hessian eigenvalue = 0.0000078311 Pt101 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09986 NET REACTION COORDINATE UP TO THIS POINT = 2.78903 # 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 2.865131 -1.288293 0.134826 2 8 0 2.561836 1.722334 -0.115172 3 7 0 1.743525 -1.524224 0.214582 4 6 0 0.062117 1.318664 -0.068739 5 6 0 1.383068 1.775236 -0.081237 6 8 0 0.432432 2.737535 0.002213 7 6 0 4.281632 -0.975590 0.041780 8 1 0 4.394862 0.107651 -0.005605 9 1 0 4.804881 -1.362274 0.917299 10 1 0 4.705531 -1.425898 -0.856708 11 6 0 -1.114145 0.721633 -0.058014 12 16 0 -2.583979 1.711047 -0.034658 13 16 0 -1.365259 -1.028815 -0.056517 14 6 0 -3.155007 -0.902091 -0.378999 15 6 0 -3.685308 0.315599 0.354482 16 1 0 -3.609091 -1.819883 -0.000349 17 1 0 -3.334912 -0.826536 -1.452299 18 1 0 -3.703214 0.155211 1.433159 19 1 0 -4.684100 0.588691 0.009956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.036176 0.000000 3 N 1.148924 3.364300 0.000000 4 C 3.833347 2.532529 3.315029 0.000000 5 C 3.410045 1.180443 3.332248 1.397686 0.000000 6 O 4.705625 2.361943 4.463928 1.468116 1.355246 7 C 1.453587 3.203299 2.602470 4.804177 3.997981 8 H 2.075682 2.445239 3.121072 4.499247 3.443467 9 H 2.092933 3.951209 3.145146 5.536561 4.748668 10 H 2.095029 3.880293 3.151320 5.451130 4.678395 11 C 4.462245 3.810185 3.644785 1.319148 2.710478 12 S 6.222345 5.146458 5.408918 2.675248 3.967840 13 S 4.242657 4.795241 3.159661 2.747400 3.926400 14 C 6.054356 6.295991 4.973429 3.921466 5.277392 15 C 6.747517 6.420770 5.733825 3.902364 5.292337 16 H 6.497416 7.116237 5.365082 4.830416 6.152485 17 H 6.416597 6.561729 5.390341 4.249226 5.559529 18 H 6.849272 6.641088 5.828584 4.217468 5.548706 19 H 7.780074 7.335148 6.769094 4.802668 6.182777 6 7 8 9 10 6 O 0.000000 7 C 5.348383 0.000000 8 H 4.755755 1.090173 0.000000 9 H 6.063343 1.090802 1.783408 0.000000 10 H 6.027545 1.090756 1.781198 1.777926 0.000000 11 C 2.541533 5.657290 5.543364 6.350494 6.254473 12 S 3.186499 7.372956 7.160723 8.058956 7.978293 13 S 4.173792 5.647997 5.871383 6.255408 6.136161 14 C 5.124638 7.448896 7.626239 8.077869 7.892442 15 C 4.790162 8.076948 8.090863 8.672677 8.654824 16 H 6.091303 7.935875 8.232781 8.476226 8.367886 17 H 5.386194 7.763133 7.919283 8.494601 8.084720 18 H 5.081296 8.183667 8.225031 8.657745 8.857223 19 H 5.549459 9.101227 9.091710 9.729866 9.642347 11 12 13 14 15 11 C 0.000000 12 S 1.771976 0.000000 13 S 1.768369 2.998767 0.000000 14 C 2.627666 2.696874 1.822979 0.000000 15 C 2.635507 1.819788 2.712748 1.517228 0.000000 16 H 3.561936 3.676887 2.379858 1.091747 2.166102 17 H 3.045105 3.002155 2.422532 1.090893 2.166034 18 H 3.041005 2.414083 3.014480 2.168487 1.090683 19 H 3.573076 2.381634 3.692621 2.170678 1.091266 16 17 18 19 16 H 0.000000 17 H 1.780469 0.000000 18 H 2.442294 3.070072 0.000000 19 H 2.637609 2.441590 1.782007 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2242680 0.4224740 0.3181410 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 837.8364786557 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 837.8278257016 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.41392624 A.U. after 12 cycles Convg = 0.4756D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.14994793D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096319 -0.000142696 0.000177247 2 8 -0.000120730 -0.000045553 -0.000204915 3 7 0.000257684 -0.000162718 0.000288551 4 6 -0.000039885 0.000093764 -0.000031496 5 6 -0.000047379 0.000042076 -0.000108330 6 8 0.000023741 0.000041697 0.000014655 7 6 0.000101212 -0.000055668 0.000027542 8 1 0.000044070 -0.000042731 -0.000033555 9 1 0.000224078 0.000030457 -0.000056481 10 1 0.000041885 -0.000039790 -0.000010183 11 6 -0.000094990 0.000117252 0.000010994 12 16 -0.000135509 0.000064108 0.000151884 13 16 -0.000024458 0.000086903 -0.000054966 14 6 -0.000052690 0.000038795 -0.000066944 15 6 -0.000093431 -0.000036104 0.000036880 16 1 0.000003602 0.000019541 -0.000156478 17 1 -0.000026827 0.000139729 -0.000057885 18 1 -0.000069242 -0.000115166 0.000013289 19 1 -0.000087448 -0.000033895 0.000060190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288551 RMS 0.000100972 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09987 NET REACTION COORDINATE UP TO THIS POINT = 2.88890 # 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 2.874666 -1.296596 0.147677 2 8 0 2.557436 1.718957 -0.130871 3 7 0 1.754552 -1.536854 0.236417 4 6 0 0.056408 1.324952 -0.070936 5 6 0 1.379138 1.776033 -0.089420 6 8 0 0.432063 2.741647 0.003545 7 6 0 4.289255 -0.978172 0.042720 8 1 0 4.397802 0.105424 -0.008557 9 1 0 4.821494 -1.360454 0.914846 10 1 0 4.707993 -1.428810 -0.858071 11 6 0 -1.120107 0.728520 -0.056795 12 16 0 -2.592051 1.714739 -0.022781 13 16 0 -1.367364 -1.022525 -0.060247 14 6 0 -3.157061 -0.898182 -0.384168 15 6 0 -3.690397 0.313761 0.356948 16 1 0 -3.609385 -1.819369 -0.011685 17 1 0 -3.336359 -0.816103 -1.457127 18 1 0 -3.708306 0.146365 1.434591 19 1 0 -4.689779 0.586671 0.013913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.044960 0.000000 3 N 1.149023 3.373400 0.000000 4 C 3.855241 2.532582 3.341869 0.000000 5 C 3.425473 1.180407 3.349974 1.397652 0.000000 6 O 4.721704 2.362450 4.484281 1.467545 1.355730 7 C 1.453779 3.209959 2.602761 4.820196 4.008975 8 H 2.076057 2.450592 3.121516 4.509861 3.451059 9 H 2.093506 3.962607 3.146032 5.557807 4.764023 10 H 2.095256 3.880999 3.151570 5.462603 4.684348 11 C 4.483426 3.809301 3.671723 1.319136 2.710088 12 S 6.243572 5.150623 5.434427 2.677422 3.972221 13 S 4.255957 4.787982 3.177877 2.745522 3.921232 14 C 6.068222 6.290393 4.991690 3.920054 5.274032 15 C 6.762920 6.422457 5.752110 3.904375 5.295061 16 H 6.507042 7.110811 5.377098 4.829939 6.149661 17 H 6.432969 6.551511 5.413404 4.244586 5.552091 18 H 6.861035 6.647047 5.840519 4.222411 5.555224 19 H 7.796500 7.336563 6.788834 4.804014 6.185226 6 7 8 9 10 6 O 0.000000 7 C 5.358779 0.000000 8 H 4.762027 1.090225 0.000000 9 H 6.076578 1.090881 1.783531 0.000000 10 H 6.034788 1.090798 1.780945 1.777861 0.000000 11 C 2.542745 5.673085 5.553188 6.372638 6.266009 12 S 3.193822 7.389752 7.172736 8.080632 7.991887 13 S 4.172649 5.657731 5.874699 6.274311 6.140974 14 C 5.126450 7.458972 7.630483 8.096819 7.897166 15 C 4.797312 8.089665 8.099134 8.692902 8.662897 16 H 6.093965 7.943494 8.235283 8.494044 8.369450 17 H 5.384436 7.773403 7.922425 8.513116 8.089863 18 H 5.091762 8.195296 8.233671 8.677449 8.864060 19 H 5.556734 9.114418 9.100343 9.750246 9.650940 11 12 13 14 15 11 C 0.000000 12 S 1.772119 0.000000 13 S 1.768419 2.998979 0.000000 14 C 2.627264 2.697628 1.823019 0.000000 15 C 2.636209 1.820247 2.712230 1.517401 0.000000 16 H 3.562342 3.677637 2.379911 1.091754 2.166263 17 H 3.042789 3.002750 2.422978 1.090929 2.166288 18 H 3.043339 2.414489 3.013445 2.168602 1.090714 19 H 3.573189 2.382089 3.692350 2.170825 1.091291 16 17 18 19 16 H 0.000000 17 H 1.780559 0.000000 18 H 2.442460 3.070297 0.000000 19 H 2.637600 2.442024 1.781989 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2216162 0.4207816 0.3171357 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 837.0387317574 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 837.0300980375 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.41399360 A.U. after 12 cycles Convg = 0.5797D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15064924D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029113 -0.000122413 0.000169165 2 8 -0.000186131 -0.000037529 -0.000197795 3 7 0.000310800 -0.000059769 0.000260580 4 6 -0.000022558 0.000050736 -0.000018189 5 6 -0.000026431 0.000010531 -0.000104389 6 8 0.000032496 -0.000003939 0.000008528 7 6 0.000063807 -0.000040494 0.000044502 8 1 0.000021043 -0.000046359 -0.000031377 9 1 0.000160892 0.000048967 -0.000083482 10 1 0.000008374 -0.000034683 0.000001445 11 6 -0.000087686 0.000080614 0.000019809 12 16 -0.000063622 -0.000032553 0.000164576 13 16 -0.000030320 0.000103598 -0.000046548 14 6 -0.000027148 0.000068864 -0.000056503 15 6 -0.000019300 -0.000025090 0.000030192 16 1 0.000007352 0.000035005 -0.000156156 17 1 -0.000005250 0.000135423 -0.000032309 18 1 -0.000050192 -0.000106577 -0.000016889 19 1 -0.000057011 -0.000024330 0.000044842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310800 RMS 0.000092530 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.874689 -1.296324 0.147803 2 8 0 2.557233 1.718858 -0.131042 3 7 0 1.754527 -1.535911 0.236622 4 6 0 0.056410 1.324664 -0.070863 5 6 0 1.378999 1.775893 -0.089494 6 8 0 0.431963 2.741420 0.003498 7 6 0 4.289248 -0.978221 0.042745 8 1 0 4.397877 0.105335 -0.008535 9 1 0 4.821486 -1.360487 0.914759 10 1 0 4.707893 -1.428937 -0.858021 11 6 0 -1.120119 0.728329 -0.056739 12 16 0 -2.591901 1.714566 -0.022672 13 16 0 -1.367404 -1.022617 -0.060299 14 6 0 -3.157039 -0.898110 -0.384212 15 6 0 -3.690281 0.313746 0.356947 16 1 0 -3.609420 -1.819260 -0.011845 17 1 0 -3.336323 -0.815908 -1.457125 18 1 0 -3.708170 0.146290 1.434533 19 1 0 -4.689667 0.586674 0.013941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.044643 0.000000 3 N 1.148936 3.372393 0.000000 4 C 3.854879 2.532416 3.340814 0.000000 5 C 3.425189 1.180345 3.348943 1.397569 0.000000 6 O 4.721347 2.362310 4.483200 1.467572 1.355643 7 C 1.453686 3.210033 2.602579 4.820073 4.009013 8 H 2.075858 2.450803 3.121071 4.509876 3.451224 9 H 2.093408 3.962689 3.145931 5.557647 4.764045 10 H 2.095209 3.881037 3.151516 5.462438 4.684347 11 C 4.483253 3.809146 3.671026 1.319104 2.709992 12 S 6.243246 5.150276 5.433624 2.677292 3.971935 13 S 4.256005 4.787846 3.177748 2.745375 3.921128 14 C 6.068225 6.290113 4.991563 3.919842 5.273784 15 C 6.762758 6.422142 5.751664 3.904185 5.294788 16 H 6.507121 7.110563 5.377170 4.829705 6.149430 17 H 6.432983 6.551148 5.413311 4.244338 5.551766 18 H 6.860820 6.646749 5.840022 4.222185 5.554958 19 H 7.796351 7.336241 6.788416 4.803860 6.184954 6 7 8 9 10 6 O 0.000000 7 C 5.358724 0.000000 8 H 4.762097 1.090194 0.000000 9 H 6.076508 1.090785 1.783409 0.000000 10 H 6.034706 1.090774 1.780934 1.777733 0.000000 11 C 2.542660 5.673047 5.553263 6.372569 6.265906 12 S 3.193566 7.389559 7.172643 8.080410 7.991646 13 S 4.172502 5.657765 5.874812 6.274333 6.140902 14 C 5.126152 7.458947 7.630517 8.096788 7.897051 15 C 4.797022 8.089547 8.099093 8.692777 8.662702 16 H 6.093670 7.943506 8.235343 8.494071 8.369352 17 H 5.384049 7.773371 7.922433 8.513063 8.089755 18 H 5.091489 8.195139 8.233597 8.677302 8.863817 19 H 5.556450 9.114310 9.100310 9.750125 9.650758 11 12 13 14 15 11 C 0.000000 12 S 1.771994 0.000000 13 S 1.768326 2.998830 0.000000 14 C 2.627087 2.697437 1.822969 0.000000 15 C 2.636047 1.820122 2.712142 1.517320 0.000000 16 H 3.562141 3.677416 2.379837 1.091707 2.166163 17 H 3.042583 3.002518 2.422910 1.090890 2.166163 18 H 3.043135 2.414331 3.013313 2.168491 1.090666 19 H 3.573057 2.382038 3.692257 2.170728 1.091291 16 17 18 19 16 H 0.000000 17 H 1.780486 0.000000 18 H 2.442366 3.070143 0.000000 19 H 2.637445 2.441887 1.781953 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2218876 0.4208045 0.3171679 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 837.0863232295 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 837.0776891539 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.41399377 A.U. after 9 cycles Convg = 0.7058D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15069993D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110206 -0.000077074 0.000157762 2 8 -0.000052342 -0.000043244 -0.000203342 3 7 0.000109584 -0.000122501 0.000277000 4 6 -0.000063865 0.000063134 -0.000023165 5 6 -0.000042350 0.000002317 -0.000103561 6 8 -0.000004277 0.000036103 0.000015865 7 6 0.000080939 -0.000027065 0.000011554 8 1 0.000031799 -0.000022900 -0.000038924 9 1 0.000188977 0.000026102 -0.000031075 10 1 0.000012345 -0.000036376 -0.000015064 11 6 -0.000063267 0.000067275 0.000020169 12 16 -0.000081608 0.000036773 0.000154247 13 16 -0.000024366 0.000063455 -0.000042003 14 6 -0.000021196 0.000047631 -0.000065781 15 6 -0.000052348 -0.000023560 0.000030801 16 1 -0.000006809 0.000008081 -0.000147146 17 1 -0.000008210 0.000134092 -0.000060027 18 1 -0.000055992 -0.000112737 0.000016164 19 1 -0.000057220 -0.000019506 0.000046527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277000 RMS 0.000082575 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000490 Magnitude of corrector gradient = 0.0006224349 Magnitude of analytic gradient = 0.0006234248 Magnitude of difference = 0.0000156302 Angle between gradients (degrees)= 1.4348 Pt103 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.874417 -1.295901 0.148005 2 8 0 2.557352 1.718849 -0.131449 3 7 0 1.754205 -1.535189 0.237035 4 6 0 0.056596 1.324353 -0.070809 5 6 0 1.379118 1.775757 -0.089664 6 8 0 0.432003 2.741168 0.003524 7 6 0 4.289027 -0.978116 0.042742 8 1 0 4.397842 0.105414 -0.008650 9 1 0 4.821288 -1.360399 0.914732 10 1 0 4.707476 -1.428999 -0.858030 11 6 0 -1.119933 0.728031 -0.056609 12 16 0 -2.591597 1.714436 -0.022355 13 16 0 -1.367397 -1.022882 -0.060266 14 6 0 -3.156986 -0.898111 -0.384314 15 6 0 -3.690144 0.313690 0.356988 16 1 0 -3.609520 -1.819263 -0.012142 17 1 0 -3.336157 -0.815699 -1.457229 18 1 0 -3.708119 0.146081 1.434547 19 1 0 -4.689472 0.586779 0.013944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.044230 0.000000 3 N 1.148939 3.371882 0.000000 4 C 3.854053 2.532407 3.339704 0.000000 5 C 3.424542 1.180347 3.348102 1.397565 0.000000 6 O 4.720613 2.362301 4.482184 1.467590 1.355629 7 C 1.453681 3.209775 2.602576 4.819515 4.008605 8 H 2.075824 2.450643 3.121018 4.509556 3.450986 9 H 2.093403 3.962532 3.145922 5.557110 4.763698 10 H 2.095215 3.880708 3.151548 5.461809 4.683889 11 C 4.482522 3.809167 3.670022 1.319099 2.709997 12 S 6.242473 5.150107 5.432618 2.677207 3.971759 13 S 4.255691 4.788091 3.177302 2.745429 3.921300 14 C 6.067901 6.290157 4.991166 3.919788 5.273768 15 C 6.762243 6.422169 5.750972 3.904166 5.294768 16 H 6.506996 7.110751 5.377019 4.829718 6.149528 17 H 6.432620 6.550960 5.412946 4.244144 5.551550 18 H 6.860342 6.646960 5.839322 4.222263 5.555092 19 H 7.795824 7.336156 6.787745 4.803786 6.184836 6 7 8 9 10 6 O 0.000000 7 C 5.358288 0.000000 8 H 4.761852 1.090192 0.000000 9 H 6.076099 1.090783 1.783409 0.000000 10 H 6.034256 1.090773 1.780938 1.777735 0.000000 11 C 2.542606 5.672535 5.552999 6.372061 6.265282 12 S 3.193275 7.388982 7.172266 8.079827 7.990996 13 S 4.172527 5.657539 5.874836 6.274103 6.140476 14 C 5.125974 7.458678 7.630439 8.096548 7.896582 15 C 4.796841 8.089171 8.098926 8.692418 8.662175 16 H 6.093578 7.943399 8.235426 8.494009 8.369006 17 H 5.383691 7.773012 7.922220 8.512744 8.089204 18 H 5.091455 8.194832 8.233534 8.677009 8.863353 19 H 5.556168 9.113899 9.100082 9.749742 9.650199 11 12 13 14 15 11 C 0.000000 12 S 1.771994 0.000000 13 S 1.768317 2.998835 0.000000 14 C 2.627034 2.697421 1.822965 0.000000 15 C 2.636043 1.820109 2.712135 1.517316 0.000000 16 H 3.562124 3.677404 2.379843 1.091706 2.166159 17 H 3.042447 3.002469 2.422901 1.090890 2.166151 18 H 3.043175 2.414316 3.013290 2.168488 1.090665 19 H 3.573029 2.382017 3.692248 2.170719 1.091289 16 17 18 19 16 H 0.000000 17 H 1.780490 0.000000 18 H 2.442378 3.070138 0.000000 19 H 2.637426 2.441875 1.781960 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2220396 0.4208516 0.3172076 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 837.1158057708 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 837.1071709218 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.41399381 A.U. after 9 cycles Convg = 0.7493D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15074549D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099796 -0.000080830 0.000161525 2 8 -0.000052333 -0.000041514 -0.000202717 3 7 0.000121223 -0.000125898 0.000275512 4 6 -0.000063837 0.000066458 -0.000024524 5 6 -0.000039227 0.000003281 -0.000104245 6 8 -0.000002870 0.000038085 0.000016525 7 6 0.000081604 -0.000026867 0.000010870 8 1 0.000034481 -0.000022233 -0.000040036 9 1 0.000189548 0.000025013 -0.000030246 10 1 0.000012061 -0.000036212 -0.000015293 11 6 -0.000063117 0.000069779 0.000019606 12 16 -0.000083458 0.000037882 0.000153574 13 16 -0.000024496 0.000064165 -0.000042391 14 6 -0.000022234 0.000046786 -0.000066335 15 6 -0.000054322 -0.000024340 0.000031541 16 1 -0.000006673 0.000007010 -0.000147316 17 1 -0.000009215 0.000132766 -0.000060299 18 1 -0.000057450 -0.000113378 0.000016560 19 1 -0.000059479 -0.000019952 0.000047689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275512 RMS 0.000083026 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000235 Magnitude of corrector gradient = 0.0006220133 Magnitude of analytic gradient = 0.0006268329 Magnitude of difference = 0.0000115256 Angle between gradients (degrees)= 0.9607 Pt103 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.874636 -1.296220 0.147767 2 8 0 2.557235 1.718837 -0.131033 3 7 0 1.754472 -1.535797 0.236620 4 6 0 0.056423 1.324634 -0.070831 5 6 0 1.379005 1.775867 -0.089470 6 8 0 0.431962 2.741389 0.003515 7 6 0 4.289206 -0.978196 0.042723 8 1 0 4.397895 0.105353 -0.008551 9 1 0 4.821403 -1.360495 0.914743 10 1 0 4.707839 -1.428946 -0.858027 11 6 0 -1.120092 0.728280 -0.056732 12 16 0 -2.591854 1.714535 -0.022704 13 16 0 -1.367389 -1.022663 -0.060299 14 6 0 -3.157023 -0.898124 -0.384201 15 6 0 -3.690242 0.313744 0.356943 16 1 0 -3.609421 -1.819256 -0.011822 17 1 0 -3.336311 -0.815926 -1.457108 18 1 0 -3.708116 0.146306 1.434527 19 1 0 -4.689627 0.586678 0.013940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.044510 0.000000 3 N 1.148938 3.372276 0.000000 4 C 3.854735 2.532407 3.340653 0.000000 5 C 3.425041 1.180342 3.348795 1.397563 0.000000 6 O 4.721202 2.362308 4.483045 1.467567 1.355643 7 C 1.453679 3.209970 2.602575 4.819998 4.008941 8 H 2.075852 2.450789 3.121085 4.509868 3.451212 9 H 2.093391 3.962624 3.145894 5.557545 4.763960 10 H 2.095202 3.880999 3.151515 5.462376 4.684297 11 C 4.483109 3.809129 3.670861 1.319099 2.709981 12 S 6.243093 5.150230 5.433457 2.677257 3.971893 13 S 4.255925 4.787849 3.177654 2.745387 3.921135 14 C 6.068144 6.290098 4.991476 3.919832 5.273769 15 C 6.762644 6.422101 5.751538 3.904150 5.294748 16 H 6.507075 7.110553 5.377120 4.829693 6.149417 17 H 6.432897 6.551136 5.413224 4.244337 5.551758 18 H 6.860703 6.646688 5.839890 4.222121 5.554893 19 H 7.796235 7.336199 6.788291 4.803827 6.184914 6 7 8 9 10 6 O 0.000000 7 C 5.358655 0.000000 8 H 4.762085 1.090193 0.000000 9 H 6.076428 1.090782 1.783407 0.000000 10 H 6.034655 1.090770 1.780939 1.777722 0.000000 11 C 2.542658 5.672959 5.553247 6.372449 6.265818 12 S 3.193521 7.389457 7.172605 8.080284 7.991542 13 S 4.172508 5.657708 5.874828 6.274232 6.140833 14 C 5.126128 7.458888 7.630522 8.096686 7.896983 15 C 4.796972 8.089465 8.099073 8.692659 8.662614 16 H 6.093644 7.943467 8.235366 8.493985 8.369302 17 H 5.384031 7.773309 7.922437 8.512962 8.089687 18 H 5.091414 8.195046 8.233564 8.677172 8.863719 19 H 5.556398 9.114226 9.100288 9.750006 9.650670 11 12 13 14 15 11 C 0.000000 12 S 1.771987 0.000000 13 S 1.768324 2.998830 0.000000 14 C 2.627073 2.697422 1.822968 0.000000 15 C 2.636027 1.820111 2.712143 1.517314 0.000000 16 H 3.562122 3.677397 2.379836 1.091703 2.166151 17 H 3.042573 3.002493 2.422905 1.090885 2.166149 18 H 3.043093 2.414313 3.013303 2.168481 1.090662 19 H 3.573041 2.382028 3.692256 2.170721 1.091290 16 17 18 19 16 H 0.000000 17 H 1.780482 0.000000 18 H 2.442355 3.070127 0.000000 19 H 2.637429 2.441873 1.781954 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2219209 0.4208150 0.3171760 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 837.0934524373 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 837.0848182221 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.41399358 A.U. after 9 cycles Convg = 0.5467D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15069454D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101722 -0.000083142 0.000161013 2 8 -0.000044687 -0.000042330 -0.000203027 3 7 0.000114925 -0.000120237 0.000275178 4 6 -0.000059391 0.000059561 -0.000023853 5 6 -0.000046040 0.000002355 -0.000104323 6 8 -0.000005484 0.000039093 0.000016329 7 6 0.000081662 -0.000024874 0.000011430 8 1 0.000032893 -0.000022553 -0.000039626 9 1 0.000190364 0.000025820 -0.000028792 10 1 0.000013209 -0.000036280 -0.000017768 11 6 -0.000064810 0.000068844 0.000020226 12 16 -0.000083522 0.000039866 0.000153583 13 16 -0.000024474 0.000063962 -0.000041755 14 6 -0.000020486 0.000046919 -0.000065059 15 6 -0.000053984 -0.000023085 0.000030579 16 1 -0.000007674 0.000005439 -0.000146759 17 1 -0.000008693 0.000133617 -0.000063521 18 1 -0.000057302 -0.000113333 0.000019151 19 1 -0.000058228 -0.000019642 0.000046992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275178 RMS 0.000082655 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000265 Magnitude of corrector gradient = 0.0006246590 Magnitude of analytic gradient = 0.0006240350 Magnitude of difference = 0.0000082179 Angle between gradients (degrees)= 0.7520 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000630914 Current lowest Hessian eigenvalue = 0.0000033058 Pt103 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09929 NET REACTION COORDINATE UP TO THIS POINT = 2.98819 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.883264 -1.303117 0.161412 2 8 0 2.553014 1.715276 -0.148182 3 7 0 1.764446 -1.545890 0.259922 4 6 0 0.051203 1.329861 -0.072861 5 6 0 1.375290 1.776088 -0.098292 6 8 0 0.431600 2.744612 0.004896 7 6 0 4.296077 -0.980434 0.043694 8 1 0 4.400728 0.103360 -0.011873 9 1 0 4.837408 -1.358363 0.912159 10 1 0 4.708866 -1.432082 -0.859386 11 6 0 -1.125527 0.734159 -0.055062 12 16 0 -2.598873 1.717713 -0.009687 13 16 0 -1.369448 -1.017163 -0.063928 14 6 0 -3.158789 -0.894111 -0.389741 15 6 0 -3.694752 0.311731 0.359552 16 1 0 -3.609941 -1.818659 -0.024253 17 1 0 -3.337091 -0.804640 -1.462292 18 1 0 -3.712911 0.136701 1.435975 19 1 0 -4.694564 0.584957 0.017946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.052148 0.000000 3 N 1.149085 3.379880 0.000000 4 C 3.874019 2.532444 3.363910 0.000000 5 C 3.438450 1.180347 3.363822 1.397488 0.000000 6 O 4.734899 2.362914 4.499991 1.467061 1.356185 7 C 1.453968 3.215888 2.603008 4.834253 4.018653 8 H 2.076272 2.455789 3.121519 4.519556 3.458144 9 H 2.094123 3.973667 3.147010 5.577146 4.778289 10 H 2.095587 3.880640 3.152049 5.471816 4.688747 11 C 4.501973 3.808271 3.694561 1.319042 2.709534 12 S 6.261671 5.153749 5.455488 2.679053 3.975580 13 S 4.268267 4.781111 3.194640 2.743510 3.916251 14 C 6.080910 6.284262 5.008505 3.917974 5.269989 15 C 6.776230 6.423575 5.767455 3.905861 5.297103 16 H 6.516284 7.105354 5.388803 4.829028 6.146562 17 H 6.448078 6.539893 5.435178 4.238768 5.543212 18 H 6.870743 6.653065 5.849415 4.227148 5.561597 19 H 7.810818 7.337070 6.805723 4.804730 6.186714 6 7 8 9 10 6 O 0.000000 7 C 5.367649 0.000000 8 H 4.767648 1.090252 0.000000 9 H 6.088404 1.090918 1.783580 0.000000 10 H 6.040427 1.090841 1.780677 1.777732 0.000000 11 C 2.543651 5.687123 5.562308 6.393024 6.275324 12 S 3.199766 7.404268 7.183353 8.100020 8.002890 13 S 4.171265 5.666666 5.878198 6.292394 6.144169 14 C 5.127079 7.467954 7.634398 8.114779 7.899999 15 C 4.803277 8.100791 8.106675 8.711621 8.668766 16 H 6.095764 7.950619 8.238029 8.511547 8.369554 17 H 5.380786 7.782297 7.924773 8.530361 8.092874 18 H 5.101584 8.205506 8.241876 8.695835 8.868827 19 H 5.562538 9.125937 9.108082 9.769063 9.657259 11 12 13 14 15 11 C 0.000000 12 S 1.772057 0.000000 13 S 1.768248 2.998995 0.000000 14 C 2.626295 2.698068 1.822920 0.000000 15 C 2.636525 1.820459 2.711519 1.517482 0.000000 16 H 3.562322 3.678097 2.379870 1.091745 2.166348 17 H 3.039607 3.002880 2.423264 1.090946 2.166408 18 H 3.045440 2.414668 3.012131 2.168609 1.090712 19 H 3.572900 2.382398 3.691868 2.170819 1.091316 16 17 18 19 16 H 0.000000 17 H 1.780628 0.000000 18 H 2.442601 3.070394 0.000000 19 H 2.637339 2.442297 1.781960 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2198053 0.4192872 0.3163224 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 836.4068449366 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 836.3982279260 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.41404957 A.U. after 12 cycles Convg = 0.5977D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15143195D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074851 -0.000076984 0.000164010 2 8 -0.000187393 -0.000015887 -0.000191810 3 7 0.000292320 -0.000001202 0.000230714 4 6 -0.000015382 0.000073014 -0.000013520 5 6 0.000031746 -0.000002999 -0.000099729 6 8 0.000054116 -0.000049676 0.000007207 7 6 0.000021619 -0.000037633 0.000041192 8 1 0.000008840 -0.000035434 -0.000033871 9 1 0.000102500 0.000053154 -0.000084713 10 1 -0.000035170 -0.000029816 0.000012075 11 6 -0.000047782 0.000044522 0.000027462 12 16 -0.000028814 -0.000034293 0.000160451 13 16 -0.000010493 0.000050544 -0.000030332 14 6 -0.000030944 0.000044954 -0.000058708 15 6 -0.000019752 -0.000034425 0.000033781 16 1 0.000002102 0.000040459 -0.000156043 17 1 0.000008512 0.000125318 -0.000022759 18 1 -0.000039755 -0.000103966 -0.000022801 19 1 -0.000031419 -0.000009648 0.000037393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292320 RMS 0.000084130 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.882498 -1.302177 0.161890 2 8 0 2.553301 1.715320 -0.149172 3 7 0 1.763627 -1.544164 0.260630 4 6 0 0.051741 1.329148 -0.072734 5 6 0 1.375643 1.775747 -0.098737 6 8 0 0.431842 2.743971 0.004890 7 6 0 4.295305 -0.980178 0.043747 8 1 0 4.400327 0.103534 -0.012104 9 1 0 4.836658 -1.358055 0.912091 10 1 0 4.707656 -1.432226 -0.859293 11 6 0 -1.124971 0.733440 -0.054672 12 16 0 -2.598013 1.717296 -0.008817 13 16 0 -1.369310 -1.017783 -0.063736 14 6 0 -3.158543 -0.894093 -0.389942 15 6 0 -3.694345 0.311571 0.359622 16 1 0 -3.610087 -1.818601 -0.024981 17 1 0 -3.336534 -0.804132 -1.462465 18 1 0 -3.712815 0.136164 1.435933 19 1 0 -4.693980 0.585218 0.017850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.051298 0.000000 3 N 1.148991 3.378722 0.000000 4 C 3.871965 2.532346 3.361192 0.000000 5 C 3.436882 1.180286 3.361769 1.397442 0.000000 6 O 4.733041 2.362720 4.497462 1.467047 1.356081 7 C 1.453846 3.215199 2.602790 4.832639 4.017444 8 H 2.076079 2.455229 3.121135 4.518408 3.457242 9 H 2.093959 3.973114 3.146833 5.575516 4.777145 10 H 2.095454 3.879764 3.151835 5.470047 4.687414 11 C 4.500049 3.808241 3.692004 1.319031 2.709504 12 S 6.259581 5.153226 5.452855 2.678794 3.975103 13 S 4.267277 4.781634 3.193365 2.743638 3.916606 14 C 6.079904 6.284280 5.007354 3.917824 5.269885 15 C 6.774817 6.423587 5.765675 3.905836 5.297045 16 H 6.515771 7.105728 5.388292 4.829036 6.146729 17 H 6.446932 6.539307 5.433999 4.238235 5.542575 18 H 6.869510 6.653608 5.847757 4.227431 5.562000 19 H 7.809355 7.336764 6.803962 4.804529 6.186378 6 7 8 9 10 6 O 0.000000 7 C 5.366297 0.000000 8 H 4.766663 1.090220 0.000000 9 H 6.087038 1.090813 1.783469 0.000000 10 H 6.039041 1.090808 1.780657 1.777623 0.000000 11 C 2.543511 5.685557 5.561251 6.391400 6.273520 12 S 3.199105 7.402497 7.181992 8.098159 8.000975 13 S 4.171289 5.665760 5.877817 6.291427 6.142815 14 C 5.126624 7.466951 7.633777 8.113802 7.898542 15 C 4.802898 8.099562 8.105873 8.710389 8.667191 16 H 6.095502 7.950025 8.237809 8.511034 8.368405 17 H 5.379853 7.781044 7.923789 8.529150 8.091187 18 H 5.101639 8.204535 8.241417 8.694860 8.867482 19 H 5.561873 9.124603 9.107104 9.767754 9.655579 11 12 13 14 15 11 C 0.000000 12 S 1.771985 0.000000 13 S 1.768210 2.998897 0.000000 14 C 2.626155 2.697926 1.822928 0.000000 15 C 2.636532 1.820372 2.711495 1.517418 0.000000 16 H 3.562246 3.677923 2.379893 1.091697 2.166253 17 H 3.039247 3.002683 2.423233 1.090908 2.166292 18 H 3.045584 2.414552 3.012079 2.168517 1.090666 19 H 3.572822 2.382307 3.691842 2.170765 1.091312 16 17 18 19 16 H 0.000000 17 H 1.780544 0.000000 18 H 2.442525 3.070253 0.000000 19 H 2.637234 2.442188 1.781935 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2201833 0.4194326 0.3164363 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 836.5007532546 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 836.4921341701 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.41405028 A.U. after 10 cycles Convg = 0.5767D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15154673D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066715 -0.000038254 0.000144368 2 8 -0.000052086 -0.000033576 -0.000197892 3 7 0.000080002 -0.000062796 0.000256928 4 6 -0.000038046 0.000037971 -0.000017382 5 6 -0.000017162 -0.000002800 -0.000098176 6 8 0.000009642 0.000013082 0.000015162 7 6 0.000047203 -0.000019867 0.000009889 8 1 0.000018782 -0.000015154 -0.000040506 9 1 0.000139589 0.000028803 -0.000031036 10 1 -0.000023118 -0.000034291 -0.000007040 11 6 -0.000038072 0.000043159 0.000025201 12 16 -0.000048245 0.000016164 0.000153518 13 16 -0.000017289 0.000039203 -0.000033093 14 6 -0.000014405 0.000039820 -0.000063205 15 6 -0.000033915 -0.000025834 0.000030349 16 1 -0.000005613 0.000010622 -0.000144194 17 1 0.000006723 0.000124514 -0.000049821 18 1 -0.000044821 -0.000109705 0.000008142 19 1 -0.000035883 -0.000011061 0.000038787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256928 RMS 0.000070745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000399 Magnitude of corrector gradient = 0.0005356250 Magnitude of analytic gradient = 0.0005341121 Magnitude of difference = 0.0000334736 Angle between gradients (degrees)= 3.5827 Pt104 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.881799 -1.301403 0.162116 2 8 0 2.553627 1.715391 -0.149780 3 7 0 1.762861 -1.542972 0.261115 4 6 0 0.052191 1.328623 -0.072640 5 6 0 1.375970 1.775568 -0.098981 6 8 0 0.432026 2.743566 0.004952 7 6 0 4.294697 -0.979962 0.043738 8 1 0 4.400096 0.103698 -0.012310 9 1 0 4.835992 -1.357893 0.912084 10 1 0 4.706756 -1.432328 -0.859270 11 6 0 -1.124521 0.732922 -0.054444 12 16 0 -2.597383 1.717040 -0.008296 13 16 0 -1.369189 -1.018249 -0.063635 14 6 0 -3.158349 -0.894139 -0.390066 15 6 0 -3.694031 0.311460 0.359672 16 1 0 -3.610137 -1.818634 -0.025389 17 1 0 -3.336152 -0.803898 -1.462592 18 1 0 -3.712703 0.135824 1.435936 19 1 0 -4.693551 0.585387 0.017792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.050578 0.000000 3 N 1.148991 3.378028 0.000000 4 C 3.870250 2.532335 3.359143 0.000000 5 C 3.435614 1.180287 3.360366 1.397442 0.000000 6 O 4.731582 2.362684 4.495681 1.467092 1.356043 7 C 1.453829 3.214608 2.602773 4.831353 4.016501 8 H 2.076044 2.454771 3.121104 4.517561 3.456588 9 H 2.093923 3.972634 3.146769 5.574209 4.776252 10 H 2.095433 3.879107 3.151829 5.468694 4.686445 11 C 4.498443 3.808295 3.690020 1.319031 2.709529 12 S 6.257914 5.152953 5.450871 2.678666 3.974819 13 S 4.266385 4.782122 3.192261 2.743759 3.916958 14 C 6.078994 6.284430 5.006329 3.917780 5.269925 15 C 6.773618 6.423690 5.764226 3.905854 5.297063 16 H 6.515208 7.106110 5.387688 4.829090 6.146948 17 H 6.445937 6.539097 5.432985 4.237981 5.542307 18 H 6.868457 6.654053 5.846397 4.227647 5.562312 19 H 7.808120 7.336660 6.802527 4.804440 6.186214 6 7 8 9 10 6 O 0.000000 7 C 5.365295 0.000000 8 H 4.766002 1.090215 0.000000 9 H 6.086031 1.090806 1.783468 0.000000 10 H 6.038069 1.090802 1.780661 1.777621 0.000000 11 C 2.543434 5.684324 5.560494 6.390103 6.272149 12 S 3.198633 7.401169 7.181059 8.096752 7.999571 13 S 4.171371 5.665033 5.877588 6.290601 6.141792 14 C 5.126376 7.466154 7.633379 8.112963 7.897448 15 C 4.802636 8.098602 8.105333 8.709374 8.666016 16 H 6.095382 7.949501 8.237680 8.510479 8.367515 17 H 5.379345 7.780095 7.923167 8.528185 8.089950 18 H 5.101648 8.203758 8.241113 8.694010 8.866474 19 H 5.561425 9.123574 9.106445 9.766693 9.654335 11 12 13 14 15 11 C 0.000000 12 S 1.771987 0.000000 13 S 1.768205 2.998888 0.000000 14 C 2.626105 2.697904 1.822925 0.000000 15 C 2.636570 1.820355 2.711495 1.517409 0.000000 16 H 3.562243 3.677901 2.379901 1.091693 2.166244 17 H 3.039080 3.002646 2.423215 1.090902 2.166275 18 H 3.045726 2.414537 3.012085 2.168506 1.090661 19 H 3.572808 2.382276 3.691837 2.170758 1.091310 16 17 18 19 16 H 0.000000 17 H 1.780536 0.000000 18 H 2.442519 3.070234 0.000000 19 H 2.637227 2.442168 1.781938 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2204066 0.4195464 0.3165199 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 836.5588987961 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 836.5502780700 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.41405036 A.U. after 9 cycles Convg = 0.9076D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15161028D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057470 -0.000045336 0.000149760 2 8 -0.000046131 -0.000033336 -0.000197055 3 7 0.000089272 -0.000065646 0.000256401 4 6 -0.000039951 0.000039600 -0.000018204 5 6 -0.000018998 -0.000001942 -0.000099417 6 8 0.000006417 0.000017226 0.000015700 7 6 0.000050445 -0.000018843 0.000008191 8 1 0.000021374 -0.000014496 -0.000041815 9 1 0.000143774 0.000026695 -0.000027708 10 1 -0.000020405 -0.000034825 -0.000009722 11 6 -0.000039896 0.000044919 0.000024425 12 16 -0.000051566 0.000020839 0.000152373 13 16 -0.000017963 0.000041628 -0.000034728 14 6 -0.000013675 0.000039777 -0.000063046 15 6 -0.000035942 -0.000025416 0.000030194 16 1 -0.000005590 0.000007700 -0.000143183 17 1 0.000004899 0.000124078 -0.000053654 18 1 -0.000045840 -0.000110308 0.000011397 19 1 -0.000037693 -0.000012316 0.000040094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256401 RMS 0.000071366 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000095 Magnitude of corrector gradient = 0.0005255698 Magnitude of analytic gradient = 0.0005387983 Magnitude of difference = 0.0000324440 Angle between gradients (degrees)= 3.1901 Pt104 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.882304 -1.302012 0.161824 2 8 0 2.553377 1.715318 -0.149188 3 7 0 1.763459 -1.544080 0.260628 4 6 0 0.051857 1.329048 -0.072670 5 6 0 1.375732 1.775706 -0.098704 6 8 0 0.431924 2.743890 0.004945 7 6 0 4.295111 -0.980082 0.043694 8 1 0 4.400197 0.103620 -0.012176 9 1 0 4.836410 -1.357988 0.912048 10 1 0 4.707451 -1.432188 -0.859304 11 6 0 -1.124843 0.733325 -0.054627 12 16 0 -2.597848 1.717216 -0.008800 13 16 0 -1.369255 -1.017890 -0.063699 14 6 0 -3.158482 -0.894119 -0.389916 15 6 0 -3.694251 0.311565 0.359610 16 1 0 -3.610067 -1.818588 -0.024951 17 1 0 -3.336454 -0.804168 -1.462425 18 1 0 -3.712760 0.136168 1.435905 19 1 0 -4.693863 0.585261 0.017807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.051099 0.000000 3 N 1.148988 3.378697 0.000000 4 C 3.871550 2.532324 3.360883 0.000000 5 C 3.436566 1.180272 3.361611 1.397436 0.000000 6 O 4.732684 2.362684 4.497226 1.467056 1.356059 7 C 1.453829 3.214968 2.602771 4.832270 4.017140 8 H 2.076072 2.455012 3.121173 4.518118 3.456984 9 H 2.093919 3.972866 3.146745 5.575103 4.776813 10 H 2.095426 3.879574 3.151802 5.469714 4.687157 11 C 4.499631 3.808222 3.691646 1.319028 2.709498 12 S 6.259147 5.153138 5.452490 2.678747 3.975027 13 S 4.267006 4.781713 3.193112 2.743676 3.916677 14 C 6.079629 6.284301 5.007111 3.917830 5.269902 15 C 6.774499 6.423570 5.765398 3.905824 5.297027 16 H 6.515568 7.105770 5.388107 4.829035 6.146754 17 H 6.446626 6.539305 5.433737 4.238240 5.542579 18 H 6.869245 6.653624 5.847520 4.227423 5.562002 19 H 7.809024 7.336716 6.803680 4.804505 6.186334 6 7 8 9 10 6 O 0.000000 7 C 5.365974 0.000000 8 H 4.766393 1.090218 0.000000 9 H 6.086684 1.090805 1.783471 0.000000 10 H 6.038765 1.090793 1.780657 1.777590 0.000000 11 C 2.543511 5.685186 5.560971 6.390977 6.273166 12 S 3.199026 7.402098 7.181666 8.097717 8.000593 13 S 4.171325 5.665510 5.877671 6.291107 6.142555 14 C 5.126601 7.466690 7.633596 8.113481 7.898274 15 C 4.802844 8.099263 8.105649 8.710038 8.666892 16 H 6.095473 7.949821 8.237680 8.510763 8.368187 17 H 5.379829 7.780754 7.923577 8.528806 8.090894 18 H 5.101595 8.204284 8.241242 8.694552 8.867225 19 H 5.561793 9.124288 9.106855 9.767394 9.655264 11 12 13 14 15 11 C 0.000000 12 S 1.771972 0.000000 13 S 1.768212 2.998877 0.000000 14 C 2.626153 2.697894 1.822929 0.000000 15 C 2.636537 1.820352 2.711503 1.517403 0.000000 16 H 3.562229 3.677875 2.379886 1.091683 2.166224 17 H 3.039243 3.002656 2.423218 1.090889 2.166261 18 H 3.045586 2.414522 3.012089 2.168488 1.090650 19 H 3.572824 2.382291 3.691850 2.170760 1.091312 16 17 18 19 16 H 0.000000 17 H 1.780517 0.000000 18 H 2.442482 3.070204 0.000000 19 H 2.637220 2.442163 1.781923 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2202205 0.4194657 0.3164573 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 836.5165949470 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 836.5079754976 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.41405001 A.U. after 9 cycles Convg = 0.7366D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15155148D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064714 -0.000047587 0.000148896 2 8 -0.000022613 -0.000035317 -0.000198153 3 7 0.000074308 -0.000059707 0.000255330 4 6 -0.000036539 0.000033246 -0.000017595 5 6 -0.000033303 -0.000005173 -0.000099328 6 8 -0.000000602 0.000020762 0.000016040 7 6 0.000049977 -0.000013491 0.000011668 8 1 0.000020468 -0.000015718 -0.000040687 9 1 0.000143107 0.000028825 -0.000025609 10 1 -0.000019408 -0.000036433 -0.000016475 11 6 -0.000042229 0.000041664 0.000025643 12 16 -0.000051042 0.000027676 0.000151993 13 16 -0.000016545 0.000040570 -0.000032888 14 6 -0.000009793 0.000039912 -0.000060134 15 6 -0.000035991 -0.000023521 0.000027518 16 1 -0.000008545 0.000002163 -0.000141497 17 1 0.000005340 0.000124980 -0.000062015 18 1 -0.000045897 -0.000111024 0.000018694 19 1 -0.000035405 -0.000011825 0.000038597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255330 RMS 0.000070868 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000681 Magnitude of corrector gradient = 0.0005380978 Magnitude of analytic gradient = 0.0005350388 Magnitude of difference = 0.0000193290 Angle between gradients (degrees)= 2.0381 Pt104 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09878 NET REACTION COORDINATE UP TO THIS POINT = 3.08697 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.888637 -1.306272 0.176584 2 8 0 2.550170 1.712008 -0.168789 3 7 0 1.770918 -1.549716 0.285905 4 6 0 0.048148 1.332476 -0.074408 5 6 0 1.373087 1.775249 -0.108572 6 8 0 0.432199 2.745641 0.006518 7 6 0 4.299902 -0.981656 0.044701 8 1 0 4.402214 0.102089 -0.016227 9 1 0 4.850295 -1.355251 0.909360 10 1 0 4.705217 -1.435791 -0.860567 11 6 0 -1.128762 0.737419 -0.052092 12 16 0 -2.602689 1.719458 0.006345 13 16 0 -1.370896 -1.013972 -0.067027 14 6 0 -3.159575 -0.890185 -0.395993 15 6 0 -3.697681 0.309102 0.362445 16 1 0 -3.610789 -1.818063 -0.039102 17 1 0 -3.335880 -0.791811 -1.468132 18 1 0 -3.717208 0.125157 1.437372 19 1 0 -4.697308 0.584119 0.021678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.056772 0.000000 3 N 1.149135 3.384203 0.000000 4 C 3.885147 2.532404 3.377099 0.000000 5 C 3.445863 1.180318 3.371835 1.397383 0.000000 6 O 4.741414 2.363246 4.507806 1.466656 1.356531 7 C 1.454111 3.219157 2.603197 4.842191 4.023713 8 H 2.076432 2.458695 3.121452 4.524945 3.461733 9 H 2.094628 3.982595 3.147869 5.590376 4.788235 10 H 2.095810 3.877038 3.152379 5.474454 4.688215 11 C 4.513142 3.807622 3.708554 1.318980 2.709157 12 S 6.272055 5.155839 5.467548 2.680151 3.977828 13 S 4.276494 4.776618 3.206646 2.742181 3.912917 14 C 6.089486 6.278871 5.020929 3.915753 5.266134 15 C 6.784066 6.425418 5.776386 3.907604 5.299446 16 H 6.523112 7.101805 5.398185 4.828557 6.144569 17 H 6.458666 6.527096 5.452563 4.231631 5.532863 18 H 6.875737 6.661672 5.852401 4.233321 5.569906 19 H 7.819471 7.337189 6.816231 4.805062 6.187523 6 7 8 9 10 6 O 0.000000 7 C 5.371530 0.000000 8 H 4.769685 1.090268 0.000000 9 H 6.095246 1.090937 1.783629 0.000000 10 H 6.041100 1.090884 1.780392 1.777688 0.000000 11 C 2.544207 5.695172 5.567461 6.407245 6.277881 12 S 3.203685 7.412371 7.189231 8.112721 8.007036 13 S 4.170282 5.671991 5.880218 6.306586 6.142214 14 C 5.126605 7.473043 7.636064 8.128853 7.897371 15 C 4.808255 8.107302 8.111383 8.725657 8.668858 16 H 6.097149 7.955227 8.239886 8.526648 8.365219 17 H 5.374623 7.786519 7.923710 8.543032 8.089690 18 H 5.111933 8.212103 8.248545 8.710484 8.868728 19 H 5.566350 9.132468 9.112358 9.782937 9.657425 11 12 13 14 15 11 C 0.000000 12 S 1.772082 0.000000 13 S 1.768113 2.999056 0.000000 14 C 2.625179 2.698561 1.822886 0.000000 15 C 2.637165 1.820692 2.710885 1.517588 0.000000 16 H 3.562459 3.678639 2.380013 1.091752 2.166476 17 H 3.035635 3.003019 2.423554 1.090982 2.166546 18 H 3.048511 2.414909 3.010982 2.168663 1.090727 19 H 3.572599 2.382574 3.691447 2.170862 1.091334 16 17 18 19 16 H 0.000000 17 H 1.780701 0.000000 18 H 2.442826 3.070536 0.000000 19 H 2.637175 2.442581 1.781973 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2188078 0.4183121 0.3158963 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 836.0189178780 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 836.0103102471 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.41409954 A.U. after 12 cycles Convg = 0.6649D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15225247D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 1.92D-10 1.67D-07 XBig12= 2.36D-01 1.78D-01. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 1.92D-10 1.67D-07 XBig12= 8.16D-02 9.96D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 1.92D-10 1.67D-07 XBig12= 3.80D-03 9.25D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 1.92D-10 1.67D-07 XBig12= 7.23D-05 1.05D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 1.92D-10 1.67D-07 XBig12= 7.29D-07 1.36D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 35 vectors produced by pass 5 Test12= 1.92D-10 1.67D-07 XBig12= 4.88D-09 1.02D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 6 Test12= 1.92D-10 1.67D-07 XBig12= 2.86D-11 7.19D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 310 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000135607 -0.000034977 0.000154204 2 8 -0.000218946 -0.000014445 -0.000179774 3 7 0.000302376 0.000006337 0.000205426 4 6 -0.000042565 0.000075932 -0.000012459 5 6 0.000050206 0.000007164 -0.000094834 6 8 0.000063697 -0.000067070 0.000003977 7 6 -0.000000994 -0.000033125 0.000033374 8 1 0.000001346 -0.000030412 -0.000036616 9 1 0.000062405 0.000044910 -0.000083863 10 1 -0.000066291 -0.000030248 0.000029766 11 6 -0.000026486 0.000022187 0.000030589 12 16 0.000009596 -0.000086898 0.000159345 13 16 -0.000003987 0.000053040 -0.000023640 14 6 -0.000016707 0.000056464 -0.000057936 15 6 0.000017263 -0.000032326 0.000033738 16 1 0.000013764 0.000051621 -0.000151903 17 1 0.000024999 0.000117154 0.000001958 18 1 -0.000021971 -0.000097395 -0.000044837 19 1 -0.000012100 -0.000007916 0.000033486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302376 RMS 0.000084860 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= -0.0001204816 Current lowest Hessian eigenvalue = 0.0000567188 Pt105 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.887820 -1.305468 0.176735 2 8 0 2.550191 1.712041 -0.169343 3 7 0 1.770217 -1.548904 0.286134 4 6 0 0.048434 1.332161 -0.074337 5 6 0 1.373206 1.775104 -0.108827 6 8 0 0.432298 2.745330 0.006459 7 6 0 4.299057 -0.981393 0.044717 8 1 0 4.401830 0.102260 -0.016407 9 1 0 4.849286 -1.355096 0.909301 10 1 0 4.704074 -1.435931 -0.860410 11 6 0 -1.128313 0.736908 -0.051803 12 16 0 -2.601969 1.719029 0.006853 13 16 0 -1.370558 -1.014378 -0.066776 14 6 0 -3.159125 -0.890166 -0.396049 15 6 0 -3.697152 0.308954 0.362485 16 1 0 -3.610611 -1.817965 -0.039529 17 1 0 -3.335175 -0.791475 -1.468120 18 1 0 -3.716826 0.124807 1.437289 19 1 0 -4.696683 0.584182 0.021629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.055998 0.000000 3 N 1.149028 3.383723 0.000000 4 C 3.883585 2.532217 3.375649 0.000000 5 C 3.444637 1.180226 3.370851 1.397286 0.000000 6 O 4.739994 2.363062 4.506516 1.466604 1.356443 7 C 1.453975 3.218531 2.602957 4.840920 4.022742 8 H 2.076350 2.458323 3.121420 4.524165 3.461143 9 H 2.094389 3.982040 3.147470 5.589013 4.787261 10 H 2.095584 3.876405 3.151959 5.473137 4.687249 11 C 4.511413 3.807373 3.706833 1.318926 2.709003 12 S 6.270105 5.155176 5.465655 2.679719 3.977253 13 S 4.275255 4.776625 3.205421 2.742232 3.912954 14 C 6.088193 6.278468 5.019732 3.915439 5.265755 15 C 6.782530 6.425013 5.774910 3.907324 5.299081 16 H 6.522194 7.101638 5.397384 4.828365 6.144377 17 H 6.457197 6.526250 5.451250 4.230989 5.532074 18 H 6.874302 6.661537 5.850992 4.233190 5.569773 19 H 7.817897 7.336601 6.814749 4.804666 6.186991 6 7 8 9 10 6 O 0.000000 7 C 5.370451 0.000000 8 H 4.769017 1.090231 0.000000 9 H 6.094128 1.090830 1.783547 0.000000 10 H 6.040072 1.090825 1.780372 1.777497 0.000000 11 C 2.544143 5.693700 5.566553 6.405614 6.276290 12 S 3.203135 7.410659 7.188023 8.110848 8.005260 13 S 4.170259 5.670807 5.879615 6.305178 6.140742 14 C 5.126126 7.471751 7.635252 8.127406 7.895783 15 C 4.807811 8.105882 8.110474 8.724085 8.667220 16 H 6.096793 7.954231 8.239357 8.525513 8.363838 17 H 5.373754 7.785001 7.922593 8.541381 8.087902 18 H 5.111717 8.210805 8.247807 8.709027 8.867180 19 H 5.565720 9.130985 9.111346 9.781323 9.655728 11 12 13 14 15 11 C 0.000000 12 S 1.771910 0.000000 13 S 1.768024 2.998885 0.000000 14 C 2.624894 2.698268 1.822861 0.000000 15 C 2.636990 1.820498 2.710814 1.517477 0.000000 16 H 3.562208 3.678292 2.379986 1.091676 2.166307 17 H 3.035152 3.002626 2.423463 1.090903 2.166353 18 H 3.048354 2.414662 3.010802 2.168485 1.090642 19 H 3.572391 2.382419 3.691384 2.170770 1.091327 16 17 18 19 16 H 0.000000 17 H 1.780567 0.000000 18 H 2.442669 3.070282 0.000000 19 H 2.636968 2.442434 1.781920 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2190388 0.4184767 0.3160080 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 836.1184147974 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 836.1098055180 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.41409998 A.U. after 9 cycles Convg = 0.8821D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15230934D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055043 -0.000022654 0.000137352 2 8 -0.000022058 -0.000019559 -0.000188962 3 7 0.000054460 -0.000038487 0.000235354 4 6 -0.000000637 0.000033600 -0.000015220 5 6 -0.000006039 0.000004776 -0.000094649 6 8 0.000019486 0.000009664 0.000014744 7 6 0.000020569 -0.000015939 0.000009112 8 1 0.000005162 -0.000009931 -0.000041156 9 1 0.000100465 0.000030806 -0.000025820 10 1 -0.000047826 -0.000034607 -0.000008119 11 6 -0.000018648 0.000035131 0.000027759 12 16 -0.000043427 0.000037339 0.000145482 13 16 -0.000007060 0.000008290 -0.000026997 14 6 -0.000016751 0.000017291 -0.000057884 15 6 -0.000042754 -0.000034987 0.000029185 16 1 -0.000003392 0.000004442 -0.000137914 17 1 0.000014809 0.000113676 -0.000055205 18 1 -0.000038920 -0.000110320 0.000016865 19 1 -0.000022482 -0.000008531 0.000036072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235354 RMS 0.000064113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000105 Magnitude of corrector gradient = 0.0004772013 Magnitude of analytic gradient = 0.0004840455 Magnitude of difference = 0.0000638105 Angle between gradients (degrees)= 7.5688 Pt105 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.887451 -1.305373 0.176747 2 8 0 2.550481 1.712296 -0.169521 3 7 0 1.769873 -1.548922 0.286147 4 6 0 0.048746 1.332115 -0.074316 5 6 0 1.373489 1.775237 -0.108902 6 8 0 0.432532 2.745343 0.006499 7 6 0 4.298654 -0.981293 0.044715 8 1 0 4.401424 0.102355 -0.016515 9 1 0 4.848819 -1.354922 0.909360 10 1 0 4.703630 -1.435947 -0.860364 11 6 0 -1.128028 0.736845 -0.051716 12 16 0 -2.601752 1.718974 0.007095 13 16 0 -1.370399 -1.014489 -0.066763 14 6 0 -3.158995 -0.890253 -0.396077 15 6 0 -3.697048 0.308844 0.362502 16 1 0 -3.610492 -1.818064 -0.039605 17 1 0 -3.335013 -0.791533 -1.468152 18 1 0 -3.716849 0.124605 1.437294 19 1 0 -4.696522 0.584183 0.021569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.056105 0.000000 3 N 1.149028 3.384158 0.000000 4 C 3.882992 2.532248 3.375290 0.000000 5 C 3.444392 1.180231 3.370937 1.397318 0.000000 6 O 4.739611 2.363023 4.506372 1.466642 1.356401 7 C 1.453944 3.218296 2.602926 4.840222 4.022269 8 H 2.076334 2.457908 3.121439 4.523434 3.460558 9 H 2.094311 3.981729 3.147370 5.588246 4.786718 10 H 2.095508 3.876177 3.151854 5.472475 4.686815 11 C 4.510757 3.807468 3.706307 1.318959 2.709080 12 S 6.269514 5.155263 5.465172 2.679818 3.977331 13 S 4.274716 4.776946 3.204913 2.742367 3.913217 14 C 6.087690 6.278751 5.019264 3.915616 5.265997 15 C 6.782023 6.425289 5.774456 3.907539 5.299328 16 H 6.521727 7.101965 5.396932 4.828545 6.144646 17 H 6.456686 6.526457 5.450786 4.231133 5.532257 18 H 6.873907 6.661984 5.850636 4.233526 5.570175 19 H 7.817362 7.336771 6.814279 4.804806 6.187137 6 7 8 9 10 6 O 0.000000 7 C 5.369933 0.000000 8 H 4.768440 1.090232 0.000000 9 H 6.093515 1.090821 1.783554 0.000000 10 H 6.039612 1.090818 1.780388 1.777516 0.000000 11 C 2.544170 5.692993 5.565847 6.404831 6.275601 12 S 3.203172 7.410024 7.187383 8.110112 8.004662 13 S 4.170404 5.670246 5.879099 6.304552 6.140135 14 C 5.126275 7.471219 7.634741 8.126818 7.895202 15 C 4.807983 8.105349 8.109965 8.723475 8.666665 16 H 6.096954 7.953734 8.238892 8.524962 8.363270 17 H 5.373871 7.784449 7.922042 8.540789 8.087302 18 H 5.112025 8.210393 8.247448 8.708523 8.866736 19 H 5.565792 9.130413 9.110775 9.780687 9.655133 11 12 13 14 15 11 C 0.000000 12 S 1.771975 0.000000 13 S 1.768090 2.998917 0.000000 14 C 2.625045 2.698357 1.822898 0.000000 15 C 2.637162 1.820564 2.710863 1.517491 0.000000 16 H 3.562350 3.678365 2.380018 1.091675 2.166315 17 H 3.035295 3.002777 2.423492 1.090905 2.166378 18 H 3.048603 2.414730 3.010905 2.168499 1.090649 19 H 3.572510 2.382441 3.691429 2.170801 1.091327 16 17 18 19 16 H 0.000000 17 H 1.780562 0.000000 18 H 2.442643 3.070298 0.000000 19 H 2.637042 2.442452 1.781923 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2189270 0.4185280 0.3160307 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 836.1211818166 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 836.1125720276 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.41409996 A.U. after 9 cycles Convg = 0.9265D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15231305D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034413 -0.000029695 0.000138374 2 8 -0.000027490 -0.000024194 -0.000188965 3 7 0.000056624 -0.000033387 0.000236616 4 6 -0.000024877 0.000024647 -0.000014378 5 6 -0.000013693 -0.000003687 -0.000094278 6 8 0.000008710 0.000009744 0.000015420 7 6 0.000026780 -0.000010291 0.000008114 8 1 0.000007264 -0.000012633 -0.000041846 9 1 0.000110048 0.000029416 -0.000023907 10 1 -0.000039444 -0.000034639 -0.000009935 11 6 -0.000026332 0.000031465 0.000026542 12 16 -0.000032154 0.000013213 0.000147693 13 16 -0.000009215 0.000030103 -0.000028440 14 6 -0.000003347 0.000034391 -0.000056872 15 6 -0.000022922 -0.000025729 0.000028273 16 1 -0.000001407 0.000003499 -0.000136132 17 1 0.000015676 0.000115363 -0.000053176 18 1 -0.000036313 -0.000107414 0.000012046 19 1 -0.000022321 -0.000010171 0.000034852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236616 RMS 0.000063815 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000202 Magnitude of corrector gradient = 0.0004785077 Magnitude of analytic gradient = 0.0004817951 Magnitude of difference = 0.0000148837 Angle between gradients (degrees)= 1.7323 Pt105 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.887866 -1.305654 0.176670 2 8 0 2.550321 1.712155 -0.169249 3 7 0 1.770307 -1.549297 0.286023 4 6 0 0.048529 1.332274 -0.074316 5 6 0 1.373337 1.775216 -0.108757 6 8 0 0.432473 2.745435 0.006544 7 6 0 4.299032 -0.981382 0.044691 8 1 0 4.401643 0.102286 -0.016443 9 1 0 4.849256 -1.354997 0.909306 10 1 0 4.704114 -1.435886 -0.860412 11 6 0 -1.128261 0.737036 -0.051823 12 16 0 -2.602038 1.719075 0.006824 13 16 0 -1.370538 -1.014313 -0.066835 14 6 0 -3.159174 -0.890222 -0.396014 15 6 0 -3.697246 0.308936 0.362450 16 1 0 -3.610573 -1.818009 -0.039380 17 1 0 -3.335303 -0.791659 -1.468080 18 1 0 -3.716987 0.124827 1.437258 19 1 0 -4.696757 0.584178 0.021543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.056267 0.000000 3 N 1.149025 3.384193 0.000000 4 C 3.883747 2.532249 3.376065 0.000000 5 C 3.444855 1.180223 3.371324 1.397319 0.000000 6 O 4.740171 2.363017 4.506953 1.466620 1.356409 7 C 1.453947 3.218525 2.602925 4.840862 4.022694 8 H 2.076321 2.458134 3.121401 4.523917 3.460903 9 H 2.094335 3.981935 3.147405 5.588910 4.787139 10 H 2.095533 3.876428 3.151889 5.473128 4.687242 11 C 4.511548 3.807441 3.707176 1.318957 2.709069 12 S 6.270317 5.155371 5.466040 2.679870 3.977451 13 S 4.275299 4.776741 3.205562 2.742313 3.913066 14 C 6.088288 6.278704 5.019894 3.915653 5.265999 15 C 6.782707 6.425248 5.775206 3.907533 5.299323 16 H 6.522185 7.101799 5.397404 4.828513 6.144547 17 H 6.457338 6.526608 5.451435 4.231310 5.532441 18 H 6.874550 6.661803 5.851361 4.233425 5.570040 19 H 7.818058 7.336816 6.815026 4.804850 6.187213 6 7 8 9 10 6 O 0.000000 7 C 5.370372 0.000000 8 H 4.768760 1.090230 0.000000 9 H 6.093972 1.090822 1.783548 0.000000 10 H 6.040031 1.090815 1.780378 1.777501 0.000000 11 C 2.544202 5.693661 5.566327 6.405550 6.276305 12 S 3.203384 7.410712 7.187913 8.110867 8.005356 13 S 4.170364 5.670763 5.879406 6.305137 6.140757 14 C 5.126401 7.471772 7.635123 8.127412 7.895867 15 C 4.808095 8.105945 8.110380 8.724128 8.667332 16 H 6.096996 7.954173 8.239155 8.525438 8.363859 17 H 5.374168 7.785084 7.922545 8.541446 8.088047 18 H 5.112000 8.210937 8.247782 8.709140 8.867359 19 H 5.565992 9.131032 9.111232 9.781354 9.655821 11 12 13 14 15 11 C 0.000000 12 S 1.771964 0.000000 13 S 1.768091 2.998904 0.000000 14 C 2.625080 2.698353 1.822903 0.000000 15 C 2.637153 1.820560 2.710875 1.517488 0.000000 16 H 3.562343 3.678348 2.380008 1.091668 2.166305 17 H 3.035412 3.002799 2.423502 1.090899 2.166368 18 H 3.048551 2.414721 3.010939 2.168494 1.090641 19 H 3.572522 2.382448 3.691438 2.170800 1.091329 16 17 18 19 16 H 0.000000 17 H 1.780549 0.000000 18 H 2.442621 3.070280 0.000000 19 H 2.637046 2.442430 1.781909 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2189068 0.4184608 0.3159892 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 274 basis functions, 468 primitive gaussians, 286 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 836.0961773320 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 836.0875683230 Hartrees. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T NBF= 274 NBsUse= 274 1.00D-06 NBFU= 274 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -1272.41409979 A.U. after 9 cycles Convg = 0.7728D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 274 NOA= 52 NOB= 52 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.15229479D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043695 -0.000026015 0.000136773 2 8 -0.000014773 -0.000026233 -0.000189463 3 7 0.000044945 -0.000038596 0.000236483 4 6 -0.000023679 0.000025190 -0.000014409 5 6 -0.000022330 -0.000003442 -0.000094197 6 8 0.000004149 0.000012706 0.000015083 7 6 0.000027101 -0.000008916 0.000010387 8 1 0.000008111 -0.000010435 -0.000041630 9 1 0.000107096 0.000029868 -0.000023370 10 1 -0.000041752 -0.000036115 -0.000012436 11 6 -0.000025973 0.000027867 0.000027836 12 16 -0.000031831 0.000019160 0.000147393 13 16 -0.000008459 0.000027893 -0.000027122 14 6 -0.000000418 0.000034405 -0.000056095 15 6 -0.000023046 -0.000025101 0.000026194 16 1 -0.000003599 -0.000000006 -0.000134827 17 1 0.000016887 0.000115987 -0.000057567 18 1 -0.000035531 -0.000108451 0.000016991 19 1 -0.000020593 -0.000009767 0.000033974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236483 RMS 0.000063658 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000308 Magnitude of corrector gradient = 0.0004809925 Magnitude of analytic gradient = 0.0004806089 Magnitude of difference = 0.0000145248 Angle between gradients (degrees)= 1.7303 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000359166 Current lowest Hessian eigenvalue = 0.0000072940 Pt105 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09936 NET REACTION COORDINATE UP TO THIS POINT = 3.18633 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 4 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -1272.388173 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02593 -3.18633 2 -0.02588 -3.08697 3 -0.02582 -2.98819 4 -0.02575 -2.88890 5 -0.02567 -2.78903 6 -0.02558 -2.68917 7 -0.02546 -2.58929 8 -0.02533 -2.48939 9 -0.02516 -2.38946 10 -0.02496 -2.28951 11 -0.02473 -2.18957 12 -0.02446 -2.08961 13 -0.02414 -1.98965 14 -0.02378 -1.88969 15 -0.02336 -1.78972 16 -0.02287 -1.68976 17 -0.02232 -1.58978 18 -0.02170 -1.48981 19 -0.02099 -1.38984 20 -0.02020 -1.28990 21 -0.01931 -1.18997 22 -0.01831 -1.09059 23 -0.01719 -0.99293 24 -0.01585 -0.89713 25 -0.01409 -0.79919 26 -0.01190 -0.69959 27 -0.00948 -0.59963 28 -0.00704 -0.49966 29 -0.00477 -0.39969 30 -0.00282 -0.29975 31 -0.00131 -0.19983 32 -0.00033 -0.09988 33 0.00000 0.00000 34 -0.00038 0.09981 35 -0.00161 0.19975 36 -0.00374 0.29969 37 -0.00679 0.39966 38 -0.01071 0.49962 39 -0.01538 0.59959 40 -0.02058 0.69955 41 -0.02590 0.79950 42 -0.03077 0.89937 43 -0.03463 0.99785 44 -0.03728 1.09027 45 -0.03930 1.18506 46 -0.04094 1.28279 47 -0.04235 1.38151 48 -0.04365 1.48037 49 -0.04500 1.57940 50 -0.04653 1.67895 51 -0.04839 1.77871 52 -0.05068 1.87856 53 -0.05350 1.97844 54 -0.05696 2.07839 55 -0.06109 2.17832 56 -0.06596 2.27826 57 -0.07154 2.37820 58 -0.07778 2.47815 59 -0.08457 2.57810 60 -0.09169 2.67805 61 -0.09888 2.77796 62 -0.10576 2.87781 63 -0.11182 2.97727 64 -0.11660 3.07550 65 -0.12001 3.17139 66 -0.12250 3.26757 67 -0.12433 3.36529 68 -0.12558 3.46297 69 -0.12632 3.55714 70 -0.12670 3.64498 71 -0.12688 3.72440 72 -0.12694 3.78216 73 -0.12695 3.82132 74 -0.12697 3.86679 75 -0.12698 3.93173 76 -0.12700 4.02619 77 -0.12703 4.12586 78 -0.12707 4.22579 79 -0.12711 4.32573 80 -0.12717 4.42565 81 -0.12723 4.52557 82 -0.12730 4.62551 83 -0.12737 4.72544 84 -0.12745 4.82537 85 -0.12754 4.92529 86 -0.12762 5.02522 87 -0.12772 5.12515 88 -0.12781 5.22507 89 -0.12790 5.32498 90 -0.12799 5.42491 91 -0.12809 5.52484 92 -0.12818 5.62476 93 -0.12827 5.72466 94 -0.12835 5.82459 95 -0.12843 5.92451 96 -0.12851 6.02443 97 -0.12858 6.12432 98 -0.12865 6.22424 99 -0.12871 6.32416 100 -0.12877 6.42406 101 -0.12881 6.52391 102 -0.12886 6.62382 103 -0.12889 6.72369 104 -0.12892 6.82345 105 -0.12894 6.92307 106 -0.12895 6.97305 -------------------------------------------------------------------------- Total number of points: 105 Total number of gradient calculations: 314 Total number of Hessian calculations: 27 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.887866 -1.305654 0.176670 2 8 0 2.550321 1.712155 -0.169249 3 7 0 1.770307 -1.549297 0.286023 4 6 0 0.048529 1.332274 -0.074316 5 6 0 1.373337 1.775216 -0.108757 6 8 0 0.432473 2.745435 0.006544 7 6 0 4.299032 -0.981382 0.044691 8 1 0 4.401643 0.102286 -0.016443 9 1 0 4.849256 -1.354997 0.909306 10 1 0 4.704114 -1.435886 -0.860412 11 6 0 -1.128261 0.737036 -0.051823 12 16 0 -2.602038 1.719075 0.006824 13 16 0 -1.370538 -1.014313 -0.066835 14 6 0 -3.159174 -0.890222 -0.396014 15 6 0 -3.697246 0.308936 0.362450 16 1 0 -3.610573 -1.818009 -0.039380 17 1 0 -3.335303 -0.791659 -1.468080 18 1 0 -3.716987 0.124827 1.437258 19 1 0 -4.696757 0.584178 0.021543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.056267 0.000000 3 N 1.149025 3.384193 0.000000 4 C 3.883747 2.532249 3.376065 0.000000 5 C 3.444855 1.180223 3.371324 1.397319 0.000000 6 O 4.740171 2.363017 4.506953 1.466620 1.356409 7 C 1.453947 3.218525 2.602925 4.840862 4.022694 8 H 2.076321 2.458134 3.121401 4.523917 3.460903 9 H 2.094335 3.981935 3.147405 5.588910 4.787139 10 H 2.095533 3.876428 3.151889 5.473128 4.687242 11 C 4.511548 3.807441 3.707176 1.318957 2.709069 12 S 6.270317 5.155371 5.466040 2.679870 3.977451 13 S 4.275299 4.776741 3.205562 2.742313 3.913066 14 C 6.088288 6.278704 5.019894 3.915653 5.265999 15 C 6.782707 6.425248 5.775206 3.907533 5.299323 16 H 6.522185 7.101799 5.397404 4.828513 6.144547 17 H 6.457338 6.526608 5.451435 4.231310 5.532441 18 H 6.874550 6.661803 5.851361 4.233425 5.570040 19 H 7.818058 7.336816 6.815026 4.804850 6.187213 6 7 8 9 10 6 O 0.000000 7 C 5.370372 0.000000 8 H 4.768760 1.090230 0.000000 9 H 6.093972 1.090822 1.783548 0.000000 10 H 6.040031 1.090815 1.780378 1.777501 0.000000 11 C 2.544202 5.693661 5.566327 6.405550 6.276305 12 S 3.203384 7.410712 7.187913 8.110867 8.005356 13 S 4.170364 5.670763 5.879406 6.305137 6.140757 14 C 5.126401 7.471772 7.635123 8.127412 7.895867 15 C 4.808095 8.105945 8.110380 8.724128 8.667332 16 H 6.096996 7.954173 8.239155 8.525438 8.363859 17 H 5.374168 7.785084 7.922545 8.541446 8.088047 18 H 5.112000 8.210937 8.247782 8.709140 8.867359 19 H 5.565992 9.131032 9.111232 9.781354 9.655821 11 12 13 14 15 11 C 0.000000 12 S 1.771964 0.000000 13 S 1.768091 2.998904 0.000000 14 C 2.625080 2.698353 1.822903 0.000000 15 C 2.637153 1.820560 2.710875 1.517488 0.000000 16 H 3.562343 3.678348 2.380008 1.091668 2.166305 17 H 3.035412 3.002799 2.423502 1.090899 2.166368 18 H 3.048551 2.414721 3.010939 2.168494 1.090641 19 H 3.572522 2.382448 3.691438 2.170800 1.091329 16 17 18 19 16 H 0.000000 17 H 1.780549 0.000000 18 H 2.442621 3.070280 0.000000 19 H 2.637046 2.442430 1.781909 0.000000 Symmetry turned off by external request. Stoichiometry C7H7NO2S2 Framework group C1[X(C7H7NO2S2)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2189068 0.4184608 0.3159892 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04379 -89.03956 -19.30904 -19.26612 -14.42284 Alpha occ. eigenvalues -- -10.44800 -10.37083 -10.36710 -10.34286 -10.33961 Alpha occ. eigenvalues -- -10.32273 -10.32158 -8.08434 -8.07968 -6.03382 Alpha occ. eigenvalues -- -6.02974 -6.02924 -6.02512 -6.02314 -6.01827 Alpha occ. eigenvalues -- -1.25385 -1.17345 -1.00856 -0.99004 -0.89740 Alpha occ. eigenvalues -- -0.86951 -0.86482 -0.79033 -0.73656 -0.71277 Alpha occ. eigenvalues -- -0.62683 -0.59600 -0.59342 -0.58507 -0.58458 Alpha occ. eigenvalues -- -0.56785 -0.54585 -0.54465 -0.52411 -0.51844 Alpha occ. eigenvalues -- -0.50058 -0.46981 -0.46113 -0.45311 -0.44079 Alpha occ. eigenvalues -- -0.42405 -0.41361 -0.41131 -0.40195 -0.37852 Alpha occ. eigenvalues -- -0.33361 -0.29370 Alpha virt. eigenvalues -- 0.02192 0.05658 0.08273 0.10564 0.11365 Alpha virt. eigenvalues -- 0.11394 0.12105 0.12553 0.13532 0.13797 Alpha virt. eigenvalues -- 0.15452 0.17705 0.18912 0.19392 0.21113 Alpha virt. eigenvalues -- 0.22624 0.24479 0.25078 0.25939 0.26508 Alpha virt. eigenvalues -- 0.27451 0.28682 0.29416 0.30845 0.32309 Alpha virt. eigenvalues -- 0.33791 0.35973 0.36354 0.37712 0.38682 Alpha virt. eigenvalues -- 0.39958 0.40541 0.41269 0.45326 0.46307 Alpha virt. eigenvalues -- 0.46680 0.48877 0.50919 0.53242 0.53639 Alpha virt. eigenvalues -- 0.55580 0.56030 0.57182 0.60455 0.61286 Alpha virt. eigenvalues -- 0.62330 0.63521 0.63597 0.64712 0.65008 Alpha virt. eigenvalues -- 0.65445 0.66133 0.68912 0.70279 0.70404 Alpha virt. eigenvalues -- 0.73163 0.74018 0.75149 0.75861 0.77282 Alpha virt. eigenvalues -- 0.81403 0.82484 0.84149 0.86059 0.88189 Alpha virt. eigenvalues -- 0.88983 0.90608 0.90978 0.91620 0.93527 Alpha virt. eigenvalues -- 0.94159 0.96802 0.97694 0.98721 1.00403 Alpha virt. eigenvalues -- 1.02358 1.03617 1.04691 1.07092 1.08121 Alpha virt. eigenvalues -- 1.09325 1.10515 1.11231 1.14687 1.17291 Alpha virt. eigenvalues -- 1.18321 1.19072 1.22063 1.27682 1.28622 Alpha virt. eigenvalues -- 1.29186 1.33133 1.33783 1.35350 1.38820 Alpha virt. eigenvalues -- 1.40710 1.46320 1.48743 1.50788 1.52915 Alpha virt. eigenvalues -- 1.53896 1.56099 1.56392 1.57587 1.58137 Alpha virt. eigenvalues -- 1.58831 1.60104 1.61030 1.61732 1.64889 Alpha virt. eigenvalues -- 1.65497 1.65980 1.69983 1.71972 1.72584 Alpha virt. eigenvalues -- 1.74776 1.75818 1.76224 1.80082 1.84145 Alpha virt. eigenvalues -- 1.85459 1.87748 1.91045 1.91464 1.92823 Alpha virt. eigenvalues -- 1.94478 1.99879 2.00218 2.02459 2.04453 Alpha virt. eigenvalues -- 2.05186 2.09657 2.16752 2.17294 2.18008 Alpha virt. eigenvalues -- 2.18968 2.21459 2.25065 2.25314 2.27640 Alpha virt. eigenvalues -- 2.30264 2.32428 2.38110 2.47850 2.48450 Alpha virt. eigenvalues -- 2.50929 2.51246 2.52950 2.55142 2.57252 Alpha virt. eigenvalues -- 2.57885 2.59532 2.65499 2.66747 2.68465 Alpha virt. eigenvalues -- 2.75116 2.75320 2.77467 2.77764 2.79605 Alpha virt. eigenvalues -- 2.84370 2.85852 2.87079 2.89957 2.93572 Alpha virt. eigenvalues -- 2.94437 2.95722 2.96435 2.98815 3.00743 Alpha virt. eigenvalues -- 3.05165 3.09207 3.10180 3.13247 3.20306 Alpha virt. eigenvalues -- 3.21304 3.21808 3.24309 3.32123 3.32933 Alpha virt. eigenvalues -- 3.40175 3.53413 3.53990 3.72924 3.75201 Alpha virt. eigenvalues -- 3.80474 3.86448 3.86775 3.88885 3.92700 Alpha virt. eigenvalues -- 3.96184 4.03092 4.07099 4.09312 4.16307 Alpha virt. eigenvalues -- 4.65830 4.89158 5.03038 5.14867 5.34453 Alpha virt. eigenvalues -- 5.49694 5.83050 7.83164 7.91640 17.36062 Alpha virt. eigenvalues -- 17.37351 17.46211 17.49042 17.56932 17.58549 Alpha virt. eigenvalues -- 23.43557 23.91856 23.92761 23.97821 24.03718 Alpha virt. eigenvalues -- 24.46169 24.70654 35.98283 49.95249 50.11531 Alpha virt. eigenvalues -- 189.02987 189.12694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.792462 0.003147 0.985042 -0.002224 0.002069 0.000090 2 O 0.003147 7.696492 -0.003108 -0.078541 0.714695 -0.037610 3 N 0.985042 -0.003108 6.345769 0.004387 0.000674 0.000015 4 C -0.002224 -0.078541 0.004387 5.392723 0.055733 0.061029 5 C 0.002069 0.714695 0.000674 0.055733 4.745590 0.274932 6 O 0.000090 -0.037610 0.000015 0.061029 0.274932 8.009486 7 C 0.243434 -0.004143 -0.059795 -0.000274 0.000040 -0.000004 8 H -0.030366 0.014794 -0.001229 0.000558 -0.001446 0.000046 9 H -0.032145 0.000143 -0.000675 -0.000018 0.000033 0.000001 10 H -0.031633 0.000083 -0.000676 -0.000014 0.000026 0.000000 11 C 0.000212 -0.001933 -0.003962 0.553696 -0.189838 -0.066507 12 S -0.000023 -0.000140 0.000010 -0.091429 -0.001280 0.010103 13 S -0.000613 0.000067 0.023787 -0.070648 -0.001584 0.002522 14 C 0.000012 0.000000 0.000244 0.011410 0.000177 -0.000031 15 C -0.000001 0.000000 -0.000004 0.006966 0.000000 0.000046 16 H 0.000000 0.000000 0.000018 -0.000339 -0.000007 0.000001 17 H 0.000001 0.000000 0.000019 -0.000124 -0.000034 -0.000009 18 H 0.000000 0.000000 0.000002 -0.000671 -0.000045 -0.000008 19 H 0.000000 0.000000 0.000000 -0.000236 -0.000001 -0.000001 7 8 9 10 11 12 1 C 0.243434 -0.030366 -0.032145 -0.031633 0.000212 -0.000023 2 O -0.004143 0.014794 0.000143 0.000083 -0.001933 -0.000140 3 N -0.059795 -0.001229 -0.000675 -0.000676 -0.003962 0.000010 4 C -0.000274 0.000558 -0.000018 -0.000014 0.553696 -0.091429 5 C 0.000040 -0.001446 0.000033 0.000026 -0.189838 -0.001280 6 O -0.000004 0.000046 0.000001 0.000000 -0.066507 0.010103 7 C 4.893906 0.399814 0.401395 0.401648 -0.000032 -0.000001 8 H 0.399814 0.461205 -0.016001 -0.015653 0.000044 -0.000001 9 H 0.401395 -0.016001 0.504804 -0.019507 0.000000 0.000000 10 H 0.401648 -0.015653 -0.019507 0.503186 0.000001 0.000000 11 C -0.000032 0.000044 0.000000 0.000001 5.824942 0.229637 12 S -0.000001 -0.000001 0.000000 0.000000 0.229637 15.593697 13 S 0.000534 -0.000036 -0.000009 -0.000016 0.215187 -0.066591 14 C 0.000000 0.000000 0.000000 0.000000 -0.047011 -0.076009 15 C 0.000000 0.000000 0.000000 0.000000 -0.055109 0.275851 16 H 0.000000 0.000000 0.000000 0.000000 0.003290 0.009000 17 H 0.000000 0.000000 0.000000 0.000000 -0.002953 -0.000007 18 H 0.000000 0.000000 0.000000 0.000000 -0.002735 -0.055583 19 H 0.000000 0.000000 0.000000 0.000000 0.003820 -0.044012 13 14 15 16 17 18 1 C -0.000613 0.000012 -0.000001 0.000000 0.000001 0.000000 2 O 0.000067 0.000000 0.000000 0.000000 0.000000 0.000000 3 N 0.023787 0.000244 -0.000004 0.000018 0.000019 0.000002 4 C -0.070648 0.011410 0.006966 -0.000339 -0.000124 -0.000671 5 C -0.001584 0.000177 0.000000 -0.000007 -0.000034 -0.000045 6 O 0.002522 -0.000031 0.000046 0.000001 -0.000009 -0.000008 7 C 0.000534 0.000000 0.000000 0.000000 0.000000 0.000000 8 H -0.000036 0.000000 0.000000 0.000000 0.000000 0.000000 9 H -0.000009 0.000000 0.000000 0.000000 0.000000 0.000000 10 H -0.000016 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.215187 -0.047011 -0.055109 0.003290 -0.002953 -0.002735 12 S -0.066591 -0.076009 0.275851 0.009000 -0.000007 -0.055583 13 S 15.539499 0.235883 -0.070638 -0.042754 -0.049492 0.002293 14 C 0.235883 5.291475 0.255378 0.397846 0.385893 -0.042555 15 C -0.070638 0.255378 5.242916 -0.013639 -0.045331 0.389158 16 H -0.042754 0.397846 -0.013639 0.509221 -0.030008 -0.002593 17 H -0.049492 0.385893 -0.045331 -0.030008 0.548572 0.006078 18 H 0.002293 -0.042555 0.389158 -0.002593 0.006078 0.541837 19 H 0.008036 -0.013672 0.396769 -0.005106 -0.001904 -0.028445 19 1 C 0.000000 2 O 0.000000 3 N 0.000000 4 C -0.000236 5 C -0.000001 6 O -0.000001 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.003820 12 S -0.044012 13 S 0.008036 14 C -0.013672 15 C 0.396769 16 H -0.005106 17 H -0.001904 18 H -0.028445 19 H 0.508132 Mulliken atomic charges: 1 1 C 0.070538 2 O -0.303947 3 N -0.290518 4 C 0.158014 5 C 0.400269 6 O -0.254100 7 C -0.276521 8 H 0.188271 9 H 0.161979 10 H 0.162555 11 C -0.460749 12 S 0.216778 13 S 0.274575 14 C -0.399040 15 C -0.382360 16 H 0.175069 17 H 0.189299 18 H 0.193267 19 H 0.176620 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070538 2 O -0.303947 3 N -0.290518 4 C 0.158014 5 C 0.400269 6 O -0.254100 7 C 0.236285 11 C -0.460749 12 S 0.216778 13 S 0.274575 14 C -0.034672 15 C -0.012473 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.274558 2 O 0.487312 3 N -1.548008 4 C -0.214732 5 C -0.508204 6 O 0.067199 7 C -1.316480 8 H 0.237645 9 H 0.734109 10 H 0.643018 11 C -0.109861 12 S 0.113924 13 S 0.105159 14 C -0.955851 15 C -1.244428 16 H 0.623197 17 H 0.401503 18 H 0.354784 19 H 0.855157 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.274558 2 O 0.487312 3 N -1.548008 4 C -0.214732 5 C -0.508204 6 O 0.067199 7 C 0.298293 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.109861 12 S 0.113924 13 S 0.105159 14 C 0.068849 15 C -0.034487 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3369.4564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3466 Y= -2.1035 Z= -0.2510 Tot= 2.5102 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.6645 YY= -92.0718 ZZ= -83.3244 XY= -2.0072 XZ= -0.1058 YZ= 0.9325 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 23.3557 YY= -16.0515 ZZ= -7.3041 XY= -2.0072 XZ= -0.1058 YZ= 0.9325 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 79.4121 YYY= -101.1565 ZZZ= 0.8463 XYY= 19.6507 XXY= -68.8288 XXZ= 4.4872 XZZ= 27.7611 YZZ= -27.4722 YYZ= -1.9111 XYZ= -0.0288 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2562.4342 YYYY= -1193.8675 ZZZZ= -128.8966 XXXY= 38.2529 XXXZ= -7.6003 YYYX= 175.7929 YYYZ= 6.2510 ZZZX= -13.8032 ZZZY= 9.3854 XXYY= -710.2499 XXZZ= -539.2737 YYZZ= -213.5463 XXYZ= 10.0874 YYXZ= -4.1723 ZZXY= 56.9970 N-N= 8.360875683230D+02 E-N=-4.678819530245D+03 KE= 1.269835457910D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 184.190 18.571 136.389 -3.436 -0.671 82.243 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043695 -0.000026015 0.000136773 2 8 -0.000014773 -0.000026233 -0.000189463 3 7 0.000044945 -0.000038596 0.000236483 4 6 -0.000023679 0.000025190 -0.000014409 5 6 -0.000022330 -0.000003442 -0.000094197 6 8 0.000004149 0.000012706 0.000015083 7 6 0.000027101 -0.000008916 0.000010387 8 1 0.000008111 -0.000010435 -0.000041630 9 1 0.000107096 0.000029868 -0.000023370 10 1 -0.000041752 -0.000036115 -0.000012436 11 6 -0.000025973 0.000027867 0.000027836 12 16 -0.000031831 0.000019160 0.000147393 13 16 -0.000008459 0.000027893 -0.000027122 14 6 -0.000000418 0.000034405 -0.000056095 15 6 -0.000023046 -0.000025101 0.000026194 16 1 -0.000003599 -0.000000006 -0.000134827 17 1 0.000016887 0.000115987 -0.000057567 18 1 -0.000035531 -0.000108451 0.000016991 19 1 -0.000020593 -0.000009767 0.000033974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236483 RMS 0.000063658 This type of calculation cannot be archived. It takes a long time to grow an old friend. -- John Leonard Job cpu time: 3 days 6 hours 49 minutes 53.8 seconds. File lengths (MBytes): RWF= 184 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 14 02:26:52 2012.