Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5492. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-Nov-2017 ****************************************** %chk=H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.60494 0.09259 0. C -0.71295 -0.93086 -0.17215 C -0.98636 -2.26455 0.35625 C -2.15439 -2.54948 1.02197 H 0.6346 0.24202 -1.42565 H -1.53346 1.02027 -0.5548 C 0.46016 -0.75613 -1.02292 C -0.04856 -3.33159 0.01683 H -2.72084 -1.79915 1.56103 C 1.0392 -3.10095 -0.75584 C 1.30257 -1.78104 -1.29154 H -0.26169 -4.32341 0.41444 H 1.74293 -3.89646 -1.00135 H 2.18556 -1.65116 -1.91348 S -3.54126 -2.20887 -0.81389 O -3.29368 -3.31198 -1.68276 O -3.24268 -0.7972 -0.97452 H -2.36237 0.11282 0.77594 H -2.38636 -3.55587 1.34694 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.604938 0.092593 0.000000 2 6 0 -0.712950 -0.930857 -0.172153 3 6 0 -0.986361 -2.264547 0.356245 4 6 0 -2.154388 -2.549478 1.021974 5 1 0 0.634601 0.242016 -1.425651 6 1 0 -1.533464 1.020271 -0.554803 7 6 0 0.460162 -0.756126 -1.022918 8 6 0 -0.048559 -3.331588 0.016834 9 1 0 -2.720841 -1.799146 1.561026 10 6 0 1.039201 -3.100948 -0.755844 11 6 0 1.302568 -1.781035 -1.291543 12 1 0 -0.261691 -4.323412 0.414435 13 1 0 1.742930 -3.896459 -1.001348 14 1 0 2.185561 -1.651159 -1.913480 15 16 0 -3.541264 -2.208867 -0.813893 16 8 0 -3.293679 -3.311979 -1.682761 17 8 0 -3.242677 -0.797195 -0.974520 18 1 0 -2.362372 0.112823 0.775940 19 1 0 -2.386357 -3.555871 1.346940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368477 0.000000 3 C 2.462855 1.460372 0.000000 4 C 2.885631 2.474594 1.374288 0.000000 5 H 2.659012 2.182380 3.476425 4.643465 0.000000 6 H 1.083283 2.150945 3.452443 3.951567 2.462633 7 C 2.455875 1.459631 2.503968 3.772740 1.090372 8 C 3.761331 2.498127 1.460565 2.460999 3.913836 9 H 2.694572 2.790961 2.162525 1.083718 4.934123 10 C 4.214437 2.849565 2.457480 3.696453 3.433329 11 C 3.692175 2.457265 2.861501 4.230060 2.134690 12 H 4.634347 3.472341 2.183451 2.664254 5.003238 13 H 5.303155 3.938744 3.457633 4.593177 4.305276 14 H 4.590203 3.457227 3.948289 5.315922 2.495509 15 S 3.115846 3.169306 2.810668 2.325908 4.880463 16 O 4.156277 3.822544 3.252441 3.032323 5.303619 17 O 2.103236 2.657288 3.002502 2.870689 4.039401 18 H 1.084527 2.169963 2.778748 2.681723 3.720960 19 H 3.966882 3.463904 2.146854 1.082700 5.589042 6 7 8 9 10 6 H 0.000000 7 C 2.710952 0.000000 8 C 4.633615 2.823630 0.000000 9 H 3.719638 4.228881 3.445867 0.000000 10 C 4.862455 2.429980 1.354049 4.604399 0.000000 11 C 4.053786 1.353605 2.437542 4.932068 1.448622 12 H 5.577793 3.913130 1.089599 3.705942 2.134547 13 H 5.925234 3.392293 2.136634 5.557853 1.090112 14 H 4.776368 2.138033 3.397241 6.013890 2.180860 15 S 3.811262 4.262107 3.761595 2.545821 4.666887 16 O 4.810305 4.589019 3.663306 3.624770 4.435939 17 O 2.529971 3.703383 4.196227 2.775826 4.867194 18 H 1.811471 3.457985 4.218286 2.097733 4.923960 19 H 5.028432 4.643002 2.699034 1.801054 4.045133 11 12 13 14 15 11 C 0.000000 12 H 3.438161 0.000000 13 H 2.180172 2.491031 0.000000 14 H 1.087819 4.306874 2.463591 0.000000 15 S 4.886092 4.090928 5.550298 5.858042 0.000000 16 O 4.860281 3.822850 5.115992 5.730063 1.425863 17 O 4.661298 4.821792 5.870471 5.574645 1.451817 18 H 4.614431 4.921761 6.007212 5.570306 3.050836 19 H 4.870298 2.443950 4.762506 5.929646 2.795967 16 17 18 19 16 O 0.000000 17 O 2.613110 0.000000 18 H 4.317616 2.160366 0.000000 19 H 3.172035 3.705773 3.712941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6573318 0.8108170 0.6889007 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0612561926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540821425454E-02 A.U. after 22 cycles NFock= 21 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.67D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84633 -0.77303 -0.74638 -0.71337 Alpha occ. eigenvalues -- -0.63301 -0.61060 -0.59127 -0.56410 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49623 Alpha occ. eigenvalues -- -0.47867 -0.45413 -0.43960 -0.43349 -0.42444 Alpha occ. eigenvalues -- -0.39987 -0.37828 -0.34188 -0.31061 Alpha virt. eigenvalues -- -0.03548 -0.00813 0.02266 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18730 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22675 0.23312 0.28459 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30522 0.33599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.101613 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.141779 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808570 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.529498 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856474 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852573 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.079309 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.242995 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.826684 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.058315 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.209029 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838214 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857449 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846397 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808509 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621880 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.645421 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848880 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826409 Mulliken charges: 1 1 C -0.101613 2 C -0.141779 3 C 0.191430 4 C -0.529498 5 H 0.143526 6 H 0.147427 7 C -0.079309 8 C -0.242995 9 H 0.173316 10 C -0.058315 11 C -0.209029 12 H 0.161786 13 H 0.142551 14 H 0.153603 15 S 1.191491 16 O -0.621880 17 O -0.645421 18 H 0.151120 19 H 0.173591 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.196934 2 C -0.141779 3 C 0.191430 4 C -0.182592 7 C 0.064217 8 C -0.081209 10 C 0.084236 11 C -0.055427 15 S 1.191491 16 O -0.621880 17 O -0.645421 APT charges: 1 1 C -0.101613 2 C -0.141779 3 C 0.191430 4 C -0.529498 5 H 0.143526 6 H 0.147427 7 C -0.079309 8 C -0.242995 9 H 0.173316 10 C -0.058315 11 C -0.209029 12 H 0.161786 13 H 0.142551 14 H 0.153603 15 S 1.191491 16 O -0.621880 17 O -0.645421 18 H 0.151120 19 H 0.173591 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.196934 2 C -0.141779 3 C 0.191430 4 C -0.182592 7 C 0.064217 8 C -0.081209 10 C 0.084236 11 C -0.055427 15 S 1.191491 16 O -0.621880 17 O -0.645421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4348 Y= 1.3975 Z= 2.4960 Tot= 2.8935 N-N= 3.410612561926D+02 E-N=-6.107026096652D+02 KE=-3.438845775389D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.464 -5.266 124.292 -19.031 1.570 50.906 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048586 -0.000022335 -0.000018005 2 6 -0.000061203 0.000015950 0.000012827 3 6 -0.000013317 0.000020273 0.000019246 4 6 0.000019297 -0.000004650 -0.000025124 5 1 -0.000001697 -0.000001527 -0.000002856 6 1 0.000005506 -0.000005012 -0.000000344 7 6 0.000028596 -0.000014172 -0.000001047 8 6 0.000032796 0.000001717 -0.000010224 9 1 0.000000103 -0.000001027 0.000002884 10 6 -0.000024448 -0.000012936 0.000015838 11 6 -0.000018381 0.000027596 -0.000003896 12 1 -0.000002773 -0.000000778 -0.000003604 13 1 0.000000957 0.000000266 0.000001751 14 1 0.000000907 0.000000896 0.000002522 15 16 -0.000026289 0.000018740 -0.000020075 16 8 0.000009478 -0.000001453 0.000004160 17 8 0.000001694 -0.000011844 0.000024545 18 1 -0.000003877 -0.000008753 -0.000006492 19 1 0.000004067 -0.000000951 0.000007896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061203 RMS 0.000016906 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 0.2658 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070535 2.040329 0.556265 2 6 0 0.806226 1.011916 0.374752 3 6 0 0.531202 -0.325892 0.904131 4 6 0 -0.625385 -0.610246 1.580297 5 1 0 2.154728 2.181042 -0.882236 6 1 0 0.007226 2.972725 0.010811 7 6 0 1.980326 1.182981 -0.479118 8 6 0 1.469591 -1.393804 0.560497 9 1 0 -1.204987 0.141881 2.102570 10 6 0 2.556188 -1.163392 -0.211582 11 6 0 2.820252 0.157974 -0.748061 12 1 0 1.255762 -2.385606 0.957994 13 1 0 3.260187 -1.958282 -0.458102 14 1 0 3.702943 0.285748 -1.370989 15 16 0 -2.028417 -0.270760 -0.276172 16 8 0 -1.778043 -1.375786 -1.139178 17 8 0 -1.741062 1.136464 -0.437688 18 1 0 -0.847445 2.051557 1.312858 19 1 0 -0.860772 -1.615846 1.904531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363558 0.000000 3 C 2.466192 1.464791 0.000000 4 C 2.895177 2.476744 1.369581 0.000000 5 H 2.653466 2.182964 3.480181 4.645900 0.000000 6 H 1.083018 2.148401 3.457376 3.962470 2.456840 7 C 2.452161 1.461803 2.507995 3.774465 1.090433 8 C 3.763679 2.502408 1.462564 2.458227 3.915407 9 H 2.698545 2.790573 2.160884 1.083699 4.935071 10 C 4.213442 2.852738 2.459022 3.693130 3.434557 11 C 3.687978 2.458908 2.864196 4.228928 2.133946 12 H 4.637817 3.476407 2.184104 2.660428 5.004883 13 H 5.302032 3.941782 3.459441 4.590201 4.305337 14 H 4.586066 3.459176 3.950977 5.314821 2.495593 15 S 3.141239 3.178705 2.819185 2.351644 4.886445 16 O 4.178511 3.830346 3.257299 3.051265 5.308835 17 O 2.143729 2.676611 3.016977 2.892749 4.057825 18 H 1.084504 2.166916 2.778487 2.684405 3.721324 19 H 3.976167 3.467598 2.145313 1.082481 5.592465 6 7 8 9 10 6 H 0.000000 7 C 2.708567 0.000000 8 C 4.637590 2.825150 0.000000 9 H 3.722713 4.230274 3.448143 0.000000 10 C 4.863551 2.430773 1.352734 4.604940 0.000000 11 C 4.051152 1.352201 2.438161 4.932435 1.450361 12 H 5.582805 3.914728 1.089678 3.708575 2.133735 13 H 5.925915 3.392053 2.135980 5.559272 1.090063 14 H 4.773630 2.137258 3.396968 6.014490 2.181577 15 S 3.840104 4.269024 3.767931 2.550828 4.671142 16 O 4.839340 4.594377 3.665562 3.625001 4.437466 17 O 2.574784 3.721909 4.207960 2.780195 4.879223 18 H 1.809513 3.458597 4.219623 2.097223 4.923874 19 H 5.039303 4.646187 2.699319 1.802029 4.044535 11 12 13 14 15 11 C 0.000000 12 H 3.439194 0.000000 13 H 2.180862 2.491115 0.000000 14 H 1.087891 4.306853 2.462735 0.000000 15 S 4.890408 4.096531 5.554292 5.861468 0.000000 16 O 4.863097 3.823851 5.117316 5.731983 1.424272 17 O 4.675399 4.830513 5.881357 5.588556 1.445317 18 H 4.613572 4.923192 6.007308 5.570202 3.051699 19 H 4.871614 2.442985 4.762520 5.930647 2.815690 16 17 18 19 16 O 0.000000 17 O 2.608612 0.000000 18 H 4.315689 2.168030 0.000000 19 H 3.187973 3.719692 3.714848 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6485463 0.8074343 0.6867797 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6953688276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 2.868263 3.663706 1.029328 Rot= 1.000000 -0.000027 -0.000017 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553686716518E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=1.99D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=4.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000925339 0.000817373 0.000953319 2 6 0.000400016 0.000006465 0.000184286 3 6 0.000337102 0.000139814 0.000100816 4 6 0.000636754 0.000083669 0.001187599 5 1 0.000018293 -0.000002232 -0.000013266 6 1 0.000213938 0.000087089 0.000213072 7 6 0.000143721 0.000076281 0.000045574 8 6 -0.000028526 -0.000030212 0.000004379 9 1 0.000072233 -0.000054255 -0.000000858 10 6 0.000024420 -0.000027352 -0.000094601 11 6 0.000047304 -0.000117181 -0.000082984 12 1 -0.000004841 -0.000008750 -0.000014032 13 1 -0.000003615 -0.000004716 -0.000011078 14 1 -0.000003483 -0.000015376 -0.000015854 15 16 -0.001164347 -0.000548822 -0.001552822 16 8 -0.000196392 -0.000368867 -0.000117048 17 8 -0.001654167 -0.000095462 -0.000814224 18 1 0.000143174 0.000051124 -0.000115413 19 1 0.000093077 0.000011412 0.000143136 ------------------------------------------------------------------- Cartesian Forces: Max 0.001654167 RMS 0.000468214 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002798 at pt 24 Maximum DWI gradient std dev = 0.072234447 at pt 20 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 0.26570 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054648 2.048801 0.567733 2 6 0 0.808792 1.015396 0.377316 3 6 0 0.532213 -0.325575 0.907330 4 6 0 -0.614042 -0.609127 1.594200 5 1 0 2.157970 2.181162 -0.882933 6 1 0 0.032330 2.986678 0.033589 7 6 0 1.983385 1.183310 -0.479260 8 6 0 1.470295 -1.394560 0.559797 9 1 0 -1.204488 0.144204 2.101722 10 6 0 2.555853 -1.164631 -0.212222 11 6 0 2.820696 0.157739 -0.749206 12 1 0 1.255490 -2.386435 0.956759 13 1 0 3.259554 -1.959327 -0.460007 14 1 0 3.702722 0.283568 -1.373583 15 16 0 -2.033655 -0.271966 -0.283486 16 8 0 -1.779887 -1.379154 -1.140344 17 8 0 -1.757138 1.132614 -0.444863 18 1 0 -0.847548 2.053138 1.306976 19 1 0 -0.850711 -1.613719 1.919923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360041 0.000000 3 C 2.469291 1.468201 0.000000 4 C 2.903642 2.478777 1.366050 0.000000 5 H 2.649081 2.183465 3.483082 4.648220 0.000000 6 H 1.082815 2.146391 3.461839 3.972797 2.450962 7 C 2.449254 1.463416 2.511029 3.776068 1.090477 8 C 3.765933 2.505749 1.464072 2.455882 3.916651 9 H 2.702359 2.790313 2.159491 1.083381 4.935939 10 C 4.212978 2.855222 2.460188 3.690525 3.435476 11 C 3.684840 2.460160 2.866158 4.228127 2.133385 12 H 4.641025 3.479619 2.184654 2.657123 5.006184 13 H 5.301441 3.944151 3.460801 4.587761 4.305346 14 H 4.582857 3.460643 3.952941 5.314046 2.495568 15 S 3.166544 3.189587 2.829240 2.377957 4.893556 16 O 4.200578 3.839065 3.263251 3.070809 5.314963 17 O 2.182481 2.696983 3.032470 2.915152 4.076694 18 H 1.084062 2.164403 2.778802 2.687876 3.720919 19 H 3.984493 3.470710 2.144094 1.082272 5.595470 6 7 8 9 10 6 H 0.000000 7 C 2.705876 0.000000 8 C 4.641109 2.826361 0.000000 9 H 3.726467 4.231282 3.449609 0.000000 10 C 4.864356 2.431431 1.351782 4.605166 0.000000 11 C 4.048537 1.351206 2.438587 4.932554 1.451605 12 H 5.587370 3.916000 1.089741 3.710333 2.133134 13 H 5.926347 3.391924 2.135511 5.560124 1.090016 14 H 4.770610 2.136696 3.396734 6.014805 2.182052 15 S 3.871381 4.277004 3.774786 2.559284 4.676057 16 O 4.870600 4.600595 3.668024 3.628044 4.439152 17 O 2.620814 3.741025 4.220460 2.787019 4.892172 18 H 1.807539 3.458529 4.221055 2.098346 4.923936 19 H 5.049918 4.648822 2.699082 1.802360 4.043810 11 12 13 14 15 11 C 0.000000 12 H 3.439914 0.000000 13 H 2.181330 2.491168 0.000000 14 H 1.087956 4.306779 2.462031 0.000000 15 S 4.895535 4.102153 5.558454 5.865403 0.000000 16 O 4.866251 3.824391 5.118147 5.733938 1.422839 17 O 4.690370 4.839853 5.893007 5.602988 1.440607 18 H 4.612640 4.924960 6.007529 5.569716 3.056555 19 H 4.872530 2.441487 4.762121 5.931326 2.838074 16 17 18 19 16 O 0.000000 17 O 2.606375 0.000000 18 H 4.317322 2.177995 0.000000 19 H 3.206809 3.735795 3.717735 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6394450 0.8038047 0.6844572 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3038077807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000395 0.000181 0.000268 Rot= 1.000000 -0.000030 -0.000032 0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585473368614E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.24D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001669312 0.001158495 0.001451736 2 6 0.000535021 0.000215005 0.000315238 3 6 0.000349717 0.000139856 0.000270769 4 6 0.001198173 0.000186355 0.001788108 5 1 0.000036017 0.000000174 -0.000007997 6 1 0.000289265 0.000115255 0.000299372 7 6 0.000307116 0.000086990 0.000048358 8 6 0.000001497 -0.000061886 -0.000032692 9 1 0.000063766 -0.000023316 0.000004360 10 6 0.000012939 -0.000094991 -0.000141359 11 6 0.000086182 -0.000133189 -0.000138129 12 1 -0.000003396 -0.000008919 -0.000014214 13 1 -0.000008730 -0.000011026 -0.000022666 14 1 -0.000005510 -0.000024988 -0.000028898 15 16 -0.001784899 -0.000647489 -0.002454040 16 8 -0.000327212 -0.000592642 -0.000202139 17 8 -0.002659380 -0.000388368 -0.001228703 18 1 0.000113541 0.000059573 -0.000099429 19 1 0.000126581 0.000025113 0.000192327 ------------------------------------------------------------------- Cartesian Forces: Max 0.002659380 RMS 0.000735896 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001788 at pt 14 Maximum DWI gradient std dev = 0.039381089 at pt 12 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.53139 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039335 2.056933 0.579212 2 6 0 0.811855 1.018724 0.380081 3 6 0 0.533647 -0.324982 0.910465 4 6 0 -0.602869 -0.607463 1.608020 5 1 0 2.161621 2.181305 -0.883235 6 1 0 0.057601 3.000350 0.057040 7 6 0 1.986645 1.183672 -0.479096 8 6 0 1.470943 -1.395161 0.559141 9 1 0 -1.202877 0.146879 2.102013 10 6 0 2.555529 -1.165873 -0.213093 11 6 0 2.821248 0.157297 -0.750408 12 1 0 1.255102 -2.387104 0.955513 13 1 0 3.258608 -1.960612 -0.462305 14 1 0 3.702402 0.281239 -1.376495 15 16 0 -2.039003 -0.273405 -0.290927 16 8 0 -1.781884 -1.382834 -1.141648 17 8 0 -1.773360 1.129234 -0.451971 18 1 0 -0.846407 2.055403 1.302437 19 1 0 -0.840043 -1.610956 1.936106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357223 0.000000 3 C 2.472156 1.471140 0.000000 4 C 2.911189 2.480678 1.363102 0.000000 5 H 2.645455 2.183903 3.485561 4.650375 0.000000 6 H 1.082633 2.144783 3.465946 3.982220 2.445782 7 C 2.446875 1.464761 2.513587 3.777539 1.090513 8 C 3.768062 2.508645 1.465345 2.453836 3.917728 9 H 2.705746 2.790037 2.158229 1.083084 4.936643 10 C 4.212783 2.857397 2.461196 3.688326 3.436256 11 C 3.682315 2.461244 2.867788 4.227484 2.132923 12 H 4.643989 3.482420 2.185148 2.654231 5.007308 13 H 5.301118 3.946221 3.461964 4.585658 4.305350 14 H 4.580227 3.461894 3.954580 5.313425 2.495509 15 S 3.191596 3.201131 2.839812 2.404179 4.901191 16 O 4.222539 3.848457 3.269848 3.090623 5.321757 17 O 2.220542 2.718062 3.048484 2.937640 4.095964 18 H 1.083707 2.162238 2.779284 2.691384 3.720383 19 H 3.991955 3.473499 2.143056 1.082076 5.598206 6 7 8 9 10 6 H 0.000000 7 C 2.703511 0.000000 8 C 4.644368 2.827412 0.000000 9 H 3.730016 4.232034 3.450746 0.000000 10 C 4.865185 2.432025 1.351016 4.605285 0.000000 11 C 4.046315 1.350414 2.438928 4.932544 1.452615 12 H 5.591593 3.917103 1.089793 3.711763 2.132640 13 H 5.926829 3.391856 2.135143 5.560763 1.089971 14 H 4.767931 2.136243 3.396530 6.014967 2.182419 15 S 3.903114 4.285361 3.781623 2.569418 4.681056 16 O 4.902332 4.607357 3.670656 3.632714 4.440995 17 O 2.666943 3.760497 4.233252 2.795229 4.905493 18 H 1.805871 3.458317 4.222438 2.099728 4.924085 19 H 5.059722 4.651161 2.698750 1.802542 4.043150 11 12 13 14 15 11 C 0.000000 12 H 3.440487 0.000000 13 H 2.181702 2.491212 0.000000 14 H 1.088016 4.306691 2.461420 0.000000 15 S 4.900885 4.107610 5.562439 5.869397 0.000000 16 O 4.869692 3.824908 5.118778 5.735999 1.421503 17 O 4.705757 4.849456 5.904910 5.617634 1.436627 18 H 4.611797 4.926719 6.007814 5.569201 3.063403 19 H 4.873307 2.439999 4.761677 5.931908 2.861158 16 17 18 19 16 O 0.000000 17 O 2.605036 0.000000 18 H 4.320896 2.189744 0.000000 19 H 3.226712 3.752684 3.720721 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6303228 0.8000756 0.6820627 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9037729878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000426 0.000194 0.000307 Rot= 1.000000 -0.000033 -0.000039 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628121564426E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.89D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=4.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002033647 0.001286736 0.001705118 2 6 0.000632179 0.000321324 0.000414806 3 6 0.000400671 0.000183025 0.000373174 4 6 0.001494932 0.000302966 0.002086992 5 1 0.000049207 0.000000900 -0.000002267 6 1 0.000333232 0.000126393 0.000346721 7 6 0.000444150 0.000089314 0.000092576 8 6 0.000034691 -0.000057163 -0.000050331 9 1 0.000070902 -0.000003402 0.000018973 10 6 -0.000006861 -0.000141323 -0.000186653 11 6 0.000111210 -0.000149667 -0.000177449 12 1 -0.000005875 -0.000007821 -0.000017033 13 1 -0.000014504 -0.000016812 -0.000032315 14 1 -0.000006834 -0.000031129 -0.000037498 15 16 -0.002198801 -0.000768028 -0.003009646 16 8 -0.000408877 -0.000771392 -0.000267951 17 8 -0.003226853 -0.000469109 -0.001405537 18 1 0.000110439 0.000065113 -0.000081651 19 1 0.000153345 0.000040077 0.000229970 ------------------------------------------------------------------- Cartesian Forces: Max 0.003226853 RMS 0.000888686 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001220 at pt 14 Maximum DWI gradient std dev = 0.022511952 at pt 25 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 0.79711 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024550 2.064664 0.590557 2 6 0 0.815406 1.021918 0.383046 3 6 0 0.535522 -0.324079 0.913615 4 6 0 -0.591845 -0.605228 1.621663 5 1 0 2.165798 2.181497 -0.883017 6 1 0 0.082768 3.013476 0.080659 7 6 0 1.990211 1.184068 -0.478561 8 6 0 1.471593 -1.395585 0.558556 9 1 0 -1.200215 0.149978 2.103313 10 6 0 2.555188 -1.167146 -0.214219 11 6 0 2.821933 0.156671 -0.751664 12 1 0 1.254571 -2.387595 0.954236 13 1 0 3.257298 -1.962166 -0.465073 14 1 0 3.702056 0.278766 -1.379656 15 16 0 -2.044558 -0.275051 -0.298557 16 8 0 -1.783974 -1.386826 -1.143076 17 8 0 -1.789759 1.126269 -0.458790 18 1 0 -0.844054 2.058214 1.299161 19 1 0 -0.828806 -1.607509 1.952983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354956 0.000000 3 C 2.474700 1.473616 0.000000 4 C 2.917760 2.482364 1.360637 0.000000 5 H 2.642478 2.184284 3.487634 4.652295 0.000000 6 H 1.082478 2.143479 3.469593 3.990591 2.441286 7 C 2.444939 1.465888 2.515707 3.778827 1.090541 8 C 3.769985 2.511116 1.466431 2.452067 3.918617 9 H 2.708623 2.789682 2.157057 1.082791 4.937132 10 C 4.212756 2.859295 2.462077 3.686466 3.436906 11 C 3.680280 2.462188 2.869137 4.226943 2.132531 12 H 4.646614 3.484810 2.185585 2.651706 5.008236 13 H 5.300966 3.948024 3.462972 4.583846 4.305344 14 H 4.578074 3.462967 3.955938 5.312903 2.495421 15 S 3.216400 3.213426 2.851066 2.430358 4.909513 16 O 4.244271 3.858480 3.277113 3.110603 5.329283 17 O 2.257804 2.739792 3.064953 2.959960 4.115811 18 H 1.083397 2.160321 2.779784 2.694724 3.719719 19 H 3.998486 3.475920 2.142165 1.081893 5.600635 6 7 8 9 10 6 H 0.000000 7 C 2.701445 0.000000 8 C 4.647261 2.828283 0.000000 9 H 3.733201 4.232521 3.451608 0.000000 10 C 4.865945 2.432547 1.350387 4.605304 0.000000 11 C 4.044394 1.349774 2.439179 4.932404 1.453441 12 H 5.595340 3.918016 1.089838 3.712901 2.132226 13 H 5.927266 3.391825 2.134848 5.561221 1.089928 14 H 4.765544 2.135873 3.396333 6.014974 2.182707 15 S 3.934938 4.294275 3.788608 2.581191 4.686216 16 O 4.934056 4.614710 3.673464 3.638899 4.442900 17 O 2.712732 3.780464 4.246310 2.804474 4.919160 18 H 1.804514 3.457961 4.223676 2.101160 4.924238 19 H 5.068537 4.653189 2.698365 1.802583 4.042537 11 12 13 14 15 11 C 0.000000 12 H 3.440931 0.000000 13 H 2.182005 2.491253 0.000000 14 H 1.088071 4.306590 2.460904 0.000000 15 S 4.906570 4.112978 5.566306 5.873590 0.000000 16 O 4.873393 3.825312 5.119094 5.738178 1.420267 17 O 4.721610 4.859200 5.917031 5.632609 1.433281 18 H 4.610988 4.928328 6.008084 5.568628 3.072139 19 H 4.873945 2.438543 4.761200 5.932388 2.884949 16 17 18 19 16 O 0.000000 17 O 2.604597 0.000000 18 H 4.326230 2.203014 0.000000 19 H 3.247557 3.770096 3.723606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6212676 0.7962387 0.6795861 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4977213892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000454 0.000205 0.000339 Rot= 1.000000 -0.000033 -0.000045 0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.676254150676E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.65D-08 Max=9.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.72D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002164318 0.001290876 0.001794080 2 6 0.000711681 0.000375370 0.000482020 3 6 0.000451841 0.000226188 0.000434000 4 6 0.001623345 0.000414776 0.002182826 5 1 0.000060273 0.000001951 0.000005826 6 1 0.000345267 0.000122585 0.000362540 7 6 0.000547295 0.000090777 0.000147994 8 6 0.000055189 -0.000037942 -0.000054301 9 1 0.000078556 0.000013728 0.000033608 10 6 -0.000024599 -0.000170703 -0.000231319 11 6 0.000134784 -0.000166968 -0.000200171 12 1 -0.000008130 -0.000005413 -0.000018063 13 1 -0.000020752 -0.000021727 -0.000040926 14 1 -0.000007324 -0.000034859 -0.000042881 15 16 -0.002428254 -0.000857160 -0.003294149 16 8 -0.000457540 -0.000883118 -0.000314215 17 8 -0.003503343 -0.000480439 -0.001436097 18 1 0.000110222 0.000068542 -0.000058446 19 1 0.000167171 0.000053538 0.000247675 ------------------------------------------------------------------- Cartesian Forces: Max 0.003503343 RMS 0.000959749 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000836 at pt 33 Maximum DWI gradient std dev = 0.015836113 at pt 25 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.06284 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010236 2.071982 0.601737 2 6 0 0.819444 1.025025 0.386224 3 6 0 0.537820 -0.322875 0.916827 4 6 0 -0.580975 -0.602410 1.635054 5 1 0 2.170576 2.181770 -0.882199 6 1 0 0.107466 3.025886 0.104074 7 6 0 1.994130 1.184507 -0.477652 8 6 0 1.472250 -1.395839 0.558039 9 1 0 -1.196614 0.153585 2.105470 10 6 0 2.554796 -1.168469 -0.215612 11 6 0 2.822758 0.155883 -0.752969 12 1 0 1.253910 -2.387903 0.952964 13 1 0 3.255583 -1.964000 -0.468355 14 1 0 3.701726 0.276155 -1.383011 15 16 0 -2.050302 -0.276888 -0.306339 16 8 0 -1.786159 -1.391067 -1.144631 17 8 0 -1.806357 1.123599 -0.465302 18 1 0 -0.840610 2.061414 1.297107 19 1 0 -0.817231 -1.603379 1.970262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353120 0.000000 3 C 2.476891 1.475699 0.000000 4 C 2.923331 2.483807 1.358562 0.000000 5 H 2.640087 2.184608 3.489360 4.653951 0.000000 6 H 1.082338 2.142421 3.472748 3.997798 2.437558 7 C 2.443394 1.466834 2.517461 3.779916 1.090562 8 C 3.771665 2.513217 1.467358 2.450556 3.919341 9 H 2.710895 2.789212 2.155956 1.082511 4.937375 10 C 4.212834 2.860956 2.462852 3.684895 3.437450 11 C 3.678657 2.463013 2.870256 4.226471 2.132196 12 H 4.648871 3.486838 2.185962 2.649535 5.008993 13 H 5.300927 3.949601 3.463850 4.582296 4.305336 14 H 4.576340 3.463892 3.957069 5.312450 2.495316 15 S 3.240936 3.226464 2.862975 2.456399 4.918580 16 O 4.265726 3.869133 3.285045 3.130671 5.337583 17 O 2.294352 2.762181 3.081839 2.981973 4.136366 18 H 1.083131 2.158608 2.780201 2.697698 3.719019 19 H 4.004046 3.477987 2.141396 1.081721 5.602756 6 7 8 9 10 6 H 0.000000 7 C 2.699738 0.000000 8 C 4.649771 2.828993 0.000000 9 H 3.735816 4.232749 3.452259 0.000000 10 C 4.866646 2.433004 1.349867 4.605250 0.000000 11 C 4.042803 1.349256 2.439355 4.932142 1.454120 12 H 5.598577 3.918763 1.089876 3.713826 2.131876 13 H 5.927671 3.391820 2.134612 5.561546 1.089886 14 H 4.763523 2.135571 3.396146 6.014837 2.182936 15 S 3.966450 4.303773 3.795731 2.594400 4.691490 16 O 4.965335 4.622665 3.676457 3.646460 4.444831 17 O 2.757826 3.800995 4.259584 2.814530 4.933110 18 H 1.803436 3.457526 4.224706 2.102380 4.924352 19 H 5.076201 4.654926 2.697994 1.802536 4.041999 11 12 13 14 15 11 C 0.000000 12 H 3.441270 0.000000 13 H 2.182257 2.491292 0.000000 14 H 1.088119 4.306482 2.460474 0.000000 15 S 4.912584 4.118258 5.570010 5.878003 0.000000 16 O 4.877353 3.825652 5.119059 5.740500 1.419119 17 O 4.737924 4.869020 5.929292 5.647949 1.430434 18 H 4.610219 4.929693 6.008295 5.568034 3.082540 19 H 4.874475 2.437211 4.760747 5.932796 2.909115 16 17 18 19 16 O 0.000000 17 O 2.604888 0.000000 18 H 4.333102 2.217713 0.000000 19 H 3.269014 3.787709 3.726176 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6123462 0.7923044 0.6770340 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0881286513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000475 0.000213 0.000363 Rot= 1.000000 -0.000034 -0.000050 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.726264882206E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.93D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.61D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002151405 0.001222803 0.001775291 2 6 0.000771981 0.000397204 0.000524290 3 6 0.000495813 0.000264155 0.000468582 4 6 0.001640046 0.000510259 0.002145230 5 1 0.000069483 0.000003271 0.000014887 6 1 0.000335381 0.000111249 0.000354912 7 6 0.000624029 0.000092358 0.000203866 8 6 0.000067186 -0.000013841 -0.000050372 9 1 0.000084718 0.000028091 0.000045521 10 6 -0.000042918 -0.000188742 -0.000271429 11 6 0.000155327 -0.000180072 -0.000209685 12 1 -0.000009962 -0.000002576 -0.000017781 13 1 -0.000026954 -0.000025584 -0.000048308 14 1 -0.000006952 -0.000036730 -0.000045296 15 16 -0.002522628 -0.000915061 -0.003379504 16 8 -0.000481786 -0.000936342 -0.000346237 17 8 -0.003584956 -0.000464152 -0.001378939 18 1 0.000110702 0.000069268 -0.000034598 19 1 0.000170088 0.000064439 0.000249573 ------------------------------------------------------------------- Cartesian Forces: Max 0.003584956 RMS 0.000975637 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= -0.0002743477 Current lowest Hessian eigenvalue = 0.0000129305 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000562 at pt 67 Maximum DWI gradient std dev = 0.012425582 at pt 71 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 1.32857 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003653 2.078896 0.612710 2 6 0 0.823973 1.028088 0.389626 3 6 0 0.540528 -0.321379 0.920144 4 6 0 -0.570273 -0.599017 1.648128 5 1 0 2.176029 2.182157 -0.880716 6 1 0 0.131413 3.037480 0.126945 7 6 0 1.998442 1.185001 -0.476363 8 6 0 1.472918 -1.395934 0.557591 9 1 0 -1.192177 0.157753 2.108342 10 6 0 2.554320 -1.169853 -0.217285 11 6 0 2.823733 0.154954 -0.754310 12 1 0 1.253127 -2.388030 0.951722 13 1 0 3.253422 -1.966119 -0.472194 14 1 0 3.701457 0.273412 -1.386502 15 16 0 -2.056223 -0.278908 -0.314229 16 8 0 -1.788439 -1.395494 -1.146328 17 8 0 -1.823176 1.121122 -0.471501 18 1 0 -0.836171 2.064884 1.296215 19 1 0 -0.805540 -1.598588 1.987655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351625 0.000000 3 C 2.478723 1.477447 0.000000 4 C 2.927917 2.484999 1.356806 0.000000 5 H 2.638219 2.184880 3.490796 4.655337 0.000000 6 H 1.082208 2.141565 3.475410 4.003807 2.434628 7 C 2.442194 1.467629 2.518914 3.780804 1.090577 8 C 3.773091 2.514999 1.468150 2.449281 3.919927 9 H 2.712511 2.788607 2.154912 1.082248 4.937357 10 C 4.212975 2.862408 2.463536 3.683571 3.437909 11 C 3.677382 2.463735 2.871187 4.226045 2.131912 12 H 4.650756 3.488550 2.186285 2.647704 5.009609 13 H 5.300959 3.950979 3.464618 4.580980 4.305330 14 H 4.574972 3.464690 3.958013 5.312042 2.495207 15 S 3.265202 3.240244 2.875517 2.482209 4.928459 16 O 4.286863 3.880413 3.293648 3.150759 5.346695 17 O 2.330268 2.785246 3.099126 3.003576 4.157751 18 H 1.082903 2.157065 2.780463 2.700169 3.718350 19 H 4.008634 3.479717 2.140733 1.081559 5.604581 6 7 8 9 10 6 H 0.000000 7 C 2.698418 0.000000 8 C 4.651908 2.829569 0.000000 9 H 3.737734 4.232729 3.452752 0.000000 10 C 4.867301 2.433405 1.349435 4.605140 0.000000 11 C 4.041553 1.348835 2.439475 4.931766 1.454680 12 H 5.601308 3.919371 1.089909 3.714605 2.131580 13 H 5.928062 3.391836 2.134424 5.561776 1.089846 14 H 4.761912 2.135324 3.395968 6.014563 2.183119 15 S 3.997351 4.313888 3.802979 2.608850 4.696838 16 O 4.995830 4.631229 3.679645 3.655268 4.446750 17 O 2.801961 3.822156 4.273036 2.825214 4.947288 18 H 1.802596 3.457059 4.225484 2.103198 4.924391 19 H 5.082641 4.656400 2.697688 1.802438 4.041562 11 12 13 14 15 11 C 0.000000 12 H 3.441528 0.000000 13 H 2.182470 2.491330 0.000000 14 H 1.088163 4.306377 2.460121 0.000000 15 S 4.918930 4.123448 5.573506 5.882662 0.000000 16 O 4.881567 3.825972 5.118636 5.742987 1.418049 17 O 4.754705 4.878868 5.941625 5.663693 1.427981 18 H 4.609488 4.930748 6.008413 5.567442 3.094417 19 H 4.874925 2.436079 4.760368 5.933156 2.933331 16 17 18 19 16 O 0.000000 17 O 2.605754 0.000000 18 H 4.341319 2.233761 0.000000 19 H 3.290772 3.805240 3.728277 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6036090 0.7882814 0.6744098 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6767982610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000489 0.000219 0.000379 Rot= 1.000000 -0.000033 -0.000054 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775809652964E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.35D-08 Max=7.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002055435 0.001118322 0.001687765 2 6 0.000812875 0.000399953 0.000547167 3 6 0.000529060 0.000293830 0.000485785 4 6 0.001585529 0.000583219 0.002024766 5 1 0.000076947 0.000004685 0.000023884 6 1 0.000312031 0.000097140 0.000331457 7 6 0.000679435 0.000094154 0.000254027 8 6 0.000073245 0.000009648 -0.000042461 9 1 0.000088435 0.000039691 0.000053898 10 6 -0.000062030 -0.000198746 -0.000304612 11 6 0.000172201 -0.000187199 -0.000208625 12 1 -0.000011320 0.000000208 -0.000016646 13 1 -0.000032759 -0.000028302 -0.000054330 14 1 -0.000005841 -0.000037192 -0.000045231 15 16 -0.002521752 -0.000946195 -0.003321262 16 8 -0.000487790 -0.000941514 -0.000368502 17 8 -0.003538398 -0.000441435 -0.001273999 18 1 0.000110073 0.000067588 -0.000012923 19 1 0.000164625 0.000072146 0.000239843 ------------------------------------------------------------------- Cartesian Forces: Max 0.003538398 RMS 0.000955329 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000366 at pt 33 Maximum DWI gradient std dev = 0.010536261 at pt 71 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 1.59431 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017164 2.085429 0.623430 2 6 0 0.828996 1.031139 0.393259 3 6 0 0.543635 -0.319599 0.923599 4 6 0 -0.559758 -0.595073 1.660826 5 1 0 2.182221 2.182681 -0.878519 6 1 0 0.154421 3.048223 0.148985 7 6 0 2.003183 1.185561 -0.474691 8 6 0 1.473595 -1.395881 0.557210 9 1 0 -1.186998 0.162504 2.111809 10 6 0 2.553729 -1.171308 -0.219245 11 6 0 2.824867 0.153903 -0.755669 12 1 0 1.252226 -2.387981 0.950527 13 1 0 3.250778 -1.968527 -0.476627 14 1 0 3.701292 0.270543 -1.390066 15 16 0 -2.062312 -0.281108 -0.322173 16 8 0 -1.790809 -1.400042 -1.148186 17 8 0 -1.840234 1.118752 -0.477390 18 1 0 -0.830834 2.068543 1.296392 19 1 0 -0.793933 -1.593180 2.004896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350398 0.000000 3 C 2.480209 1.478914 0.000000 4 C 2.931573 2.485947 1.355311 0.000000 5 H 2.636812 2.185105 3.491991 4.656462 0.000000 6 H 1.082086 2.140876 3.477606 4.008656 2.432468 7 C 2.441291 1.468298 2.520120 3.781502 1.090587 8 C 3.774267 2.516508 1.468825 2.448221 3.920405 9 H 2.713470 2.787861 2.153917 1.082006 4.937085 10 C 4.213146 2.863676 2.464138 3.682461 3.438300 11 C 3.676398 2.464362 2.871962 4.225648 2.131673 12 H 4.652286 3.489993 2.186556 2.646192 5.010115 13 H 5.301032 3.952180 3.465287 4.579877 4.305329 14 H 4.573923 3.465377 3.958802 5.311665 2.495101 15 S 3.289207 3.254765 2.888665 2.507693 4.939214 16 O 4.307655 3.892309 3.302919 3.170805 5.356639 17 O 2.365629 2.809003 3.116803 3.024696 4.180071 18 H 1.082712 2.155665 2.780533 2.702063 3.717764 19 H 4.012293 3.481139 2.140164 1.081407 5.606131 6 7 8 9 10 6 H 0.000000 7 C 2.697481 0.000000 8 C 4.653700 2.830040 0.000000 9 H 3.738911 4.232479 3.453128 0.000000 10 C 4.867927 2.433760 1.349075 4.604987 0.000000 11 C 4.040640 1.348493 2.439553 4.931284 1.455147 12 H 5.603567 3.919871 1.089938 3.715287 2.131330 13 H 5.928457 3.391868 2.134273 5.561937 1.089808 14 H 4.760723 2.135122 3.395804 6.014165 2.183268 15 S 4.027448 4.324654 3.810338 2.624354 4.702221 16 O 5.025299 4.640400 3.683033 3.665201 4.448624 17 O 2.844970 3.843999 4.286636 2.836385 4.961646 18 H 1.801955 3.456595 4.225993 2.103507 4.924333 19 H 5.087869 4.657641 2.697482 1.802320 4.041240 11 12 13 14 15 11 C 0.000000 12 H 3.441726 0.000000 13 H 2.182653 2.491369 0.000000 14 H 1.088203 4.306280 2.459831 0.000000 15 S 4.925614 4.128540 5.576752 5.887601 0.000000 16 O 4.886029 3.826314 5.117789 5.745653 1.417047 17 O 4.771954 4.888705 5.953965 5.679873 1.425840 18 H 4.608791 4.931467 6.008418 5.566869 3.107595 19 H 4.875320 2.435194 4.760098 5.933489 2.957291 16 17 18 19 16 O 0.000000 17 O 2.607054 0.000000 18 H 4.350700 2.251065 0.000000 19 H 3.312550 3.822443 3.729820 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5950938 0.7841784 0.6717153 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2650752976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 -0.000056 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.823426196672E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.89D-08 Max=6.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001915522 0.001001062 0.001558871 2 6 0.000835465 0.000391507 0.000554675 3 6 0.000550334 0.000314264 0.000490300 4 6 0.001488092 0.000631533 0.001857567 5 1 0.000082707 0.000005967 0.000032095 6 1 0.000281925 0.000083142 0.000298799 7 6 0.000717079 0.000095778 0.000295657 8 6 0.000074995 0.000029901 -0.000033370 9 1 0.000089602 0.000048473 0.000058890 10 6 -0.000080929 -0.000202763 -0.000329476 11 6 0.000185357 -0.000188320 -0.000199214 12 1 -0.000012274 0.000002679 -0.000015094 13 1 -0.000037905 -0.000029880 -0.000058869 14 1 -0.000004206 -0.000036608 -0.000043267 15 16 -0.002456855 -0.000956677 -0.003162668 16 8 -0.000480112 -0.000910123 -0.000384585 17 8 -0.003410074 -0.000420781 -0.001147620 18 1 0.000107861 0.000064332 0.000004915 19 1 0.000153416 0.000076513 0.000222394 ------------------------------------------------------------------- Cartesian Forces: Max 0.003410074 RMS 0.000912247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000228 at pt 33 Maximum DWI gradient std dev = 0.009159365 at pt 71 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 1.86006 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030342 2.091622 0.633841 2 6 0 0.834508 1.034208 0.397121 3 6 0 0.547127 -0.317549 0.927208 4 6 0 -0.549451 -0.590617 1.673099 5 1 0 2.189205 2.183359 -0.875572 6 1 0 0.176396 3.058136 0.169970 7 6 0 2.008382 1.186196 -0.472632 8 6 0 1.474279 -1.395692 0.556892 9 1 0 -1.181166 0.167833 2.115764 10 6 0 2.553003 -1.172839 -0.221494 11 6 0 2.826173 0.152746 -0.757026 12 1 0 1.251206 -2.387766 0.949382 13 1 0 3.247624 -1.971219 -0.481675 14 1 0 3.701274 0.267556 -1.393641 15 16 0 -2.068562 -0.283493 -0.330109 16 8 0 -1.793260 -1.404643 -1.150232 17 8 0 -1.857541 1.116415 -0.482980 18 1 0 -0.824698 2.072348 1.297510 19 1 0 -0.782585 -1.587222 2.021750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349387 0.000000 3 C 2.481379 1.480144 0.000000 4 C 2.934387 2.486668 1.354032 0.000000 5 H 2.635798 2.185292 3.492990 4.657349 0.000000 6 H 1.081969 2.140325 3.479382 4.012437 2.431006 7 C 2.440640 1.468861 2.521125 3.782028 1.090592 8 C 3.775214 2.517787 1.469400 2.447354 3.920802 9 H 2.713819 2.786984 2.152965 1.081787 4.936582 10 C 4.213326 2.864780 2.464664 3.681532 3.438638 11 C 3.675653 2.464906 2.872607 4.225272 2.131472 12 H 4.653493 3.491208 2.186782 2.644972 5.010538 13 H 5.301128 3.953227 3.465870 4.578961 4.305337 14 H 4.573143 3.465967 3.959461 5.311310 2.495005 15 S 3.312970 3.270017 2.902385 2.532759 4.950906 16 O 4.328084 3.904799 3.312845 3.190752 5.367423 17 O 2.400504 2.833454 3.134855 3.045281 4.203410 18 H 1.082553 2.154391 2.780403 2.703371 3.717287 19 H 4.015101 3.482284 2.139679 1.081264 5.607432 6 7 8 9 10 6 H 0.000000 7 C 2.696899 0.000000 8 C 4.655190 2.830431 0.000000 9 H 3.739377 4.232030 3.453416 0.000000 10 C 4.868536 2.434076 1.348775 4.604801 0.000000 11 C 4.040040 1.348214 2.439602 4.930711 1.455538 12 H 5.605403 3.920287 1.089963 3.715907 2.131120 13 H 5.928869 3.391913 2.134152 5.562051 1.089772 14 H 4.759934 2.134957 3.395656 6.013658 2.183390 15 S 4.056649 4.336101 3.817784 2.640731 4.707610 16 O 5.053600 4.650170 3.686620 3.676149 4.450426 17 O 2.886784 3.866567 4.300354 2.847940 4.976139 18 H 1.801476 3.456156 4.226241 2.103280 4.924172 19 H 5.091963 4.658679 2.697392 1.802200 4.041039 11 12 13 14 15 11 C 0.000000 12 H 3.441881 0.000000 13 H 2.182811 2.491409 0.000000 14 H 1.088238 4.306196 2.459592 0.000000 15 S 4.932645 4.133512 5.579715 5.892856 0.000000 16 O 4.890729 3.826707 5.116492 5.748513 1.416110 17 O 4.789670 4.898496 5.966255 5.696516 1.423953 18 H 4.608128 4.931855 6.008306 5.566326 3.121911 19 H 4.875676 2.434574 4.759955 5.933809 2.980720 16 17 18 19 16 O 0.000000 17 O 2.608657 0.000000 18 H 4.361080 2.269519 0.000000 19 H 3.334107 3.839122 3.730785 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5868292 0.7800045 0.6689510 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8539595849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 -0.000058 0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868265249909E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.91D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001756935 0.000885682 0.001408098 2 6 0.000841488 0.000376579 0.000549783 3 6 0.000559477 0.000325810 0.000484377 4 6 0.001367526 0.000656045 0.001668917 5 1 0.000086812 0.000006920 0.000039090 6 1 0.000249896 0.000070701 0.000262127 7 6 0.000739654 0.000096680 0.000327828 8 6 0.000073346 0.000046004 -0.000025166 9 1 0.000088510 0.000054525 0.000061054 10 6 -0.000098182 -0.000202009 -0.000345323 11 6 0.000195133 -0.000184301 -0.000183382 12 1 -0.000012940 0.000004728 -0.000013486 13 1 -0.000042188 -0.000030372 -0.000061812 14 1 -0.000002238 -0.000035276 -0.000039950 15 16 -0.002351328 -0.000952060 -0.002937967 16 8 -0.000462399 -0.000852949 -0.000396699 17 8 -0.003232441 -0.000404825 -0.001016270 18 1 0.000104116 0.000060351 0.000018239 19 1 0.000138823 0.000077768 0.000200544 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232441 RMS 0.000855877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000131 at pt 33 Maximum DWI gradient std dev = 0.008091499 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.12580 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043232 2.097529 0.643889 2 6 0 0.840497 1.037316 0.401203 3 6 0 0.550981 -0.315242 0.930974 4 6 0 -0.539372 -0.585701 1.684905 5 1 0 2.197021 2.184200 -0.871856 6 1 0 0.197333 3.067278 0.189737 7 6 0 2.014061 1.186913 -0.470185 8 6 0 1.474959 -1.395380 0.556626 9 1 0 -1.174767 0.173706 2.120121 10 6 0 2.552126 -1.174444 -0.224023 11 6 0 2.827662 0.151499 -0.758351 12 1 0 1.250059 -2.387397 0.948277 13 1 0 3.243949 -1.974182 -0.487333 14 1 0 3.701443 0.264461 -1.397163 15 16 0 -2.074969 -0.286070 -0.337970 16 8 0 -1.795783 -1.409233 -1.152495 17 8 0 -1.875101 1.114048 -0.488283 18 1 0 -0.817858 2.076293 1.299413 19 1 0 -0.771631 -1.580793 2.038018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348547 0.000000 3 C 2.482275 1.481178 0.000000 4 C 2.936472 2.487190 1.352933 0.000000 5 H 2.635109 2.185447 3.493831 4.658028 0.000000 6 H 1.081857 2.139889 3.480796 4.015286 2.430136 7 C 2.440194 1.469336 2.521967 3.782405 1.090594 8 C 3.775959 2.518871 1.469888 2.446655 3.921138 9 H 2.713647 2.785999 2.152056 1.081591 4.935886 10 C 4.213505 2.865740 2.465122 3.680758 3.438935 11 C 3.675100 2.465373 2.873142 4.224912 2.131306 12 H 4.654421 3.492232 2.186969 2.644010 5.010899 13 H 5.301234 3.954137 3.466375 4.578211 4.305352 14 H 4.572585 3.466473 3.960011 5.310972 2.494920 15 S 3.336520 3.285980 2.916622 2.557315 4.963584 16 O 4.348143 3.917849 3.323395 3.210546 5.379033 17 O 2.434964 2.858591 3.153258 3.065301 4.227828 18 H 1.082423 2.153229 2.780091 2.704139 3.716928 19 H 4.017169 3.483190 2.139267 1.081129 5.608514 6 7 8 9 10 6 H 0.000000 7 C 2.696622 0.000000 8 C 4.656421 2.830761 0.000000 9 H 3.739225 4.231418 3.453635 0.000000 10 C 4.869133 2.434362 1.348523 4.604590 0.000000 11 C 4.039712 1.347987 2.439633 4.930065 1.455868 12 H 5.606879 3.920640 1.089985 3.716483 2.130943 13 H 5.929302 3.391967 2.134055 5.562130 1.089740 14 H 4.759498 2.134822 3.395526 6.013065 2.183491 15 S 4.084945 4.348255 3.825292 2.657813 4.712982 16 O 5.080674 4.660518 3.690398 3.688003 4.452134 17 O 2.927422 3.889887 4.314159 2.859805 4.990729 18 H 1.801124 3.455755 4.226258 2.102565 4.923915 19 H 5.095056 4.659544 2.697418 1.802089 4.040953 11 12 13 14 15 11 C 0.000000 12 H 3.442006 0.000000 13 H 2.182949 2.491450 0.000000 14 H 1.088270 4.306126 2.459393 0.000000 15 S 4.940038 4.138334 5.582376 5.898466 0.000000 16 O 4.895659 3.827165 5.114734 5.751574 1.415235 17 O 4.807850 4.908202 5.978448 5.713642 1.422277 18 H 4.607499 4.931947 6.008085 5.565819 3.137213 19 H 4.876005 2.434209 4.759941 5.934123 3.003384 16 17 18 19 16 O 0.000000 17 O 2.610444 0.000000 18 H 4.372308 2.289003 0.000000 19 H 3.355248 3.855128 3.731212 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5788380 0.7757691 0.6661169 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4442200437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 -0.000058 0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909898037969E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001595590 0.000780262 0.001249411 2 6 0.000833049 0.000358066 0.000534752 3 6 0.000556979 0.000329439 0.000469285 4 6 0.001237503 0.000659714 0.001475932 5 1 0.000089344 0.000007412 0.000044650 6 1 0.000219052 0.000060296 0.000225213 7 6 0.000749450 0.000096365 0.000350562 8 6 0.000068811 0.000057968 -0.000019354 9 1 0.000085630 0.000058059 0.000061047 10 6 -0.000112431 -0.000197355 -0.000352008 11 6 0.000202147 -0.000176288 -0.000162774 12 1 -0.000013474 0.000006337 -0.000012104 13 1 -0.000045457 -0.000029875 -0.000063101 14 1 -0.000000089 -0.000033438 -0.000035739 15 16 -0.002222151 -0.000936696 -0.002674325 16 8 -0.000437677 -0.000779600 -0.000405964 17 8 -0.003028234 -0.000393397 -0.000889463 18 1 0.000099188 0.000056306 0.000027084 19 1 0.000122769 0.000076425 0.000176896 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028234 RMS 0.000792887 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007240903 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.39154 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055883 2.103208 0.653521 2 6 0 0.846942 1.040480 0.405484 3 6 0 0.555162 -0.312692 0.934879 4 6 0 -0.529542 -0.580384 1.696211 5 1 0 2.205694 2.185200 -0.867369 6 1 0 0.217295 3.075739 0.208192 7 6 0 2.020233 1.187712 -0.467351 8 6 0 1.475620 -1.394955 0.556392 9 1 0 -1.167883 0.180072 2.124806 10 6 0 2.551095 -1.176120 -0.226812 11 6 0 2.829352 0.150178 -0.759614 12 1 0 1.248763 -2.386885 0.947184 13 1 0 3.239761 -1.977398 -0.493570 14 1 0 3.701843 0.261270 -1.400563 15 16 0 -2.081529 -0.288847 -0.345687 16 8 0 -1.798362 -1.413752 -1.155002 17 8 0 -1.892914 1.111598 -0.493313 18 1 0 -0.810408 2.080395 1.301929 19 1 0 -0.761171 -1.573978 2.053543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347846 0.000000 3 C 2.482945 1.482049 0.000000 4 C 2.937957 2.487546 1.351987 0.000000 5 H 2.634676 2.185577 3.494542 4.658532 0.000000 6 H 1.081752 2.139546 3.481909 4.017362 2.429737 7 C 2.439910 1.469739 2.522677 3.782660 1.090593 8 C 3.776537 2.519792 1.470302 2.446096 3.921430 9 H 2.713067 2.784939 2.151191 1.081418 4.935045 10 C 4.213676 2.866575 2.465519 3.680114 3.439199 11 C 3.674699 2.465775 2.873586 4.224567 2.131168 12 H 4.655120 3.493097 2.187123 2.643266 5.011215 13 H 5.301344 3.954930 3.466812 4.577602 4.305374 14 H 4.572201 3.466906 3.960470 5.310651 2.494847 15 S 3.359892 3.302621 2.931306 2.581279 4.977283 16 O 4.367836 3.931413 3.334518 3.230143 5.391443 17 O 2.469074 2.884389 3.171973 3.084737 4.253366 18 H 1.082318 2.152172 2.779636 2.704458 3.716680 19 H 4.018624 3.483894 2.138921 1.081003 5.609406 6 7 8 9 10 6 H 0.000000 7 C 2.696588 0.000000 8 C 4.657438 2.831046 0.000000 9 H 3.738584 4.230685 3.453800 0.000000 10 C 4.869718 2.434621 1.348311 4.604363 0.000000 11 C 4.039604 1.347802 2.439651 4.929367 1.456150 12 H 5.608056 3.920946 1.090003 3.717020 2.130795 13 H 5.929752 3.392029 2.133976 5.562184 1.089710 14 H 4.759349 2.134711 3.395412 6.012408 2.183576 15 S 4.112397 4.361132 3.832823 2.675438 4.718324 16 O 5.106535 4.671418 3.694345 3.700665 4.453738 17 O 2.966974 3.913972 4.328015 2.871926 5.005386 18 H 1.800872 3.455396 4.226087 2.101462 4.923580 19 H 5.097311 4.660263 2.697544 1.801994 4.040967 11 12 13 14 15 11 C 0.000000 12 H 3.442108 0.000000 13 H 2.183070 2.491491 0.000000 14 H 1.088300 4.306071 2.459226 0.000000 15 S 4.947810 4.142960 5.584729 5.904471 0.000000 16 O 4.900811 3.827681 5.112521 5.754846 1.414421 17 O 4.826493 4.917779 5.990513 5.731270 1.420780 18 H 4.606903 4.931797 6.007776 5.565347 3.153362 19 H 4.876313 2.434067 4.760041 5.934432 3.025097 16 17 18 19 16 O 0.000000 17 O 2.612311 0.000000 18 H 4.384248 2.309389 0.000000 19 H 3.375826 3.870354 3.731192 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5711386 0.7714821 0.6632130 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0364764244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 -0.000058 0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948178205419E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=5.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.37D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.80D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001440994 0.000688217 0.001092675 2 6 0.000812526 0.000337760 0.000511502 3 6 0.000543910 0.000326458 0.000446061 4 6 0.001107225 0.000646721 0.001289617 5 1 0.000090418 0.000007375 0.000048708 6 1 0.000191102 0.000051852 0.000190529 7 6 0.000748497 0.000094535 0.000364328 8 6 0.000061646 0.000066220 -0.000016893 9 1 0.000081491 0.000059441 0.000059474 10 6 -0.000122663 -0.000189497 -0.000349917 11 6 0.000207169 -0.000165443 -0.000138758 12 1 -0.000014004 0.000007535 -0.000011147 13 1 -0.000047625 -0.000028532 -0.000062766 14 1 0.000002153 -0.000031285 -0.000030987 15 16 -0.002081172 -0.000913781 -0.002393210 16 8 -0.000408555 -0.000698012 -0.000412575 17 8 -0.002813290 -0.000385287 -0.000771974 18 1 0.000093505 0.000052576 0.000031992 19 1 0.000106672 0.000073149 0.000153342 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813290 RMS 0.000727902 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006571288 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.65728 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068343 2.108723 0.662696 2 6 0 0.853813 1.043711 0.409935 3 6 0 0.559626 -0.309918 0.938888 4 6 0 -0.519979 -0.574727 1.706993 5 1 0 2.215232 2.186350 -0.862129 6 1 0 0.236396 3.083617 0.225302 7 6 0 2.026903 1.188591 -0.464142 8 6 0 1.476241 -1.394427 0.556161 9 1 0 -1.160587 0.186870 2.129758 10 6 0 2.549915 -1.177858 -0.229830 11 6 0 2.831262 0.148797 -0.760777 12 1 0 1.247286 -2.386246 0.946057 13 1 0 3.235088 -1.980839 -0.500323 14 1 0 3.702522 0.257998 -1.403767 15 16 0 -2.088236 -0.291832 -0.353193 16 8 0 -1.800985 -1.418146 -1.157780 17 8 0 -1.910974 1.109023 -0.498081 18 1 0 -0.802433 2.084692 1.304881 19 1 0 -0.751271 -1.566863 2.068215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347257 0.000000 3 C 2.483439 1.482785 0.000000 4 C 2.938977 2.487771 1.351168 0.000000 5 H 2.634435 2.185688 3.495147 4.658896 0.000000 6 H 1.081653 2.139277 3.482781 4.018830 2.429688 7 C 2.439746 1.470082 2.523277 3.782819 1.090589 8 C 3.776981 2.520579 1.470654 2.445652 3.921686 9 H 2.712205 2.783841 2.150372 1.081267 4.934111 10 C 4.213836 2.867304 2.465861 3.679578 3.439434 11 C 3.674412 2.466119 2.873954 4.224238 2.131053 12 H 4.655636 3.493831 2.187250 2.642697 5.011495 13 H 5.301453 3.955622 3.467189 4.577108 4.305400 14 H 4.571948 3.467277 3.960854 5.310346 2.494783 15 S 3.383125 3.319894 2.946349 2.604578 4.992018 16 O 4.387178 3.945431 3.346143 3.249501 5.404609 17 O 2.502899 2.910808 3.190946 3.103583 4.280040 18 H 1.082234 2.151213 2.779085 2.704438 3.716526 19 H 4.019601 3.484435 2.138631 1.080885 5.610140 6 7 8 9 10 6 H 0.000000 7 C 2.696733 0.000000 8 C 4.658279 2.831295 0.000000 9 H 3.737600 4.229875 3.453920 0.000000 10 C 4.870285 2.434856 1.348132 4.604124 0.000000 11 C 4.039660 1.347649 2.439661 4.928640 1.456391 12 H 5.608991 3.921214 1.090020 3.717516 2.130669 13 H 5.930211 3.392095 2.133912 5.562216 1.089682 14 H 4.759414 2.134619 3.395314 6.011712 2.183648 15 S 4.139110 4.374738 3.840331 2.693462 4.723633 16 O 5.131248 4.682835 3.698428 3.714040 4.455240 17 O 3.005579 3.938827 4.341879 2.884264 5.020091 18 H 1.800696 3.455080 4.225778 2.100100 4.923190 19 H 5.098900 4.660859 2.697750 1.801918 4.041060 11 12 13 14 15 11 C 0.000000 12 H 3.442194 0.000000 13 H 2.183177 2.491531 0.000000 14 H 1.088327 4.306029 2.459085 0.000000 15 S 4.955981 4.147328 5.586786 5.910914 0.000000 16 O 4.906183 3.828225 5.109883 5.758347 1.413668 17 O 4.845601 4.927174 6.002434 5.749422 1.419440 18 H 4.606340 4.931469 6.007402 5.564908 3.170231 19 H 4.876600 2.434104 4.760234 5.934733 3.045718 16 17 18 19 16 O 0.000000 17 O 2.614170 0.000000 18 H 4.396781 2.330551 0.000000 19 H 3.395742 3.884733 3.730838 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5637481 0.7671534 0.6602396 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6312712411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 -0.000057 0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.983142657060E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.29D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.56D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001298186 0.000609950 0.000944563 2 6 0.000782445 0.000316734 0.000481761 3 6 0.000521865 0.000318237 0.000415945 4 6 0.000982606 0.000621700 0.001116447 5 1 0.000090177 0.000006818 0.000051299 6 1 0.000166744 0.000045049 0.000159464 7 6 0.000738621 0.000091150 0.000369866 8 6 0.000052063 0.000071301 -0.000018175 9 1 0.000076545 0.000059127 0.000056845 10 6 -0.000128325 -0.000179072 -0.000339975 11 6 0.000210992 -0.000152846 -0.000112472 12 1 -0.000014630 0.000008379 -0.000010733 13 1 -0.000048665 -0.000026520 -0.000060941 14 1 0.000004449 -0.000028969 -0.000025944 15 16 -0.001936384 -0.000885452 -0.002111050 16 8 -0.000377208 -0.000614491 -0.000416272 17 8 -0.002598417 -0.000379030 -0.000665547 18 1 0.000087476 0.000049303 0.000033792 19 1 0.000091459 0.000068632 0.000131126 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598417 RMS 0.000664029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006072298 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.92303 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080662 2.114133 0.671380 2 6 0 0.861072 1.047016 0.414512 3 6 0 0.564320 -0.306938 0.942950 4 6 0 -0.510695 -0.568786 1.717234 5 1 0 2.225624 2.187630 -0.856177 6 1 0 0.254779 3.091016 0.241084 7 6 0 2.034068 1.189544 -0.460573 8 6 0 1.476794 -1.393807 0.555895 9 1 0 -1.152946 0.194041 2.134923 10 6 0 2.548603 -1.179644 -0.233033 11 6 0 2.833418 0.147371 -0.761796 12 1 0 1.245584 -2.385496 0.944829 13 1 0 3.229981 -1.984470 -0.507500 14 1 0 3.703535 0.254660 -1.406696 15 16 0 -2.095085 -0.295032 -0.360430 16 8 0 -1.803638 -1.422371 -1.160847 17 8 0 -1.929278 1.106288 -0.502590 18 1 0 -0.794004 2.089222 1.308109 19 1 0 -0.741967 -1.559523 2.081963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346759 0.000000 3 C 2.483800 1.483408 0.000000 4 C 2.939654 2.487899 1.350458 0.000000 5 H 2.634330 2.185785 3.495664 4.659154 0.000000 6 H 1.081560 2.139067 3.483465 4.019841 2.429880 7 C 2.439668 1.470377 2.523786 3.782907 1.090584 8 C 3.777322 2.521253 1.470953 2.445297 3.921911 9 H 2.711180 2.782741 2.149601 1.081136 4.933135 10 C 4.213984 2.867941 2.466157 3.679129 3.439645 11 C 3.674209 2.466416 2.874258 4.223927 2.130957 12 H 4.656015 3.494456 2.187356 2.642264 5.011745 13 H 5.301557 3.956228 3.467516 4.576708 4.305430 14 H 4.571788 3.467596 3.961174 5.310060 2.494727 15 S 3.406256 3.337737 2.961651 2.627151 5.007784 16 O 4.406189 3.959837 3.358180 3.268587 5.418477 17 O 2.536497 2.937795 3.210112 3.121837 4.307846 18 H 1.082167 2.150346 2.778484 2.704192 3.716446 19 H 4.020225 3.484849 2.138388 1.080775 5.610742 6 7 8 9 10 6 H 0.000000 7 C 2.696996 0.000000 8 C 4.658976 2.831512 0.000000 9 H 3.736413 4.229029 3.454001 0.000000 10 C 4.870826 2.435071 1.347979 4.603878 0.000000 11 C 4.039826 1.347523 2.439665 4.927906 1.456598 12 H 5.609736 3.921450 1.090035 3.717967 2.130563 13 H 5.930663 3.392163 2.133859 5.562226 1.089657 14 H 4.759623 2.134543 3.395229 6.011002 2.183708 15 S 4.165213 4.389066 3.847763 2.711754 4.728911 16 O 5.154916 4.694728 3.702601 3.728042 4.456653 17 O 3.043403 3.964443 4.355707 2.896784 5.034835 18 H 1.800578 3.454801 4.225380 2.098612 4.922766 19 H 5.099985 4.661355 2.698008 1.801859 4.041208 11 12 13 14 15 11 C 0.000000 12 H 3.442267 0.000000 13 H 2.183271 2.491568 0.000000 14 H 1.088352 4.305998 2.458966 0.000000 15 S 4.964570 4.151362 5.588573 5.917840 0.000000 16 O 4.911783 3.828738 5.106871 5.762103 1.412977 17 O 4.865180 4.936327 6.014213 5.768124 1.418238 18 H 4.605810 4.931024 6.006984 5.564498 3.187711 19 H 4.876867 2.434269 4.760490 5.935022 3.065151 16 17 18 19 16 O 0.000000 17 O 2.615952 0.000000 18 H 4.409806 2.352368 0.000000 19 H 3.414934 3.898226 3.730268 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5566826 0.7627931 0.6571972 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2291169969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 -0.000055 0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101494097945E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.17D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001169243 0.000544090 0.000809177 2 6 0.000745301 0.000295691 0.000447222 3 6 0.000492804 0.000306086 0.000380495 4 6 0.000867069 0.000589057 0.000959667 5 1 0.000088786 0.000005806 0.000052533 6 1 0.000146004 0.000039518 0.000132593 7 6 0.000721493 0.000086378 0.000368101 8 6 0.000040365 0.000073765 -0.000023052 9 1 0.000071224 0.000057584 0.000053546 10 6 -0.000129325 -0.000166724 -0.000323510 11 6 0.000214285 -0.000139402 -0.000084893 12 1 -0.000015411 0.000008937 -0.000010894 13 1 -0.000048625 -0.000024039 -0.000057878 14 1 0.000006778 -0.000026610 -0.000020802 15 16 -0.001792949 -0.000853131 -0.001839892 16 8 -0.000345425 -0.000533580 -0.000416578 17 8 -0.002390690 -0.000373383 -0.000570161 18 1 0.000081420 0.000046463 0.000033369 19 1 0.000077654 0.000063494 0.000110954 ------------------------------------------------------------------- Cartesian Forces: Max 0.002390690 RMS 0.000603244 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 69 Maximum DWI gradient std dev = 0.005742488 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 3.18877 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092884 2.119488 0.679558 2 6 0 0.868678 1.050393 0.419166 3 6 0 0.569186 -0.303773 0.947004 4 6 0 -0.501699 -0.562608 1.726925 5 1 0 2.236843 2.189017 -0.849571 6 1 0 0.272591 3.098033 0.255596 7 6 0 2.041717 1.190560 -0.456671 8 6 0 1.477246 -1.393105 0.555548 9 1 0 -1.145018 0.201532 2.140256 10 6 0 2.547184 -1.181463 -0.236370 11 6 0 2.835849 0.145915 -0.762625 12 1 0 1.243601 -2.384653 0.943421 13 1 0 3.224504 -1.988253 -0.514993 14 1 0 3.704942 0.251274 -1.409262 15 16 0 -2.102065 -0.298449 -0.367348 16 8 0 -1.806309 -1.426395 -1.164212 17 8 0 -1.947818 1.103370 -0.506837 18 1 0 -0.785184 2.094022 1.311474 19 1 0 -0.733271 -1.552018 2.094754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346337 0.000000 3 C 2.484066 1.483939 0.000000 4 C 2.940092 2.487959 1.349840 0.000000 5 H 2.634318 2.185872 3.496107 4.659333 0.000000 6 H 1.081475 2.138902 3.484006 4.020525 2.430225 7 C 2.439646 1.470633 2.524220 3.782943 1.090578 8 C 3.777584 2.521832 1.471209 2.445010 3.922109 9 H 2.710092 2.781670 2.148879 1.081024 4.932155 10 C 4.214118 2.868500 2.466413 3.678750 3.439834 11 C 3.674063 2.466673 2.874510 4.223635 2.130876 12 H 4.656293 3.494990 2.187444 2.641931 5.011966 13 H 5.301653 3.956759 3.467798 4.576380 4.305461 14 H 4.571690 3.467872 3.961443 5.309793 2.494677 15 S 3.429319 3.356083 2.977100 2.648949 5.024554 16 O 4.424896 3.974559 3.370532 3.287371 5.432981 17 O 2.569921 2.965288 3.229398 3.139496 4.336760 18 H 1.082113 2.149565 2.777873 2.703820 3.716421 19 H 4.020605 3.485165 2.138186 1.080674 5.611236 6 7 8 9 10 6 H 0.000000 7 C 2.697329 0.000000 8 C 4.659558 2.831703 0.000000 9 H 3.735141 4.228179 3.454047 0.000000 10 C 4.871333 2.435266 1.347848 4.603628 0.000000 11 C 4.040057 1.347418 2.439664 4.927181 1.456778 12 H 5.610331 3.921658 1.090048 3.718370 2.130470 13 H 5.931096 3.392232 2.133816 5.562215 1.089634 14 H 4.759918 2.134479 3.395156 6.010297 2.183761 15 S 4.190840 4.404095 3.855059 2.730201 4.734172 16 O 5.177656 4.707056 3.706807 3.742588 4.458003 17 O 3.080617 3.990803 4.369452 2.909450 5.049619 18 H 1.800501 3.454555 4.224934 2.097112 4.922326 19 H 5.100709 4.661766 2.698295 1.801816 4.041391 11 12 13 14 15 11 C 0.000000 12 H 3.442328 0.000000 13 H 2.183356 2.491603 0.000000 14 H 1.088376 4.305976 2.458865 0.000000 15 S 4.973599 4.154978 5.590132 5.925293 0.000000 16 O 4.917627 3.829142 5.103553 5.766152 1.412347 17 O 4.885244 4.945170 6.025870 5.787411 1.417161 18 H 4.605310 4.930513 6.006542 5.564113 3.205704 19 H 4.877110 2.434517 4.760784 5.935294 3.083339 16 17 18 19 16 O 0.000000 17 O 2.617609 0.000000 18 H 4.423240 2.374734 0.000000 19 H 3.433373 3.910816 3.729588 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5499585 0.7584107 0.6540870 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8305290036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 -0.000052 0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104378598610E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.09D-06 Max=5.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001054334 0.000488550 0.000688525 2 6 0.000703438 0.000275062 0.000409526 3 6 0.000458785 0.000291214 0.000341491 4 6 0.000762293 0.000552474 0.000820303 5 1 0.000086431 0.000004447 0.000052594 6 1 0.000128553 0.000034932 0.000109926 7 6 0.000698639 0.000080553 0.000360202 8 6 0.000027080 0.000074124 -0.000030922 9 1 0.000065850 0.000055225 0.000049862 10 6 -0.000126037 -0.000153097 -0.000302146 11 6 0.000217467 -0.000125868 -0.000056945 12 1 -0.000016347 0.000009279 -0.000011581 13 1 -0.000047604 -0.000021287 -0.000053876 14 1 0.000009136 -0.000024299 -0.000015692 15 16 -0.001654082 -0.000817736 -0.001587859 16 8 -0.000314552 -0.000458321 -0.000413089 17 8 -0.002194388 -0.000367419 -0.000484949 18 1 0.000075541 0.000043943 0.000031510 19 1 0.000065463 0.000058223 0.000093119 ------------------------------------------------------------------- Cartesian Forces: Max 0.002194388 RMS 0.000546685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005573612 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 3.45451 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105048 2.124828 0.687225 2 6 0 0.876584 1.053841 0.423842 3 6 0 0.574163 -0.300443 0.950981 4 6 0 -0.492998 -0.556232 1.736061 5 1 0 2.248847 2.190479 -0.842384 6 1 0 0.289972 3.104751 0.268926 7 6 0 2.049832 1.191628 -0.452470 8 6 0 1.477564 -1.392332 0.555070 9 1 0 -1.136852 0.209301 2.145713 10 6 0 2.545691 -1.183298 -0.239787 11 6 0 2.838587 0.144441 -0.763216 12 1 0 1.241274 -2.383738 0.941739 13 1 0 3.218737 -1.992147 -0.522682 14 1 0 3.706808 0.247856 -1.411373 15 16 0 -2.109164 -0.302082 -0.373912 16 8 0 -1.808990 -1.430194 -1.167875 17 8 0 -1.966587 1.100254 -0.510811 18 1 0 -0.776021 2.099114 1.314865 19 1 0 -0.725183 -1.544391 2.106582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345976 0.000000 3 C 2.484266 1.484393 0.000000 4 C 2.940374 2.487973 1.349300 0.000000 5 H 2.634367 2.185951 3.496487 4.659455 0.000000 6 H 1.081397 2.138771 3.484439 4.020985 2.430657 7 C 2.439662 1.470856 2.524589 3.782944 1.090570 8 C 3.777788 2.522332 1.471427 2.444774 3.922282 9 H 2.709013 2.780650 2.148208 1.080927 4.931202 10 C 4.214237 2.868992 2.466634 3.678426 3.440002 11 C 3.673955 2.466895 2.874719 4.223362 2.130806 12 H 4.656496 3.495449 2.187519 2.641671 5.012162 13 H 5.301738 3.957225 3.468042 4.576107 4.305492 14 H 4.571632 3.468111 3.961668 5.309545 2.494631 15 S 3.452338 3.374853 2.992589 2.669939 5.042280 16 O 4.443323 3.989525 3.383092 3.305827 5.448052 17 O 2.603213 2.993218 3.248724 3.156556 4.366740 18 H 1.082070 2.148865 2.777280 2.703400 3.716437 19 H 4.020824 3.485410 2.138017 1.080580 5.611641 6 7 8 9 10 6 H 0.000000 7 C 2.697694 0.000000 8 C 4.660043 2.831868 0.000000 9 H 3.733871 4.227349 3.454062 0.000000 10 C 4.871798 2.435444 1.347735 4.603376 0.000000 11 C 4.040320 1.347330 2.439658 4.926479 1.456934 12 H 5.610807 3.921840 1.090060 3.718721 2.130390 13 H 5.931498 3.392299 2.133779 5.562182 1.089614 14 H 4.760254 2.134425 3.395091 6.009608 2.183806 15 S 4.216112 4.419795 3.862159 2.748711 4.739431 16 O 5.199593 4.719774 3.710985 3.757603 4.459322 17 O 3.117380 4.017882 4.383066 2.922222 5.064457 18 H 1.800455 3.454338 4.224468 2.095686 4.921884 19 H 5.101180 4.662108 2.698593 1.801788 4.041590 11 12 13 14 15 11 C 0.000000 12 H 3.442378 0.000000 13 H 2.183433 2.491633 0.000000 14 H 1.088398 4.305958 2.458779 0.000000 15 S 4.983089 4.158084 5.591510 5.933320 0.000000 16 O 4.923739 3.829338 5.100011 5.770544 1.411778 17 O 4.905812 4.953633 6.037440 5.807324 1.416197 18 H 4.604841 4.929976 6.006088 5.563748 3.224124 19 H 4.877330 2.434813 4.761094 5.935545 3.100256 16 17 18 19 16 O 0.000000 17 O 2.619110 0.000000 18 H 4.437008 2.397553 0.000000 19 H 3.451050 3.922497 3.728878 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5435923 0.7540156 0.6509110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4360388676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000507 0.000252 0.000321 Rot= 1.000000 -0.000022 -0.000048 0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106991990107E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.85D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000952519 0.000441220 0.000582988 2 6 0.000658907 0.000255130 0.000370302 3 6 0.000421884 0.000274601 0.000300778 4 6 0.000668701 0.000514671 0.000697964 5 1 0.000083305 0.000002873 0.000051688 6 1 0.000113900 0.000031035 0.000091136 7 6 0.000671487 0.000074079 0.000347491 8 6 0.000012837 0.000072881 -0.000040888 9 1 0.000060642 0.000052379 0.000045990 10 6 -0.000119109 -0.000138802 -0.000277583 11 6 0.000220696 -0.000112850 -0.000029487 12 1 -0.000017387 0.000009493 -0.000012686 13 1 -0.000045760 -0.000018447 -0.000049286 14 1 0.000011468 -0.000022108 -0.000010754 15 16 -0.001521713 -0.000779976 -0.001359729 16 8 -0.000285537 -0.000390331 -0.000405624 17 8 -0.002011714 -0.000360620 -0.000408798 18 1 0.000069966 0.000041626 0.000028839 19 1 0.000054908 0.000053148 0.000077660 ------------------------------------------------------------------- Cartesian Forces: Max 0.002011714 RMS 0.000494880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005555232 at pt 71 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 3.72025 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117184 2.130183 0.694385 2 6 0 0.884747 1.057353 0.428484 3 6 0 0.579196 -0.296970 0.954817 4 6 0 -0.484594 -0.549687 1.744642 5 1 0 2.261582 2.191989 -0.834698 6 1 0 0.307043 3.111240 0.281171 7 6 0 2.058388 1.192735 -0.448006 8 6 0 1.477713 -1.391499 0.554411 9 1 0 -1.128488 0.217316 2.151251 10 6 0 2.544159 -1.185134 -0.243229 11 6 0 2.841667 0.142962 -0.763521 12 1 0 1.238543 -2.382767 0.939693 13 1 0 3.212764 -1.996113 -0.530448 14 1 0 3.709201 0.244423 -1.412939 15 16 0 -2.116368 -0.305925 -0.380097 16 8 0 -1.811677 -1.433758 -1.171824 17 8 0 -1.985578 1.096933 -0.514494 18 1 0 -0.766559 2.104508 1.318197 19 1 0 -0.717690 -1.536673 2.117460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345667 0.000000 3 C 2.484421 1.484782 0.000000 4 C 2.940558 2.487959 1.348828 0.000000 5 H 2.634456 2.186025 3.496813 4.659535 0.000000 6 H 1.081325 2.138667 3.484790 4.021296 2.431134 7 C 2.439701 1.471053 2.524904 3.782922 1.090563 8 C 3.777947 2.522765 1.471616 2.444575 3.922431 9 H 2.707991 2.779694 2.147587 1.080844 4.930294 10 C 4.214339 2.869424 2.466826 3.678147 3.440152 11 C 3.673873 2.467088 2.874891 4.223109 2.130745 12 H 4.656645 3.495845 2.187583 2.641463 5.012332 13 H 5.301807 3.957635 3.468254 4.575876 4.305522 14 H 4.571596 3.468319 3.961857 5.309317 2.494589 15 S 3.475325 3.393968 3.008013 2.690097 5.060898 16 O 4.461492 4.004662 3.395756 3.323929 5.463619 17 O 2.636399 3.021512 3.268012 3.173012 4.397732 18 H 1.082036 2.148239 2.776724 2.702981 3.716483 19 H 4.020944 3.485601 2.137877 1.080495 5.611971 6 7 8 9 10 6 H 0.000000 7 C 2.698068 0.000000 8 C 4.660450 2.832012 0.000000 9 H 3.732659 4.226554 3.454051 0.000000 10 C 4.872219 2.435604 1.347636 4.603122 0.000000 11 C 4.040591 1.347255 2.439649 4.925805 1.457071 12 H 5.611191 3.921998 1.090072 3.719025 2.130319 13 H 5.931863 3.392364 2.133748 5.562127 1.089594 14 H 4.760602 2.134379 3.395033 6.008945 2.183845 15 S 4.241133 4.436122 3.869005 2.767203 4.744708 16 O 5.220840 4.732841 3.715072 3.773012 4.460651 17 O 3.153827 4.045647 4.396503 2.935051 5.079363 18 H 1.800431 3.454147 4.224002 2.094388 4.921447 19 H 5.101483 4.662392 2.698887 1.801770 4.041793 11 12 13 14 15 11 C 0.000000 12 H 3.442420 0.000000 13 H 2.183502 2.491659 0.000000 14 H 1.088418 4.305945 2.458708 0.000000 15 S 4.993057 4.160595 5.592763 5.941961 0.000000 16 O 4.930148 3.829225 5.096333 5.775337 1.411268 17 O 4.926902 4.961646 6.048963 5.827906 1.415336 18 H 4.604400 4.929436 6.005630 5.563402 3.242896 19 H 4.877525 2.435130 4.761404 5.935772 3.115900 16 17 18 19 16 O 0.000000 17 O 2.620443 0.000000 18 H 4.451045 2.420738 0.000000 19 H 3.467965 3.933268 3.728191 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5375999 0.7496163 0.6476715 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0461915640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 -0.000045 0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109359196595E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000862331 0.000400239 0.000491814 2 6 0.000613430 0.000236052 0.000331012 3 6 0.000383917 0.000257096 0.000260060 4 6 0.000585953 0.000477415 0.000591485 5 1 0.000079610 0.000001212 0.000050065 6 1 0.000101543 0.000027642 0.000075725 7 6 0.000641320 0.000067365 0.000331398 8 6 -0.000001581 0.000070506 -0.000051895 9 1 0.000055736 0.000049272 0.000042060 10 6 -0.000109413 -0.000124376 -0.000251459 11 6 0.000223843 -0.000100794 -0.000003352 12 1 -0.000018448 0.000009657 -0.000014072 13 1 -0.000043280 -0.000015662 -0.000044425 14 1 0.000013707 -0.000020087 -0.000006096 15 16 -0.001396983 -0.000740344 -0.001157513 16 8 -0.000258917 -0.000330294 -0.000394360 17 8 -0.001843377 -0.000352758 -0.000340649 18 1 0.000064733 0.000039411 0.000025775 19 1 0.000045876 0.000048448 0.000064427 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843377 RMS 0.000447935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005666998 at pt 71 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 3.98600 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129311 2.135569 0.701047 2 6 0 0.893121 1.060920 0.433040 3 6 0 0.584231 -0.293372 0.958448 4 6 0 -0.476487 -0.542996 1.752667 5 1 0 2.274991 2.193518 -0.826590 6 1 0 0.323898 3.117554 0.292434 7 6 0 2.067360 1.193868 -0.443316 8 6 0 1.477667 -1.390616 0.553528 9 1 0 -1.119961 0.225555 2.156828 10 6 0 2.542625 -1.186956 -0.246645 11 6 0 2.845117 0.141489 -0.763499 12 1 0 1.235353 -2.381758 0.937197 13 1 0 3.206668 -2.000116 -0.538182 14 1 0 3.712181 0.240991 -1.413881 15 16 0 -2.123662 -0.309967 -0.385893 16 8 0 -1.814365 -1.437084 -1.176040 17 8 0 -2.004779 1.093405 -0.517862 18 1 0 -0.756837 2.110199 1.321401 19 1 0 -0.710779 -1.528883 2.127413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345401 0.000000 3 C 2.484545 1.485117 0.000000 4 C 2.940682 2.487928 1.348414 0.000000 5 H 2.634573 2.186095 3.497092 4.659582 0.000000 6 H 1.081260 2.138582 3.485078 4.021508 2.431630 7 C 2.439755 1.471229 2.525173 3.782883 1.090555 8 C 3.778069 2.523141 1.471779 2.444405 3.922559 9 H 2.707053 2.778808 2.147014 1.080775 4.929438 10 C 4.214425 2.869805 2.466992 3.677903 3.440286 11 C 3.673807 2.467255 2.875032 4.222874 2.130692 12 H 4.656752 3.496188 2.187640 2.641294 5.012479 13 H 5.301859 3.957994 3.468437 4.575677 4.305551 14 H 4.571575 3.468501 3.962014 5.309106 2.494551 15 S 3.498281 3.413351 3.023279 2.709414 5.080334 16 O 4.479417 4.019906 3.408428 3.341651 5.479618 17 O 2.669491 3.050097 3.287189 3.188853 4.429672 18 H 1.082008 2.147681 2.776212 2.702597 3.716556 19 H 4.021005 3.485753 2.137760 1.080417 5.612239 6 7 8 9 10 6 H 0.000000 7 C 2.698437 0.000000 8 C 4.660789 2.832136 0.000000 9 H 3.731535 4.225801 3.454019 0.000000 10 C 4.872593 2.435750 1.347550 4.602869 0.000000 11 C 4.040855 1.347191 2.439636 4.925162 1.457191 12 H 5.611498 3.922136 1.090083 3.719285 2.130257 13 H 5.932187 3.392426 2.133721 5.562051 1.089576 14 H 4.760944 2.134339 3.394981 6.008310 2.183880 15 S 4.265980 4.453031 3.875549 2.785611 4.750025 16 O 5.241499 4.746218 3.719010 3.788743 4.462029 17 O 3.190062 4.074060 4.409724 2.947886 5.094359 18 H 1.800423 3.453980 4.223546 2.093247 4.921021 19 H 5.101674 4.662626 2.699171 1.801762 4.041992 11 12 13 14 15 11 C 0.000000 12 H 3.442453 0.000000 13 H 2.183566 2.491681 0.000000 14 H 1.088438 4.305933 2.458649 0.000000 15 S 5.003515 4.162435 5.593944 5.951250 0.000000 16 O 4.936887 3.828702 5.092607 5.780589 1.410811 17 O 4.948533 4.969146 6.060484 5.849195 1.414568 18 H 4.603988 4.928906 6.005174 5.563077 3.261943 19 H 4.877695 2.435455 4.761706 5.935974 3.130288 16 17 18 19 16 O 0.000000 17 O 2.621609 0.000000 18 H 4.465288 2.444201 0.000000 19 H 3.484126 3.943135 3.727559 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5319958 0.7452210 0.6443719 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6615342460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000513 0.000262 0.000291 Rot= 1.000000 -0.000019 -0.000040 0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111504421279E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000782134 0.000364152 0.000413557 2 6 0.000568353 0.000217959 0.000292904 3 6 0.000346383 0.000239340 0.000220797 4 6 0.000513251 0.000441678 0.000499299 5 1 0.000075539 -0.000000430 0.000047968 6 1 0.000091016 0.000024625 0.000063138 7 6 0.000609327 0.000060749 0.000313309 8 6 -0.000015393 0.000067420 -0.000062943 9 1 0.000051190 0.000046046 0.000038162 10 6 -0.000097913 -0.000110274 -0.000225174 11 6 0.000226596 -0.000089976 0.000020734 12 1 -0.000019417 0.000009847 -0.000015574 13 1 -0.000040361 -0.000013032 -0.000039567 14 1 0.000015765 -0.000018267 -0.000001808 15 16 -0.001280509 -0.000699376 -0.000981204 16 8 -0.000234938 -0.000278070 -0.000379704 17 8 -0.001689065 -0.000343820 -0.000279646 18 1 0.000059831 0.000037229 0.000022560 19 1 0.000038212 0.000044198 0.000053193 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689065 RMS 0.000405679 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005887579 at pt 71 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 4.25174 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141438 2.140994 0.707220 2 6 0 0.901667 1.064532 0.437466 3 6 0 0.589225 -0.289670 0.961823 4 6 0 -0.468678 -0.536178 1.760139 5 1 0 2.289016 2.195042 -0.818128 6 1 0 0.340608 3.123733 0.302808 7 6 0 2.076722 1.195016 -0.438431 8 6 0 1.477403 -1.389691 0.552383 9 1 0 -1.111304 0.233995 2.162401 10 6 0 2.541124 -1.188751 -0.249993 11 6 0 2.848965 0.140029 -0.763114 12 1 0 1.231663 -2.380722 0.934183 13 1 0 3.200525 -2.004124 -0.545792 14 1 0 3.715797 0.237571 -1.414131 15 16 0 -2.131031 -0.314195 -0.391298 16 8 0 -1.817056 -1.440174 -1.180497 17 8 0 -2.024176 1.089676 -0.520887 18 1 0 -0.746899 2.116172 1.324418 19 1 0 -0.704429 -1.521033 2.136474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345171 0.000000 3 C 2.484645 1.485407 0.000000 4 C 2.940771 2.487888 1.348049 0.000000 5 H 2.634710 2.186162 3.497328 4.659603 0.000000 6 H 1.081200 2.138511 3.485316 4.021655 2.432131 7 C 2.439819 1.471386 2.525401 3.782831 1.090546 8 C 3.778162 2.523467 1.471920 2.444257 3.922668 9 H 2.706208 2.777993 2.146488 1.080716 4.928634 10 C 4.214493 2.870140 2.467135 3.677689 3.440405 11 C 3.673751 2.467401 2.875147 4.222655 2.130645 12 H 4.656825 3.496484 2.187691 2.641156 5.012605 13 H 5.301892 3.958307 3.468594 4.575505 4.305579 14 H 4.571564 3.468661 3.962145 5.308909 2.494517 15 S 3.521194 3.432928 3.038311 2.727888 5.100516 16 O 4.497103 4.035197 3.421021 3.358969 5.495992 17 O 2.702480 3.078901 3.306190 3.204068 4.462489 18 H 1.081985 2.147184 2.775748 2.702262 3.716652 19 H 4.021032 3.485874 2.137662 1.080345 5.612450 6 7 8 9 10 6 H 0.000000 7 C 2.698792 0.000000 8 C 4.661071 2.832244 0.000000 9 H 3.730512 4.225091 3.453971 0.000000 10 C 4.872923 2.435882 1.347474 4.602617 0.000000 11 C 4.041106 1.347136 2.439621 4.924550 1.457297 12 H 5.611741 3.922257 1.090093 3.719510 2.130201 13 H 5.932467 3.392485 2.133698 5.561956 1.089560 14 H 4.761273 2.134305 3.394932 6.007703 2.183911 15 S 4.290703 4.470472 3.881755 2.803878 4.755402 16 O 5.261650 4.759873 3.722752 3.804720 4.463495 17 O 3.226154 4.103079 4.422694 2.960668 5.109460 18 H 1.800427 3.453838 4.223107 2.092271 4.920608 19 H 5.101792 4.662816 2.699442 1.801761 4.042184 11 12 13 14 15 11 C 0.000000 12 H 3.442480 0.000000 13 H 2.183624 2.491701 0.000000 14 H 1.088456 4.305922 2.458600 0.000000 15 S 5.014471 4.163549 5.595106 5.961210 0.000000 16 O 4.943986 3.827687 5.088911 5.786353 1.410405 17 O 4.970715 4.976081 6.072044 5.871223 1.413883 18 H 4.603604 4.928391 6.004722 5.562773 3.281187 19 H 4.877842 2.435779 4.761995 5.936150 3.143450 16 17 18 19 16 O 0.000000 17 O 2.622618 0.000000 18 H 4.479669 2.467850 0.000000 19 H 3.499539 3.952100 3.726996 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5267925 0.7408368 0.6410161 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2825992978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000517 0.000267 0.000276 Rot= 1.000000 -0.000017 -0.000036 0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113450291950E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000710313 0.000331875 0.000346452 2 6 0.000524676 0.000200880 0.000256922 3 6 0.000310432 0.000221813 0.000184089 4 6 0.000449590 0.000407893 0.000419763 5 1 0.000071267 -0.000001983 0.000045621 6 1 0.000081928 0.000021900 0.000052843 7 6 0.000576521 0.000054477 0.000294454 8 6 -0.000027903 0.000063979 -0.000073200 9 1 0.000047019 0.000042784 0.000034356 10 6 -0.000085524 -0.000096825 -0.000199815 11 6 0.000228564 -0.000080512 0.000042205 12 1 -0.000020196 0.000010119 -0.000017055 13 1 -0.000037195 -0.000010616 -0.000034918 14 1 0.000017553 -0.000016660 0.000002046 15 16 -0.001172568 -0.000657566 -0.000829372 16 8 -0.000213606 -0.000233084 -0.000362291 17 8 -0.001547832 -0.000333920 -0.000225119 18 1 0.000055226 0.000035050 0.000019325 19 1 0.000031736 0.000040396 0.000043694 ------------------------------------------------------------------- Cartesian Forces: Max 0.001547832 RMS 0.000367780 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006208774 at pt 95 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 4.51748 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153561 2.146456 0.712909 2 6 0 0.910349 1.068180 0.441725 3 6 0 0.594144 -0.285880 0.964902 4 6 0 -0.461165 -0.529251 1.767062 5 1 0 2.303605 2.196543 -0.809365 6 1 0 0.357217 3.129802 0.312370 7 6 0 2.086448 1.196170 -0.433376 8 6 0 1.476911 -1.388728 0.550951 9 1 0 -1.102548 0.242615 2.167928 10 6 0 2.539687 -1.190509 -0.253241 11 6 0 2.853227 0.138587 -0.762341 12 1 0 1.227449 -2.379666 0.930603 13 1 0 3.194402 -2.008111 -0.553211 14 1 0 3.720087 0.234172 -1.413641 15 16 0 -2.138460 -0.318592 -0.396320 16 8 0 -1.819752 -1.443036 -1.185164 17 8 0 -2.043751 1.085751 -0.523542 18 1 0 -0.736795 2.122399 1.327188 19 1 0 -0.698621 -1.513135 2.144673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344971 0.000000 3 C 2.484728 1.485658 0.000000 4 C 2.940840 2.487841 1.347726 0.000000 5 H 2.634865 2.186228 3.497528 4.659601 0.000000 6 H 1.081145 2.138451 3.485515 4.021759 2.432630 7 C 2.439890 1.471527 2.525594 3.782768 1.090537 8 C 3.778229 2.523751 1.472042 2.444129 3.922760 9 H 2.705458 2.777245 2.146005 1.080668 4.927878 10 C 4.214543 2.870435 2.467258 3.677498 3.440513 11 C 3.673703 2.467527 2.875239 4.222449 2.130605 12 H 4.656867 3.496741 2.187737 2.641044 5.012712 13 H 5.301905 3.958581 3.468730 4.575353 4.305606 14 H 4.571559 3.468801 3.962252 5.308724 2.494488 15 S 3.544040 3.452636 3.053051 2.745527 5.121372 16 O 4.514544 4.050485 3.433466 3.375856 5.512697 17 O 2.735341 3.107854 3.324955 3.218646 4.496116 18 H 1.081966 2.146742 2.775329 2.701982 3.716771 19 H 4.021041 3.485973 2.137582 1.080279 5.612612 6 7 8 9 10 6 H 0.000000 7 C 2.699132 0.000000 8 C 4.661304 2.832337 0.000000 9 H 3.729592 4.224422 3.453911 0.000000 10 C 4.873210 2.436003 1.347407 4.602366 0.000000 11 C 4.041341 1.347089 2.439605 4.923967 1.457391 12 H 5.611929 3.922361 1.090103 3.719706 2.130152 13 H 5.932706 3.392541 2.133678 5.561847 1.089544 14 H 4.761584 2.134276 3.394887 6.007122 2.183939 15 S 4.315329 4.488399 3.887599 2.821955 4.760858 16 O 5.281349 4.773782 3.726263 3.820867 4.465082 17 O 3.262137 4.132658 4.435386 2.973340 5.124678 18 H 1.800438 3.453720 4.222683 2.091460 4.920207 19 H 5.101862 4.662969 2.699698 1.801764 4.042365 11 12 13 14 15 11 C 0.000000 12 H 3.442501 0.000000 13 H 2.183678 2.491718 0.000000 14 H 1.088473 4.305911 2.458560 0.000000 15 S 5.025925 4.163904 5.596294 5.971856 0.000000 16 O 4.951469 3.826118 5.085314 5.792671 1.410044 17 O 4.993449 4.982410 6.083676 5.894005 1.413271 18 H 4.603248 4.927892 6.004275 5.562494 3.300542 19 H 4.877965 2.436101 4.762269 5.936300 3.155426 16 17 18 19 16 O 0.000000 17 O 2.623487 0.000000 18 H 4.494111 2.491580 0.000000 19 H 3.514209 3.960171 3.726506 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5219999 0.7364698 0.6376084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9098874001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000521 0.000271 0.000262 Rot= 1.000000 -0.000016 -0.000031 0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115217398022E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000645436 0.000302616 0.000288723 2 6 0.000483062 0.000184828 0.000223688 3 6 0.000276835 0.000204850 0.000150668 4 6 0.000393928 0.000376154 0.000351295 5 1 0.000066930 -0.000003413 0.000043209 6 1 0.000073958 0.000019408 0.000044359 7 6 0.000543742 0.000048684 0.000275784 8 6 -0.000038569 0.000060439 -0.000082090 9 1 0.000043206 0.000039532 0.000030689 10 6 -0.000073035 -0.000084248 -0.000176129 11 6 0.000229393 -0.000072373 0.000060751 12 1 -0.000020705 0.000010503 -0.000018405 13 1 -0.000033952 -0.000008436 -0.000030615 14 1 0.000018996 -0.000015267 0.000005427 15 16 -0.001073172 -0.000615415 -0.000699751 16 8 -0.000194788 -0.000194503 -0.000342852 17 8 -0.001418411 -0.000323219 -0.000176534 18 1 0.000050866 0.000032855 0.000016106 19 1 0.000026279 0.000037006 0.000035677 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418411 RMS 0.000333819 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006622429 at pt 95 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 4.78322 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165669 2.151949 0.718113 2 6 0 0.919137 1.071854 0.445791 3 6 0 0.598962 -0.282018 0.967658 4 6 0 -0.453942 -0.522233 1.773440 5 1 0 2.318717 2.198008 -0.800331 6 1 0 0.373746 3.135776 0.321180 7 6 0 2.096518 1.197323 -0.428165 8 6 0 1.476189 -1.387732 0.549216 9 1 0 -1.093724 0.251392 2.173366 10 6 0 2.538337 -1.192223 -0.256367 11 6 0 2.857913 0.137169 -0.761165 12 1 0 1.222706 -2.378592 0.926429 13 1 0 3.188352 -2.012056 -0.560390 14 1 0 3.725071 0.230800 -1.412380 15 16 0 -2.145941 -0.323138 -0.400970 16 8 0 -1.822458 -1.445677 -1.190012 17 8 0 -2.063479 1.081643 -0.525801 18 1 0 -0.726584 2.128846 1.329644 19 1 0 -0.693333 -1.505200 2.152043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344797 0.000000 3 C 2.484796 1.485875 0.000000 4 C 2.940898 2.487792 1.347440 0.000000 5 H 2.635035 2.186291 3.497695 4.659576 0.000000 6 H 1.081095 2.138399 3.485680 4.021835 2.433126 7 C 2.439968 1.471655 2.525756 3.782695 1.090528 8 C 3.778271 2.523998 1.472149 2.444016 3.922838 9 H 2.704801 2.776560 2.145563 1.080628 4.927164 10 C 4.214576 2.870693 2.467364 3.677327 3.440610 11 C 3.673661 2.467637 2.875310 4.222253 2.130569 12 H 4.656879 3.496962 2.187780 2.640955 5.012804 13 H 5.301898 3.958818 3.468847 4.575220 4.305633 14 H 4.571560 3.468924 3.962338 5.308546 2.494462 15 S 3.566784 3.472422 3.067462 2.762346 5.142843 16 O 4.531722 4.065729 3.445709 3.392289 5.529703 17 O 2.768028 3.136891 3.343439 3.232574 4.530484 18 H 1.081951 2.146351 2.774953 2.701760 3.716912 19 H 4.021042 3.486052 2.137515 1.080219 5.612727 6 7 8 9 10 6 H 0.000000 7 C 2.699455 0.000000 8 C 4.661491 2.832418 0.000000 9 H 3.728771 4.223789 3.453844 0.000000 10 C 4.873457 2.436113 1.347348 4.602118 0.000000 11 C 4.041559 1.347048 2.439587 4.923409 1.457475 12 H 5.612068 3.922453 1.090113 3.719881 2.130108 13 H 5.932903 3.392595 2.133661 5.561725 1.089530 14 H 4.761879 2.134252 3.394846 6.006562 2.183964 15 S 4.339863 4.506773 3.893075 2.839799 4.766411 16 O 5.300634 4.787926 3.729522 3.837109 4.466818 17 O 3.298015 4.162751 4.447777 2.985841 5.140017 18 H 1.800454 3.453626 4.222273 2.090812 4.919820 19 H 5.101899 4.663086 2.699940 1.801772 4.042534 11 12 13 14 15 11 C 0.000000 12 H 3.442518 0.000000 13 H 2.183728 2.491734 0.000000 14 H 1.088490 4.305901 2.458528 0.000000 15 S 5.037875 4.163491 5.597547 5.983192 0.000000 16 O 4.959353 3.823960 5.081871 5.799578 1.409723 17 O 5.016725 4.988107 6.095400 5.917539 1.412725 18 H 4.602921 4.927403 6.003833 5.562239 3.319914 19 H 4.878064 2.436421 4.762527 5.936421 3.166262 16 17 18 19 16 O 0.000000 17 O 2.624236 0.000000 18 H 4.508527 2.515273 0.000000 19 H 3.528143 3.967355 3.726088 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176253 0.7321252 0.6341537 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5438517166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000525 0.000275 0.000247 Rot= 1.000000 -0.000014 -0.000026 0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116824102302E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=7.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000586274 0.000275803 0.000238702 2 6 0.000443885 0.000169754 0.000193508 3 6 0.000246061 0.000188632 0.000120905 4 6 0.000345274 0.000346398 0.000292453 5 1 0.000062635 -0.000004717 0.000040872 6 1 0.000066862 0.000017112 0.000037305 7 6 0.000511600 0.000043424 0.000257966 8 6 -0.000047092 0.000056976 -0.000089286 9 1 0.000039719 0.000036328 0.000027202 10 6 -0.000061022 -0.000072642 -0.000154548 11 6 0.000228851 -0.000065449 0.000076275 12 1 -0.000020898 0.000011010 -0.000019555 13 1 -0.000030763 -0.000006487 -0.000026732 14 1 0.000020048 -0.000014070 0.000008335 15 16 -0.000982132 -0.000573398 -0.000589704 16 8 -0.000178267 -0.000161418 -0.000322119 17 8 -0.001299440 -0.000311878 -0.000133416 18 1 0.000046714 0.000030647 0.000012918 19 1 0.000021692 0.000033974 0.000028918 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299440 RMS 0.000303353 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007142959 at pt 95 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 5.04897 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177737 2.157460 0.722823 2 6 0 0.928005 1.075544 0.449646 3 6 0 0.603663 -0.278097 0.970073 4 6 0 -0.447005 -0.515141 1.779279 5 1 0 2.334320 2.199431 -0.791037 6 1 0 0.390199 3.141659 0.329275 7 6 0 2.106916 1.198471 -0.422803 8 6 0 1.475241 -1.386704 0.547173 9 1 0 -1.084859 0.260300 2.178678 10 6 0 2.537095 -1.193887 -0.259359 11 6 0 2.863030 0.135776 -0.759576 12 1 0 1.217444 -2.377498 0.921650 13 1 0 3.182414 -2.015944 -0.567305 14 1 0 3.730759 0.227459 -1.410332 15 16 0 -2.153465 -0.327815 -0.405267 16 8 0 -1.825179 -1.448105 -1.195009 17 8 0 -2.083332 1.077361 -0.527638 18 1 0 -0.716335 2.135472 1.331710 19 1 0 -0.688541 -1.497239 2.158615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344645 0.000000 3 C 2.484852 1.486065 0.000000 4 C 2.940953 2.487742 1.347185 0.000000 5 H 2.635220 2.186352 3.497832 4.659527 0.000000 6 H 1.081049 2.138353 3.485817 4.021892 2.433619 7 C 2.440052 1.471771 2.525891 3.782611 1.090518 8 C 3.778289 2.524212 1.472243 2.443918 3.922905 9 H 2.704234 2.775932 2.145159 1.080596 4.926482 10 C 4.214591 2.870919 2.467454 3.677172 3.440698 11 C 3.673624 2.467732 2.875363 4.222062 2.130539 12 H 4.656863 3.497151 2.187820 2.640888 5.012882 13 H 5.301870 3.959021 3.468948 4.575101 4.305660 14 H 4.571567 3.469034 3.962404 5.308370 2.494442 15 S 3.589384 3.492242 3.081523 2.778370 5.164882 16 O 4.548610 4.080897 3.457712 3.408251 5.546994 17 O 2.800482 3.165950 3.361599 3.245844 4.565530 18 H 1.081938 2.146005 2.774616 2.701594 3.717074 19 H 4.021041 3.486117 2.137459 1.080163 5.612798 6 7 8 9 10 6 H 0.000000 7 C 2.699763 0.000000 8 C 4.661637 2.832489 0.000000 9 H 3.728044 4.223186 3.453772 0.000000 10 C 4.873665 2.436214 1.347296 4.601873 0.000000 11 C 4.041760 1.347013 2.439568 4.922872 1.457550 12 H 5.612160 3.922534 1.090122 3.720041 2.130070 13 H 5.933059 3.392645 2.133646 5.561595 1.089517 14 H 4.762157 2.134231 3.394807 6.006018 2.183987 15 S 4.364290 4.525561 3.898191 2.857371 4.772077 16 O 5.319518 4.802295 3.732525 3.853374 4.468725 17 O 3.333764 4.193309 4.459852 2.998114 5.155471 18 H 1.800473 3.453554 4.221875 2.090320 4.919444 19 H 5.101916 4.663170 2.700169 1.801782 4.042690 11 12 13 14 15 11 C 0.000000 12 H 3.442531 0.000000 13 H 2.183775 2.491750 0.000000 14 H 1.088506 4.305892 2.458503 0.000000 15 S 5.050314 4.162324 5.598897 5.995213 0.000000 16 O 4.967653 3.821201 5.078626 5.807093 1.409438 17 O 5.040523 4.993157 6.107225 5.941813 1.412237 18 H 4.602620 4.926921 6.003396 5.562010 3.339194 19 H 4.878138 2.436743 4.762771 5.936513 3.176011 16 17 18 19 16 O 0.000000 17 O 2.624882 0.000000 18 H 4.522816 2.538790 0.000000 19 H 3.541350 3.973659 3.725740 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5136740 0.7278068 0.6306572 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1848891243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 -0.000021 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118286552969E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.41D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000531830 0.000251030 0.000194964 2 6 0.000407309 0.000155601 0.000166434 3 6 0.000218283 0.000173253 0.000094862 4 6 0.000302758 0.000318497 0.000242006 5 1 0.000058443 -0.000005913 0.000038698 6 1 0.000060443 0.000014986 0.000031358 7 6 0.000480504 0.000038695 0.000241401 8 6 -0.000053377 0.000053678 -0.000094705 9 1 0.000036529 0.000033194 0.000023906 10 6 -0.000049856 -0.000062032 -0.000135236 11 6 0.000226845 -0.000059576 0.000088891 12 1 -0.000020765 0.000011629 -0.000020475 13 1 -0.000027719 -0.000004745 -0.000023290 14 1 0.000020701 -0.000013051 0.000010799 15 16 -0.000899070 -0.000531959 -0.000496542 16 8 -0.000163813 -0.000132962 -0.000300748 17 8 -0.001189637 -0.000300004 -0.000095309 18 1 0.000042743 0.000028430 0.000009764 19 1 0.000017847 0.000031250 0.000023222 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189637 RMS 0.000275950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007787221 at pt 143 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 5.31471 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189734 2.162972 0.727018 2 6 0 0.936933 1.079242 0.453277 3 6 0 0.608240 -0.274132 0.972141 4 6 0 -0.440344 -0.507994 1.784591 5 1 0 2.350393 2.200807 -0.781477 6 1 0 0.406559 3.147450 0.336676 7 6 0 2.117631 1.199610 -0.417287 8 6 0 1.474081 -1.385644 0.544822 9 1 0 -1.075981 0.269314 2.183829 10 6 0 2.535976 -1.195497 -0.262212 11 6 0 2.868575 0.134409 -0.757570 12 1 0 1.211685 -2.376382 0.916271 13 1 0 3.176620 -2.019763 -0.573948 14 1 0 3.737151 0.224151 -1.407493 15 16 0 -2.161030 -0.332602 -0.409226 16 8 0 -1.827924 -1.450325 -1.200130 17 8 0 -2.103276 1.072919 -0.529030 18 1 0 -0.706126 2.142234 1.333296 19 1 0 -0.684218 -1.489266 2.164422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344512 0.000000 3 C 2.484896 1.486230 0.000000 4 C 2.941007 2.487691 1.346958 0.000000 5 H 2.635420 2.186412 3.497942 4.659455 0.000000 6 H 1.081006 2.138311 3.485930 4.021936 2.434110 7 C 2.440141 1.471876 2.526002 3.782515 1.090508 8 C 3.778283 2.524396 1.472325 2.443833 3.922961 9 H 2.703752 2.775358 2.144789 1.080571 4.925824 10 C 4.214587 2.871115 2.467530 3.677029 3.440778 11 C 3.673590 2.467813 2.875399 4.221873 2.130513 12 H 4.656816 3.497312 2.187858 2.640844 5.012949 13 H 5.301819 3.959195 3.469034 4.574995 4.305686 14 H 4.571579 3.469131 3.962452 5.308192 2.494426 15 S 3.611791 3.512063 3.095230 2.793627 5.187453 16 O 4.565169 4.095962 3.469450 3.423730 5.564564 17 O 2.832626 3.194971 3.379405 3.258446 4.601199 18 H 1.081928 2.145700 2.774313 2.701484 3.717258 19 H 4.021041 3.486170 2.137413 1.080111 5.612827 6 7 8 9 10 6 H 0.000000 7 C 2.700057 0.000000 8 C 4.661745 2.832552 0.000000 9 H 3.727406 4.222607 3.453700 0.000000 10 C 4.873835 2.436308 1.347249 4.601632 0.000000 11 C 4.041944 1.346982 2.439550 4.922352 1.457618 12 H 5.612207 3.922605 1.090131 3.720192 2.130037 13 H 5.933175 3.392693 2.133634 5.561459 1.089505 14 H 4.762420 2.134214 3.394770 6.005487 2.184008 15 S 4.388581 4.544742 3.902965 2.874642 4.777872 16 O 5.337998 4.816888 3.735275 3.869594 4.470822 17 O 3.369332 4.224287 4.471597 3.010103 5.171031 18 H 1.800493 3.453504 4.221483 2.089983 4.919077 19 H 5.101919 4.663222 2.700388 1.801793 4.042834 11 12 13 14 15 11 C 0.000000 12 H 3.442542 0.000000 13 H 2.183819 2.491766 0.000000 14 H 1.088521 4.305883 2.458484 0.000000 15 S 5.063237 4.160431 5.600371 6.007916 0.000000 16 O 4.976379 3.817847 5.075611 5.815233 1.409182 17 O 5.064814 4.997554 6.119151 5.966799 1.411800 18 H 4.602344 4.926439 6.002959 5.561805 3.358265 19 H 4.878186 2.437070 4.763000 5.936572 3.184731 16 17 18 19 16 O 0.000000 17 O 2.625444 0.000000 18 H 4.536867 2.561976 0.000000 19 H 3.553842 3.979096 3.725459 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5101496 0.7235172 0.6271238 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8333397644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 -0.000015 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119618838465E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000481336 0.000227991 0.000156338 2 6 0.000373304 0.000142290 0.000142303 3 6 0.000193471 0.000158721 0.000072385 4 6 0.000265625 0.000292311 0.000198862 5 1 0.000054394 -0.000007026 0.000036736 6 1 0.000054567 0.000013015 0.000026280 7 6 0.000450686 0.000034460 0.000226267 8 6 -0.000057509 0.000050576 -0.000098456 9 1 0.000033606 0.000030148 0.000020834 10 6 -0.000039712 -0.000052366 -0.000118159 11 6 0.000223452 -0.000054584 0.000098887 12 1 -0.000020321 0.000012339 -0.000021158 13 1 -0.000024875 -0.000003184 -0.000020280 14 1 0.000020968 -0.000012185 0.000012863 15 16 -0.000823495 -0.000491485 -0.000417720 16 8 -0.000151198 -0.000108340 -0.000279293 17 8 -0.001087875 -0.000287686 -0.000061752 18 1 0.000038937 0.000026221 0.000006635 19 1 0.000014638 0.000028786 0.000018428 ------------------------------------------------------------------- Cartesian Forces: Max 0.001087875 RMS 0.000251220 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 45 Maximum DWI gradient std dev = 0.008570872 at pt 143 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 5.58045 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.201622 2.168466 0.730670 2 6 0 0.945901 1.082937 0.456678 3 6 0 0.612688 -0.270133 0.973860 4 6 0 -0.433949 -0.500811 1.789387 5 1 0 2.366924 2.202137 -0.771628 6 1 0 0.422797 3.153140 0.343385 7 6 0 2.128655 1.200739 -0.411607 8 6 0 1.472725 -1.384554 0.542167 9 1 0 -1.067109 0.278405 2.188790 10 6 0 2.534992 -1.197050 -0.264927 11 6 0 2.874548 0.133070 -0.755146 12 1 0 1.205461 -2.375238 0.910299 13 1 0 3.170992 -2.023503 -0.580322 14 1 0 3.744242 0.220879 -1.403861 15 16 0 -2.168637 -0.337481 -0.412866 16 8 0 -1.830703 -1.452342 -1.205352 17 8 0 -2.123276 1.068330 -0.529954 18 1 0 -0.696045 2.149083 1.334301 19 1 0 -0.680336 -1.481293 2.169498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344394 0.000000 3 C 2.484931 1.486374 0.000000 4 C 2.941066 2.487641 1.346754 0.000000 5 H 2.635634 2.186470 3.498027 4.659358 0.000000 6 H 1.080967 2.138273 3.486022 4.021976 2.434602 7 C 2.440236 1.471973 2.526091 3.782405 1.090498 8 C 3.778252 2.524553 1.472398 2.443760 3.923010 9 H 2.703354 2.774831 2.144450 1.080551 4.925180 10 C 4.214562 2.871283 2.467594 3.676896 3.440853 11 C 3.673557 2.467883 2.875421 4.221683 2.130491 12 H 4.656738 3.497444 2.187895 2.640822 5.013007 13 H 5.301742 3.959340 3.469108 4.574901 4.305713 14 H 4.571594 3.469217 3.962484 5.308008 2.494416 15 S 3.633947 3.531861 3.108587 2.808155 5.210536 16 O 4.581351 4.110902 3.480911 3.438719 5.582419 17 O 2.864371 3.223895 3.396828 3.270377 4.637437 18 H 1.081920 2.145431 2.774041 2.701431 3.717463 19 H 4.021047 3.486212 2.137375 1.080063 5.612813 6 7 8 9 10 6 H 0.000000 7 C 2.700340 0.000000 8 C 4.661816 2.832608 0.000000 9 H 3.726854 4.222046 3.453629 0.000000 10 C 4.873968 2.436394 1.347208 4.601393 0.000000 11 C 4.042112 1.346956 2.439531 4.921843 1.457681 12 H 5.612211 3.922668 1.090140 3.720340 2.130008 13 H 5.933249 3.392737 2.133624 5.561318 1.089493 14 H 4.762669 2.134201 3.394735 6.004959 2.184028 15 S 4.412695 4.564301 3.907424 2.891589 4.783813 16 O 5.356053 4.831706 3.737787 3.885712 4.473127 17 O 3.404650 4.255638 4.483001 3.021760 5.186679 18 H 1.800514 3.453474 4.221093 2.089803 4.918713 19 H 5.101917 4.663242 2.700599 1.801805 4.042963 11 12 13 14 15 11 C 0.000000 12 H 3.442552 0.000000 13 H 2.183861 2.491782 0.000000 14 H 1.088535 4.305875 2.458471 0.000000 15 S 5.076641 4.157855 5.601995 6.021293 0.000000 16 O 4.985539 3.813923 5.072853 5.824009 1.408953 17 O 5.089564 5.001297 6.131169 5.992466 1.411407 18 H 4.602090 4.925949 6.002519 5.561623 3.376998 19 H 4.878208 2.437406 4.763216 5.936596 3.192483 16 17 18 19 16 O 0.000000 17 O 2.625937 0.000000 18 H 4.550554 2.584659 0.000000 19 H 3.565641 3.983678 3.725242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5070555 0.7192579 0.6235584 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4894964015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000533 0.000283 0.000201 Rot= 1.000000 -0.000009 -0.000010 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120833236655E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.69D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.68D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000434196 0.000206450 0.000121870 2 6 0.000341767 0.000129761 0.000120833 3 6 0.000171462 0.000145024 0.000053194 4 6 0.000233228 0.000267707 0.000162063 5 1 0.000050491 -0.000008094 0.000035005 6 1 0.000049132 0.000011187 0.000021889 7 6 0.000422240 0.000030680 0.000212607 8 6 -0.000059690 0.000047645 -0.000100745 9 1 0.000030929 0.000027216 0.000018005 10 6 -0.000030616 -0.000043576 -0.000103163 11 6 0.000218832 -0.000050308 0.000106621 12 1 -0.000019604 0.000013113 -0.000021632 13 1 -0.000022245 -0.000001776 -0.000017663 14 1 0.000020892 -0.000011451 0.000014594 15 16 -0.000754811 -0.000452311 -0.000350976 16 8 -0.000140228 -0.000086865 -0.000258162 17 8 -0.000993257 -0.000274980 -0.000032286 18 1 0.000035308 0.000024034 0.000003537 19 1 0.000011975 0.000026546 0.000014409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993257 RMS 0.000228821 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009520762 at pt 143 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 5.84619 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213354 2.173919 0.733738 2 6 0 0.954892 1.086621 0.459842 3 6 0 0.617011 -0.266112 0.975234 4 6 0 -0.427805 -0.493609 1.793681 5 1 0 2.383907 2.203423 -0.761457 6 1 0 0.438872 3.158716 0.349384 7 6 0 2.139986 1.201857 -0.405745 8 6 0 1.471193 -1.383433 0.539214 9 1 0 -1.058259 0.287543 2.193538 10 6 0 2.534155 -1.198544 -0.267507 11 6 0 2.880947 0.131760 -0.752300 12 1 0 1.198806 -2.374061 0.903745 13 1 0 3.165548 -2.027156 -0.586440 14 1 0 3.752030 0.217645 -1.399429 15 16 0 -2.176289 -0.342432 -0.416202 16 8 0 -1.833527 -1.454154 -1.210655 17 8 0 -2.143290 1.063606 -0.530385 18 1 0 -0.686185 2.155968 1.334610 19 1 0 -0.676859 -1.473335 2.173877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344290 0.000000 3 C 2.484957 1.486499 0.000000 4 C 2.941135 2.487591 1.346570 0.000000 5 H 2.635865 2.186528 3.498089 4.659232 0.000000 6 H 1.080930 2.138236 3.486096 4.022015 2.435100 7 C 2.440336 1.472062 2.526161 3.782279 1.090488 8 C 3.778195 2.524685 1.472463 2.443700 3.923052 9 H 2.703041 2.774348 2.144138 1.080535 4.924541 10 C 4.214513 2.871426 2.467646 3.676770 3.440922 11 C 3.673524 2.467941 2.875427 4.221487 2.130474 12 H 4.656624 3.497551 2.187932 2.640824 5.013056 13 H 5.301637 3.959458 3.469170 4.574814 4.305740 14 H 4.571613 3.469292 3.962498 5.307811 2.494411 15 S 3.655788 3.551611 3.121609 2.821992 5.234117 16 O 4.597098 4.125698 3.492090 3.453222 5.600572 17 O 2.895613 3.252662 3.413840 3.281630 4.674194 18 H 1.081915 2.145194 2.773796 2.701438 3.717690 19 H 4.021063 3.486245 2.137343 1.080018 5.612757 6 7 8 9 10 6 H 0.000000 7 C 2.700612 0.000000 8 C 4.661849 2.832659 0.000000 9 H 3.726384 4.221494 3.453560 0.000000 10 C 4.874062 2.436474 1.347172 4.601156 0.000000 11 C 4.042264 1.346934 2.439514 4.921339 1.457738 12 H 5.612168 3.922725 1.090147 3.720490 2.129983 13 H 5.933278 3.392779 2.133615 5.561174 1.089482 14 H 4.762904 2.134190 3.394703 6.004430 2.184047 15 S 4.436579 4.584230 3.911601 2.908196 4.789919 16 O 5.373648 4.846760 3.740082 3.901677 4.475658 17 O 3.439628 4.287318 4.494055 3.033038 5.202396 18 H 1.800535 3.453463 4.220698 2.089786 4.918346 19 H 5.101914 4.663231 2.700803 1.801817 4.043078 11 12 13 14 15 11 C 0.000000 12 H 3.442561 0.000000 13 H 2.183902 2.491800 0.000000 14 H 1.088548 4.305869 2.458463 0.000000 15 S 5.090527 4.154641 5.603793 6.035345 0.000000 16 O 4.995146 3.809457 5.070378 5.833438 1.408747 17 O 5.114738 5.004387 6.143266 6.018778 1.411053 18 H 4.601852 4.925444 6.002067 5.561458 3.395255 19 H 4.878200 2.437758 4.763419 5.936581 3.199334 16 17 18 19 16 O 0.000000 17 O 2.626374 0.000000 18 H 4.563743 2.606648 0.000000 19 H 3.576773 3.987421 3.725090 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5043961 0.7150296 0.6199660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1536249018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000534 0.000284 0.000184 Rot= 1.000000 -0.000007 -0.000005 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121940511136E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000390002 0.000186231 0.000090826 2 6 0.000312520 0.000117976 0.000101699 3 6 0.000152001 0.000132092 0.000036895 4 6 0.000205034 0.000244585 0.000130811 5 1 0.000046736 -0.000009138 0.000033514 6 1 0.000044058 0.000009490 0.000018041 7 6 0.000395161 0.000027313 0.000200347 8 6 -0.000060207 0.000044851 -0.000101851 9 1 0.000028479 0.000024409 0.000015427 10 6 -0.000022487 -0.000035550 -0.000090015 11 6 0.000213248 -0.000046643 0.000112514 12 1 -0.000018655 0.000013937 -0.000021931 13 1 -0.000019833 -0.000000496 -0.000015400 14 1 0.000020517 -0.000010832 0.000016058 15 16 -0.000692415 -0.000414672 -0.000294316 16 8 -0.000130730 -0.000067995 -0.000237682 17 8 -0.000905088 -0.000261937 -0.000006461 18 1 0.000031877 0.000021884 0.000000474 19 1 0.000009781 0.000024494 0.000011051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905088 RMS 0.000208474 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010661825 at pt 143 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 6.11194 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224878 2.179306 0.736173 2 6 0 0.963889 1.090282 0.462759 3 6 0 0.621211 -0.262083 0.976265 4 6 0 -0.421893 -0.486410 1.797492 5 1 0 2.401343 2.204669 -0.750922 6 1 0 0.454732 3.164160 0.354641 7 6 0 2.151622 1.202964 -0.399681 8 6 0 1.469505 -1.382283 0.535964 9 1 0 -1.049442 0.296700 2.198058 10 6 0 2.533478 -1.199977 -0.269957 11 6 0 2.887775 0.130483 -0.749023 12 1 0 1.191754 -2.372850 0.896614 13 1 0 3.160307 -2.030712 -0.592315 14 1 0 3.760516 0.214456 -1.394188 15 16 0 -2.183993 -0.347439 -0.419248 16 8 0 -1.836411 -1.455759 -1.216026 17 8 0 -2.163276 1.058765 -0.530298 18 1 0 -0.676649 2.162837 1.334094 19 1 0 -0.673752 -1.465408 2.177596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344198 0.000000 3 C 2.484976 1.486609 0.000000 4 C 2.941217 2.487542 1.346404 0.000000 5 H 2.636113 2.186584 3.498128 4.659075 0.000000 6 H 1.080896 2.138201 3.486154 4.022059 2.435608 7 C 2.440440 1.472144 2.526212 3.782134 1.090478 8 C 3.778108 2.524794 1.472520 2.443651 3.923088 9 H 2.702815 2.773903 2.143852 1.080524 4.923895 10 C 4.214438 2.871544 2.467687 3.676648 3.440988 11 C 3.673487 2.467989 2.875420 4.221280 2.130461 12 H 4.656471 3.497633 2.187968 2.640851 5.013098 13 H 5.301497 3.959550 3.469222 4.574736 4.305767 14 H 4.571631 3.469358 3.962496 5.307597 2.494412 15 S 3.677241 3.571294 3.134312 2.835180 5.258190 16 O 4.612342 4.140329 3.502986 3.467245 5.619040 17 O 2.926234 3.281207 3.430414 3.292201 4.711424 18 H 1.081912 2.144986 2.773575 2.701508 3.717940 19 H 4.021092 3.486271 2.137316 1.079976 5.612654 6 7 8 9 10 6 H 0.000000 7 C 2.700875 0.000000 8 C 4.661844 2.832705 0.000000 9 H 3.725997 4.220945 3.453496 0.000000 10 C 4.874116 2.436549 1.347139 4.600919 0.000000 11 C 4.042397 1.346914 2.439497 4.920833 1.457791 12 H 5.612078 3.922776 1.090154 3.720647 2.129963 13 H 5.933259 3.392818 2.133609 5.561027 1.089472 14 H 4.763126 2.134182 3.394672 6.003890 2.184065 15 S 4.460169 4.604529 3.915530 2.924451 4.796211 16 O 5.390732 4.862061 3.742185 3.917449 4.478437 17 O 3.474158 4.319282 4.504745 3.043895 5.218159 18 H 1.800556 3.453469 4.220292 2.089946 4.917968 19 H 5.101916 4.663186 2.701003 1.801829 4.043179 11 12 13 14 15 11 C 0.000000 12 H 3.442570 0.000000 13 H 2.183940 2.491820 0.000000 14 H 1.088561 4.305864 2.458461 0.000000 15 S 5.104899 4.150837 5.605792 6.050076 0.000000 16 O 5.005217 3.804483 5.068213 5.843540 1.408559 17 O 5.140299 5.006824 6.155424 6.045699 1.410734 18 H 4.601626 4.924914 6.001594 5.561308 3.412884 19 H 4.878160 2.438130 4.763611 5.936524 3.205352 16 17 18 19 16 O 0.000000 17 O 2.626765 0.000000 18 H 4.576286 2.627735 0.000000 19 H 3.587274 3.990340 3.725005 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021775 0.7108324 0.6163511 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8259907670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 0.000001 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122950216435E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000348450 0.000167182 0.000062618 2 6 0.000285391 0.000106920 0.000084562 3 6 0.000134820 0.000119875 0.000023105 4 6 0.000180566 0.000222854 0.000104371 5 1 0.000043113 -0.000010186 0.000032244 6 1 0.000039304 0.000007923 0.000014637 7 6 0.000369408 0.000024337 0.000189420 8 6 -0.000059328 0.000042150 -0.000102045 9 1 0.000026247 0.000021740 0.000013107 10 6 -0.000015222 -0.000028198 -0.000078476 11 6 0.000206969 -0.000043498 0.000116960 12 1 -0.000017522 0.000014798 -0.000022103 13 1 -0.000017613 0.000000674 -0.000013438 14 1 0.000019887 -0.000010315 0.000017325 15 16 -0.000635717 -0.000378743 -0.000246049 16 8 -0.000122549 -0.000051282 -0.000218074 17 8 -0.000822874 -0.000248614 0.000016137 18 1 0.000028678 0.000019780 -0.000002558 19 1 0.000007993 0.000022603 0.000008258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822874 RMS 0.000189951 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012026550 at pt 191 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 6.37768 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236134 2.184599 0.737912 2 6 0 0.972871 1.093907 0.465418 3 6 0 0.625293 -0.258058 0.976955 4 6 0 -0.416195 -0.479235 1.800837 5 1 0 2.419229 2.205876 -0.739974 6 1 0 0.470310 3.169452 0.359107 7 6 0 2.163563 1.204061 -0.393391 8 6 0 1.467682 -1.381107 0.532421 9 1 0 -1.040663 0.305844 2.202343 10 6 0 2.532975 -1.201345 -0.272280 11 6 0 2.895038 0.129242 -0.745303 12 1 0 1.184341 -2.371604 0.888907 13 1 0 3.155290 -2.034162 -0.597961 14 1 0 3.769709 0.211320 -1.388112 15 16 0 -2.191755 -0.352483 -0.422014 16 8 0 -1.839372 -1.457149 -1.221451 17 8 0 -2.183189 1.053822 -0.529664 18 1 0 -0.667547 2.169633 1.332614 19 1 0 -0.670974 -1.457530 2.180692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344115 0.000000 3 C 2.484987 1.486704 0.000000 4 C 2.941318 2.487493 1.346253 0.000000 5 H 2.636381 2.186641 3.498146 4.658881 0.000000 6 H 1.080864 2.138167 3.486199 4.022113 2.436133 7 C 2.440550 1.472220 2.526245 3.781966 1.090467 8 C 3.777988 2.524880 1.472572 2.443613 3.923120 9 H 2.702682 2.773494 2.143588 1.080516 4.923231 10 C 4.214330 2.871637 2.467717 3.676528 3.441050 11 C 3.673444 2.468025 2.875398 4.221059 2.130453 12 H 4.656273 3.497689 2.188004 2.640908 5.013135 13 H 5.301318 3.959614 3.469264 4.574662 4.305795 14 H 4.571648 3.469414 3.962476 5.307359 2.494420 15 S 3.698223 3.590882 3.146710 2.847762 5.282752 16 O 4.627002 4.154771 3.513599 3.480801 5.637841 17 O 2.956099 3.309457 3.446520 3.302085 4.749075 18 H 1.081912 2.144805 2.773375 2.701650 3.718215 19 H 4.021139 3.486290 2.137293 1.079936 5.612502 6 7 8 9 10 6 H 0.000000 7 C 2.701133 0.000000 8 C 4.661799 2.832749 0.000000 9 H 3.725696 4.220390 3.453438 0.000000 10 C 4.874126 2.436618 1.347110 4.600680 0.000000 11 C 4.042512 1.346898 2.439482 4.920319 1.457841 12 H 5.611936 3.922823 1.090160 3.720817 2.129947 13 H 5.933186 3.392854 2.133604 5.560876 1.089463 14 H 4.763334 2.134177 3.394642 6.003331 2.184083 15 S 4.483388 4.625196 3.919246 2.940350 4.802713 16 O 5.407239 4.877623 3.744123 3.932994 4.481493 17 O 3.508113 4.351481 4.515059 3.054292 5.233949 18 H 1.800576 3.453492 4.219865 2.090300 4.917572 19 H 5.101927 4.663106 2.701201 1.801839 4.043264 11 12 13 14 15 11 C 0.000000 12 H 3.442580 0.000000 13 H 2.183977 2.491844 0.000000 14 H 1.088573 4.305861 2.458463 0.000000 15 S 5.119769 4.146490 5.608020 6.065498 0.000000 16 O 5.015774 3.799036 5.066393 5.854345 1.408389 17 O 5.166211 5.008607 6.167631 6.073198 1.410446 18 H 4.601407 4.924347 6.001091 5.561167 3.429723 19 H 4.878086 2.438530 4.763791 5.936420 3.210605 16 17 18 19 16 O 0.000000 17 O 2.627119 0.000000 18 H 4.588025 2.647694 0.000000 19 H 3.597183 3.992457 3.724991 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004091 0.7066661 0.6127186 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5068930025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000535 0.000282 0.000147 Rot= 1.000000 -0.000003 0.000007 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123870982089E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.15D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000309346 0.000149159 0.000036787 2 6 0.000260198 0.000096617 0.000069115 3 6 0.000119656 0.000108324 0.000011467 4 6 0.000159401 0.000202442 0.000082086 5 1 0.000039609 -0.000011251 0.000031191 6 1 0.000034833 0.000006482 0.000011596 7 6 0.000344920 0.000021735 0.000179734 8 6 -0.000057322 0.000039509 -0.000101605 9 1 0.000024218 0.000019211 0.000011030 10 6 -0.000008682 -0.000021429 -0.000068289 11 6 0.000200269 -0.000040827 0.000120315 12 1 -0.000016239 0.000015693 -0.000022191 13 1 -0.000015571 0.000001745 -0.000011742 14 1 0.000019039 -0.000009894 0.000018461 15 16 -0.000584171 -0.000344684 -0.000204775 16 8 -0.000115562 -0.000036355 -0.000199474 17 8 -0.000746266 -0.000235061 0.000035898 18 1 0.000025766 0.000017731 -0.000005562 19 1 0.000006559 0.000020852 0.000005958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746266 RMS 0.000173081 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013649356 at pt 191 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 6.64341 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.247050 2.189765 0.738879 2 6 0 0.981815 1.097481 0.467803 3 6 0 0.629259 -0.254055 0.977304 4 6 0 -0.410689 -0.472108 1.803734 5 1 0 2.437567 2.207048 -0.728562 6 1 0 0.485529 3.174565 0.362715 7 6 0 2.175809 1.205146 -0.386848 8 6 0 1.465746 -1.379908 0.528579 9 1 0 -1.031921 0.314939 2.206387 10 6 0 2.532664 -1.202644 -0.274476 11 6 0 2.902744 0.128042 -0.741119 12 1 0 1.176598 -2.370325 0.880614 13 1 0 3.150524 -2.037494 -0.603388 14 1 0 3.779624 0.208250 -1.381167 15 16 0 -2.199582 -0.357545 -0.424506 16 8 0 -1.842427 -1.458312 -1.226921 17 8 0 -2.202976 1.048799 -0.528451 18 1 0 -0.658994 2.176297 1.330016 19 1 0 -0.668478 -1.449722 2.183203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344040 0.000000 3 C 2.484992 1.486788 0.000000 4 C 2.941446 2.487446 1.346115 0.000000 5 H 2.636673 2.186697 3.498141 4.658644 0.000000 6 H 1.080834 2.138134 3.486232 4.022184 2.436683 7 C 2.440665 1.472291 2.526261 3.781772 1.090456 8 C 3.777831 2.524943 1.472619 2.443589 3.923149 9 H 2.702650 2.773117 2.143343 1.080510 4.922535 10 C 4.214185 2.871705 2.467736 3.676407 3.441110 11 C 3.673391 2.468050 2.875362 4.220816 2.130450 12 H 4.656025 3.497718 2.188042 2.640995 5.013166 13 H 5.301090 3.959649 3.469296 4.574594 4.305824 14 H 4.571660 3.469461 3.962437 5.307090 2.494435 15 S 3.718636 3.610346 3.158816 2.859775 5.307799 16 O 4.640986 4.168994 3.523929 3.493901 5.656994 17 O 2.985055 3.337332 3.462121 3.311275 4.787089 18 H 1.081915 2.144646 2.773196 2.701873 3.718518 19 H 4.021210 3.486303 2.137273 1.079899 5.612296 6 7 8 9 10 6 H 0.000000 7 C 2.701389 0.000000 8 C 4.661711 2.832790 0.000000 9 H 3.725485 4.219818 3.453387 0.000000 10 C 4.874087 2.436683 1.347084 4.600435 0.000000 11 C 4.042607 1.346883 2.439469 4.919787 1.457889 12 H 5.611737 3.922865 1.090166 3.721004 2.129936 13 H 5.933052 3.392886 2.133600 5.560721 1.089454 14 H 4.763529 2.134173 3.394615 6.002740 2.184101 15 S 4.506144 4.646231 3.922782 2.955886 4.809454 16 O 5.423087 4.893460 3.745923 3.948283 4.484857 17 O 3.541344 4.383862 4.524981 3.064190 5.249741 18 H 1.800595 3.453529 4.219409 2.090874 4.917145 19 H 5.101954 4.662988 2.701400 1.801849 4.043333 11 12 13 14 15 11 C 0.000000 12 H 3.442591 0.000000 13 H 2.184013 2.491871 0.000000 14 H 1.088584 4.305862 2.458470 0.000000 15 S 5.135150 4.141644 5.610513 6.081630 0.000000 16 O 5.026845 3.793150 5.064959 5.865891 1.408232 17 O 5.192436 5.009730 6.179869 6.101242 1.410184 18 H 4.601187 4.923732 6.000543 5.561030 3.445593 19 H 4.877973 2.438966 4.763963 5.936263 3.215163 16 17 18 19 16 O 0.000000 17 O 2.627444 0.000000 18 H 4.598785 2.666276 0.000000 19 H 3.606546 3.993790 3.725055 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991038 0.7025311 0.6090737 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1967006252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 0.000012 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124710759748E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000272586 0.000132028 0.000012985 2 6 0.000236796 0.000087125 0.000055088 3 6 0.000106248 0.000097393 0.000001625 4 6 0.000141181 0.000183298 0.000063394 5 1 0.000036201 -0.000012345 0.000030340 6 1 0.000030621 0.000005162 0.000008855 7 6 0.000321623 0.000019511 0.000171220 8 6 -0.000054399 0.000036889 -0.000100773 9 1 0.000022389 0.000016833 0.000009191 10 6 -0.000002759 -0.000015162 -0.000059237 11 6 0.000193392 -0.000038601 0.000122893 12 1 -0.000014841 0.000016625 -0.000022236 13 1 -0.000013673 0.000002727 -0.000010268 14 1 0.000017998 -0.000009566 0.000019532 15 16 -0.000537288 -0.000312603 -0.000169325 16 8 -0.000109661 -0.000022924 -0.000181976 17 8 -0.000675033 -0.000221340 0.000053168 18 1 0.000023197 0.000015735 -0.000008555 19 1 0.000005422 0.000019217 0.000004077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675033 RMS 0.000157734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015580360 at pt 191 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 6.90915 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.257549 2.194766 0.738990 2 6 0 0.990692 1.100988 0.469893 3 6 0 0.633113 -0.250094 0.977307 4 6 0 -0.405352 -0.465060 1.806201 5 1 0 2.456349 2.208190 -0.716633 6 1 0 0.500298 3.179466 0.365383 7 6 0 2.188356 1.206219 -0.380027 8 6 0 1.463718 -1.378693 0.524435 9 1 0 -1.023214 0.323948 2.210190 10 6 0 2.532568 -1.203871 -0.276545 11 6 0 2.910906 0.126891 -0.736445 12 1 0 1.168561 -2.369019 0.871722 13 1 0 3.146042 -2.040696 -0.608603 14 1 0 3.790283 0.205260 -1.373304 15 16 0 -2.207478 -0.362602 -0.426724 16 8 0 -1.845598 -1.459233 -1.232426 17 8 0 -2.222581 1.043720 -0.526624 18 1 0 -0.651118 2.182763 1.326131 19 1 0 -0.666218 -1.442012 2.185167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343973 0.000000 3 C 2.484992 1.486860 0.000000 4 C 2.941607 2.487400 1.345988 0.000000 5 H 2.636994 2.186754 3.498111 4.658356 0.000000 6 H 1.080806 2.138101 3.486254 4.022278 2.437267 7 C 2.440787 1.472358 2.526259 3.781545 1.090445 8 C 3.777630 2.524984 1.472662 2.443577 3.923174 9 H 2.702730 2.772768 2.143116 1.080506 4.921791 10 C 4.213995 2.871746 2.467745 3.676281 3.441169 11 C 3.673325 2.468064 2.875309 4.220547 2.130451 12 H 4.655716 3.497721 2.188080 2.641120 5.013193 13 H 5.300805 3.959655 3.469319 4.574527 4.305854 14 H 4.571667 3.469498 3.962379 5.306782 2.494460 15 S 3.738366 3.629643 3.170634 2.871256 5.333320 16 O 4.654183 4.182961 3.533970 3.506556 5.676512 17 O 3.012927 3.364736 3.477176 3.319760 4.825399 18 H 1.081922 2.144509 2.773034 2.702190 3.718855 19 H 4.021310 3.486311 2.137254 1.079862 5.612027 6 7 8 9 10 6 H 0.000000 7 C 2.701644 0.000000 8 C 4.661575 2.832829 0.000000 9 H 3.725371 4.219219 3.453344 0.000000 10 C 4.873996 2.436744 1.347061 4.600181 0.000000 11 C 4.042681 1.346871 2.439458 4.919227 1.457935 12 H 5.611473 3.922905 1.090170 3.721216 2.129929 13 H 5.932849 3.392914 2.133597 5.560560 1.089445 14 H 4.763711 2.134172 3.394588 6.002106 2.184120 15 S 4.528325 4.667627 3.926171 2.971052 4.816464 16 O 5.438175 4.909583 3.747615 3.963288 4.488569 17 O 3.573675 4.416363 4.534491 3.073549 5.265514 18 H 1.800614 3.453582 4.218911 2.091700 4.916677 19 H 5.102002 4.662825 2.701604 1.801856 4.043386 11 12 13 14 15 11 C 0.000000 12 H 3.442605 0.000000 13 H 2.184048 2.491904 0.000000 14 H 1.088594 4.305865 2.458482 0.000000 15 S 5.151057 4.136340 5.613310 6.098493 0.000000 16 O 5.038464 3.786859 5.063963 5.878226 1.408088 17 O 5.218935 5.010190 6.192128 6.129798 1.409947 18 H 4.600961 4.923051 5.999935 5.560892 3.460295 19 H 4.877816 2.439446 4.764126 5.936045 3.219097 16 17 18 19 16 O 0.000000 17 O 2.627745 0.000000 18 H 4.608376 2.683210 0.000000 19 H 3.615407 3.994363 3.725206 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982784 0.6984287 0.6054225 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8958887722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 0.000018 0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125477025165E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.37D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000238113 0.000115632 -0.000009089 2 6 0.000215053 0.000078545 0.000042275 3 6 0.000094405 0.000087066 -0.000006702 4 6 0.000125557 0.000165379 0.000047768 5 1 0.000032879 -0.000013473 0.000029687 6 1 0.000026657 0.000003960 0.000006364 7 6 0.000299435 0.000017670 0.000163822 8 6 -0.000050736 0.000034282 -0.000099747 9 1 0.000020745 0.000014603 0.000007568 10 6 0.000002648 -0.000009339 -0.000051115 11 6 0.000186558 -0.000036806 0.000124947 12 1 -0.000013350 0.000017597 -0.000022275 13 1 -0.000011903 0.000003615 -0.000008989 14 1 0.000016777 -0.000009327 0.000020592 15 16 -0.000494675 -0.000282578 -0.000138728 16 8 -0.000104741 -0.000010778 -0.000165641 17 8 -0.000609003 -0.000207510 0.000068264 18 1 0.000021042 0.000013785 -0.000011556 19 1 0.000004541 0.000017678 0.000002554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609003 RMS 0.000143816 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017881786 at pt 287 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 7.17487 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267539 2.199561 0.738144 2 6 0 0.999466 1.104406 0.471661 3 6 0 0.636856 -0.246197 0.976960 4 6 0 -0.400163 -0.458123 1.808253 5 1 0 2.475560 2.209305 -0.704132 6 1 0 0.514508 3.184119 0.367014 7 6 0 2.201197 1.207280 -0.372899 8 6 0 1.461621 -1.377470 0.519981 9 1 0 -1.014540 0.332824 2.213755 10 6 0 2.532713 -1.205019 -0.278480 11 6 0 2.919538 0.125798 -0.731249 12 1 0 1.160266 -2.367693 0.862210 13 1 0 3.141885 -2.043750 -0.613606 14 1 0 3.801712 0.202370 -1.364464 15 16 0 -2.215446 -0.367632 -0.428667 16 8 0 -1.848905 -1.459893 -1.237956 17 8 0 -2.241937 1.038612 -0.524146 18 1 0 -0.644052 2.188958 1.320784 19 1 0 -0.664144 -1.434432 2.186621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343910 0.000000 3 C 2.484987 1.486923 0.000000 4 C 2.941810 2.487355 1.345871 0.000000 5 H 2.637350 2.186811 3.498055 4.658007 0.000000 6 H 1.080779 2.138069 3.486268 4.022402 2.437898 7 C 2.440916 1.472420 2.526238 3.781278 1.090433 8 C 3.777378 2.525002 1.472701 2.443580 3.923198 9 H 2.702936 2.772445 2.142904 1.080504 4.920980 10 C 4.213752 2.871759 2.467741 3.676148 3.441228 11 C 3.673243 2.468065 2.875239 4.220242 2.130458 12 H 4.655338 3.497694 2.188121 2.641286 5.013216 13 H 5.300451 3.959628 3.469333 4.574463 4.305886 14 H 4.571664 3.469526 3.962297 5.306424 2.494495 15 S 3.757279 3.648719 3.182162 2.882230 5.359293 16 O 4.666467 4.196623 3.543715 3.518776 5.696401 17 O 3.039515 3.391556 3.491633 3.327527 4.863918 18 H 1.081933 2.144391 2.772890 2.702618 3.719231 19 H 4.021446 3.486314 2.137237 1.079827 5.611685 6 7 8 9 10 6 H 0.000000 7 C 2.701903 0.000000 8 C 4.661386 2.832868 0.000000 9 H 3.725362 4.218580 3.453310 0.000000 10 C 4.873843 2.436802 1.347040 4.599913 0.000000 11 C 4.042732 1.346861 2.439449 4.918626 1.457980 12 H 5.611135 3.922941 1.090173 3.721458 2.129929 13 H 5.932566 3.392939 2.133596 5.560391 1.089436 14 H 4.763880 2.134173 3.394563 6.001413 2.184139 15 S 4.549801 4.689370 3.929444 2.985835 4.823773 16 O 5.452384 4.925999 3.749229 3.977978 4.492676 17 O 3.604906 4.448906 4.543567 3.082328 5.281242 18 H 1.800634 3.453649 4.218359 2.092819 4.916153 19 H 5.102078 4.662613 2.701816 1.801862 4.043420 11 12 13 14 15 11 C 0.000000 12 H 3.442622 0.000000 13 H 2.184082 2.491944 0.000000 14 H 1.088603 4.305873 2.458499 0.000000 15 S 5.167503 4.130622 5.616455 6.116111 0.000000 16 O 5.050666 3.780199 5.063466 5.891401 1.407954 17 O 5.245660 5.009978 6.204394 6.158826 1.409731 18 H 4.600722 4.922288 5.999250 5.560747 3.473616 19 H 4.877608 2.439982 4.764283 5.935756 3.222473 16 17 18 19 16 O 0.000000 17 O 2.628028 0.000000 18 H 4.616593 2.698203 0.000000 19 H 3.623815 3.994200 3.725457 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979539 0.6943613 0.6017726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6050772135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000529 0.000268 0.000082 Rot= 1.000000 0.000005 0.000025 0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126176934259E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000205922 0.000099798 -0.000029672 2 6 0.000194852 0.000071009 0.000030502 3 6 0.000083923 0.000077338 -0.000013762 4 6 0.000112232 0.000148652 0.000034752 5 1 0.000029623 -0.000014635 0.000029220 6 1 0.000022938 0.000002877 0.000004087 7 6 0.000278297 0.000016239 0.000157522 8 6 -0.000046445 0.000031661 -0.000098716 9 1 0.000019274 0.000012527 0.000006139 10 6 0.000007595 -0.000003904 -0.000043759 11 6 0.000179934 -0.000035436 0.000126681 12 1 -0.000011781 0.000018611 -0.000022331 13 1 -0.000010234 0.000004409 -0.000007872 14 1 0.000015372 -0.000009180 0.000021692 15 16 -0.000455984 -0.000254677 -0.000112226 16 8 -0.000100727 0.000000291 -0.000150478 17 8 -0.000548041 -0.000193669 0.000081482 18 1 0.000019378 0.000011867 -0.000014600 19 1 0.000003873 0.000016220 0.000001340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548041 RMS 0.000131262 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020632767 at pt 287 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 7.44059 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.276922 2.204102 0.736237 2 6 0 1.008097 1.107712 0.473076 3 6 0 0.640485 -0.242392 0.976253 4 6 0 -0.395100 -0.451340 1.809905 5 1 0 2.495173 2.210395 -0.691011 6 1 0 0.528037 3.188480 0.367497 7 6 0 2.214315 1.208328 -0.365440 8 6 0 1.459482 -1.376251 0.515209 9 1 0 -1.005897 0.341515 2.217083 10 6 0 2.533130 -1.206082 -0.280273 11 6 0 2.928653 0.124774 -0.725495 12 1 0 1.151753 -2.366360 0.852058 13 1 0 3.138104 -2.046637 -0.618391 14 1 0 3.813936 0.199605 -1.354581 15 16 0 -2.223482 -0.372606 -0.430328 16 8 0 -1.852371 -1.460269 -1.243500 17 8 0 -2.260967 1.033512 -0.520978 18 1 0 -0.637936 2.194802 1.313788 19 1 0 -0.662203 -1.427022 2.187601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343853 0.000000 3 C 2.484978 1.486978 0.000000 4 C 2.942065 2.487311 1.345761 0.000000 5 H 2.637747 2.186871 3.497970 4.657584 0.000000 6 H 1.080753 2.138037 3.486274 4.022563 2.438588 7 C 2.441055 1.472480 2.526197 3.780962 1.090419 8 C 3.777066 2.524994 1.472738 2.443599 3.923219 9 H 2.703287 2.772145 2.142704 1.080503 4.920082 10 C 4.213445 2.871742 2.467724 3.676005 3.441287 11 C 3.673138 2.468052 2.875147 4.219893 2.130472 12 H 4.654876 3.497634 2.188164 2.641501 5.013235 13 H 5.300015 3.959564 3.469336 4.574399 4.305921 14 H 4.571651 3.469542 3.962188 5.306005 2.494541 15 S 3.775224 3.667503 3.193389 2.892719 5.385680 16 O 4.677698 4.209921 3.553148 3.530561 5.716656 17 O 3.064596 3.417664 3.505432 3.334555 4.902533 18 H 1.081950 2.144291 2.772761 2.703178 3.719655 19 H 4.021626 3.486312 2.137220 1.079794 5.611259 6 7 8 9 10 6 H 0.000000 7 C 2.702172 0.000000 8 C 4.661135 2.832908 0.000000 9 H 3.725470 4.217885 3.453288 0.000000 10 C 4.873620 2.436857 1.347022 4.599626 0.000000 11 C 4.042758 1.346852 2.439444 4.917971 1.458025 12 H 5.610710 3.922976 1.090174 3.721739 2.129935 13 H 5.932190 3.392959 2.133597 5.560210 1.089427 14 H 4.764038 2.134177 3.394538 6.000643 2.184160 15 S 4.570417 4.711433 3.932629 3.000212 4.831413 16 O 5.465576 4.942706 3.750799 3.992315 4.497226 17 O 3.634806 4.481395 4.552184 3.090475 5.296894 18 H 1.800654 3.453733 4.217738 2.094280 4.915557 19 H 5.102187 4.662344 2.702040 1.801866 4.043435 11 12 13 14 15 11 C 0.000000 12 H 3.442644 0.000000 13 H 2.184117 2.491994 0.000000 14 H 1.088611 4.305885 2.458521 0.000000 15 S 5.184497 4.124534 5.619996 6.134499 0.000000 16 O 5.063486 3.773212 5.063540 5.905469 1.407829 17 O 5.272551 5.009093 6.216653 6.188274 1.409536 18 H 4.600462 4.921421 5.998466 5.560590 3.485324 19 H 4.877340 2.440588 4.764435 5.935384 3.225359 16 17 18 19 16 O 0.000000 17 O 2.628294 0.000000 18 H 4.623216 2.710939 0.000000 19 H 3.631812 3.993329 3.725822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981540 0.6903338 0.5981335 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3250599975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000525 0.000260 0.000056 Rot= 1.000000 0.000009 0.000031 0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126817435260E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.04D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176058 0.000084335 -0.000048958 2 6 0.000176083 0.000064691 0.000019624 3 6 0.000074640 0.000068219 -0.000019771 4 6 0.000100922 0.000133087 0.000023928 5 1 0.000026417 -0.000015819 0.000028927 6 1 0.000019463 0.000001904 0.000001992 7 6 0.000258132 0.000015231 0.000152307 8 6 -0.000041605 0.000029031 -0.000097813 9 1 0.000017964 0.000010609 0.000004887 10 6 0.000012125 0.000001161 -0.000037008 11 6 0.000173665 -0.000034454 0.000128250 12 1 -0.000010149 0.000019658 -0.000022420 13 1 -0.000008654 0.000005099 -0.000006902 14 1 0.000013777 -0.000009122 0.000022874 15 16 -0.000420955 -0.000228914 -0.000089184 16 8 -0.000097534 0.000010420 -0.000136500 17 8 -0.000492010 -0.000179921 0.000093104 18 1 0.000018286 0.000009958 -0.000017721 19 1 0.000003378 0.000014827 0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492010 RMS 0.000120026 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023927823 at pt 287 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 7.70629 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.285588 2.208332 0.733156 2 6 0 1.016532 1.110877 0.474104 3 6 0 0.643997 -0.238711 0.975177 4 6 0 -0.390147 -0.444757 1.811170 5 1 0 2.515137 2.211464 -0.677229 6 1 0 0.540748 3.192501 0.366714 7 6 0 2.227681 1.209362 -0.357631 8 6 0 1.457330 -1.375049 0.510114 9 1 0 -0.997289 0.349962 2.220175 10 6 0 2.533852 -1.207052 -0.281911 11 6 0 2.938258 0.123832 -0.719150 12 1 0 1.143073 -2.365034 0.841249 13 1 0 3.134758 -2.049333 -0.622944 14 1 0 3.826973 0.196993 -1.343587 15 16 0 -2.231578 -0.377493 -0.431697 16 8 0 -1.856017 -1.460336 -1.249044 17 8 0 -2.279579 1.028458 -0.517083 18 1 0 -0.632911 2.200207 1.304960 19 1 0 -0.660342 -1.419832 2.188143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343799 0.000000 3 C 2.484965 1.487025 0.000000 4 C 2.942383 2.487266 1.345658 0.000000 5 H 2.638197 2.186933 3.497851 4.657072 0.000000 6 H 1.080729 2.138004 3.486273 4.022769 2.439356 7 C 2.441205 1.472536 2.526132 3.780586 1.090405 8 C 3.776684 2.524960 1.472772 2.443637 3.923240 9 H 2.703801 2.771865 2.142517 1.080502 4.919073 10 C 4.213063 2.871691 2.467692 3.675847 3.441348 11 C 3.673008 2.468023 2.875032 4.219489 2.130492 12 H 4.654315 3.497537 2.188210 2.641775 5.013250 13 H 5.299480 3.959460 3.469327 4.574334 4.305958 14 H 4.571625 3.469547 3.962049 5.305510 2.494603 15 S 3.792031 3.685911 3.204292 2.902731 5.412419 16 O 4.687720 4.222785 3.562246 3.541904 5.737254 17 O 3.087925 3.442905 3.518502 3.340820 4.941098 18 H 1.081974 2.144208 2.772648 2.703890 3.720135 19 H 4.021859 3.486306 2.137203 1.079761 5.610734 6 7 8 9 10 6 H 0.000000 7 C 2.702454 0.000000 8 C 4.660815 2.832949 0.000000 9 H 3.725709 4.217118 3.453277 0.000000 10 C 4.873319 2.436909 1.347006 4.599313 0.000000 11 C 4.042756 1.346844 2.439442 4.917244 1.458071 12 H 5.610185 3.923008 1.090174 3.722068 2.129948 13 H 5.931706 3.392974 2.133599 5.560014 1.089417 14 H 4.764186 2.134182 3.394514 5.999775 2.184183 15 S 4.590001 4.733770 3.935755 3.014147 4.839414 16 O 5.477596 4.959688 3.752357 4.006254 4.502272 17 O 3.663117 4.513707 4.560314 3.097936 5.312432 18 H 1.800675 3.453835 4.217030 2.096139 4.914872 19 H 5.102336 4.662006 2.702281 1.801868 4.043429 11 12 13 14 15 11 C 0.000000 12 H 3.442671 0.000000 13 H 2.184151 2.492055 0.000000 14 H 1.088618 4.305904 2.458550 0.000000 15 S 5.202033 4.118129 5.623983 6.153666 0.000000 16 O 5.076953 3.765946 5.064263 5.920477 1.407711 17 O 5.299528 5.007535 6.228889 6.218072 1.409359 18 H 4.600174 4.920425 5.997561 5.560417 3.495175 19 H 4.877004 2.441278 4.764585 5.934916 3.227819 16 17 18 19 16 O 0.000000 17 O 2.628549 0.000000 18 H 4.628013 2.721094 0.000000 19 H 3.639441 3.991779 3.726319 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4989042 0.6863534 0.5945171 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0568252289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000519 0.000249 0.000030 Rot= 1.000000 0.000013 0.000038 0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127405338444E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.28D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148606 0.000069023 -0.000067126 2 6 0.000158602 0.000059758 0.000009565 3 6 0.000066454 0.000059724 -0.000024917 4 6 0.000091348 0.000118662 0.000014923 5 1 0.000023270 -0.000016997 0.000028801 6 1 0.000016238 0.000001031 0.000000046 7 6 0.000238869 0.000014654 0.000148162 8 6 -0.000036298 0.000026408 -0.000097136 9 1 0.000016790 0.000008857 0.000003781 10 6 0.000016282 0.000005874 -0.000030723 11 6 0.000167834 -0.000033823 0.000129755 12 1 -0.000008467 0.000020721 -0.000022554 13 1 -0.000007150 0.000005678 -0.000006055 14 1 0.000011982 -0.000009143 0.000024164 15 16 -0.000389388 -0.000205322 -0.000069048 16 8 -0.000095080 0.000019694 -0.000123733 17 8 -0.000440755 -0.000166318 0.000103394 18 1 0.000017837 0.000008036 -0.000020949 19 1 0.000003027 0.000013484 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440755 RMS 0.000110075 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027859808 at pt 287 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.97198 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.293426 2.212194 0.728794 2 6 0 1.024715 1.113872 0.474706 3 6 0 0.647386 -0.235190 0.973723 4 6 0 -0.385290 -0.438430 1.812058 5 1 0 2.535381 2.212517 -0.662759 6 1 0 0.552498 3.196129 0.364546 7 6 0 2.241252 1.210379 -0.349459 8 6 0 1.455198 -1.373876 0.504696 9 1 0 -0.988728 0.358095 2.223025 10 6 0 2.534914 -1.207919 -0.283377 11 6 0 2.948348 0.122987 -0.712180 12 1 0 1.134288 -2.363731 0.829779 13 1 0 3.131913 -2.051813 -0.627245 14 1 0 3.840825 0.194564 -1.331424 15 16 0 -2.239717 -0.382255 -0.432764 16 8 0 -1.859861 -1.460069 -1.254570 17 8 0 -2.297668 1.023497 -0.512429 18 1 0 -0.629115 2.205079 1.294128 19 1 0 -0.658512 -1.412917 2.188279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343747 0.000000 3 C 2.484948 1.487065 0.000000 4 C 2.942775 2.487220 1.345560 0.000000 5 H 2.638709 2.186997 3.497694 4.656453 0.000000 6 H 1.080705 2.137971 3.486266 4.023028 2.440219 7 C 2.441371 1.472591 2.526043 3.780139 1.090389 8 C 3.776220 2.524897 1.472804 2.443695 3.923260 9 H 2.704502 2.771601 2.142338 1.080502 4.917924 10 C 4.212593 2.871603 2.467644 3.675670 3.441412 11 C 3.672847 2.467978 2.874889 4.219017 2.130521 12 H 4.653638 3.497400 2.188260 2.642116 5.013260 13 H 5.298831 3.959310 3.469307 4.574267 4.305998 14 H 4.571583 3.469540 3.961874 5.304923 2.494681 15 S 3.807518 3.703838 3.214840 2.912264 5.439421 16 O 4.696371 4.235133 3.570981 3.552790 5.758149 17 O 3.109245 3.467107 3.530762 3.346290 4.979430 18 H 1.082004 2.144140 2.772548 2.704781 3.720684 19 H 4.022152 3.486294 2.137184 1.079730 5.610092 6 7 8 9 10 6 H 0.000000 7 C 2.702757 0.000000 8 C 4.660414 2.832992 0.000000 9 H 3.726092 4.216259 3.453281 0.000000 10 C 4.872927 2.436960 1.346993 4.598968 0.000000 11 C 4.042726 1.346838 2.439444 4.916429 1.458119 12 H 5.609543 3.923040 1.090172 3.722455 2.129969 13 H 5.931098 3.392984 2.133603 5.559800 1.089408 14 H 4.764326 2.134191 3.394490 5.998786 2.184209 15 S 4.608362 4.756313 3.938850 3.027591 4.847798 16 O 5.488278 4.976912 3.753940 4.019734 4.507865 17 O 3.689561 4.545688 4.567925 3.104640 5.327807 18 H 1.800698 3.453956 4.216217 2.098457 4.914077 19 H 5.102533 4.661591 2.702543 1.801869 4.043399 11 12 13 14 15 11 C 0.000000 12 H 3.442705 0.000000 13 H 2.184185 2.492131 0.000000 14 H 1.088624 4.305928 2.458584 0.000000 15 S 5.220092 4.111469 5.628468 6.173598 0.000000 16 O 5.091083 3.758463 5.065719 5.936459 1.407601 17 O 5.326490 5.005313 6.241078 6.248118 1.409199 18 H 4.599850 4.919272 5.996510 5.560221 3.502926 19 H 4.876587 2.442069 4.764733 5.934335 3.229913 16 17 18 19 16 O 0.000000 17 O 2.628792 0.000000 18 H 4.630757 2.728343 0.000000 19 H 3.646734 3.989582 3.726964 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002291 0.6824306 0.5909384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8015519119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 0.000045 0.000082 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127947344602E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.26D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123663 0.000053642 -0.000084318 2 6 0.000142290 0.000056406 0.000000258 3 6 0.000059225 0.000051885 -0.000029349 4 6 0.000083264 0.000105347 0.000007391 5 1 0.000020173 -0.000018133 0.000028815 6 1 0.000013265 0.000000246 -0.000001779 7 6 0.000220451 0.000014502 0.000145052 8 6 -0.000030557 0.000023798 -0.000096758 9 1 0.000015735 0.000007280 0.000002810 10 6 0.000020069 0.000010224 -0.000024797 11 6 0.000162521 -0.000033461 0.000131291 12 1 -0.000006752 0.000021763 -0.000022727 13 1 -0.000005713 0.000006128 -0.000005309 14 1 0.000009985 -0.000009228 0.000025584 15 16 -0.000361110 -0.000183881 -0.000051397 16 8 -0.000093303 0.000028206 -0.000112164 17 8 -0.000394085 -0.000152976 0.000112610 18 1 0.000018091 0.000006069 -0.000024303 19 1 0.000002785 0.000012182 -0.000000911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394085 RMS 0.000101387 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032523861 at pt 287 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 8.23765 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.300326 2.215626 0.723057 2 6 0 1.032582 1.116665 0.474850 3 6 0 0.650641 -0.231868 0.971886 4 6 0 -0.380523 -0.432417 1.812575 5 1 0 2.555802 2.213557 -0.647597 6 1 0 0.563140 3.199310 0.360885 7 6 0 2.254966 1.211380 -0.340924 8 6 0 1.453122 -1.372751 0.498966 9 1 0 -0.980238 0.365841 2.225623 10 6 0 2.536348 -1.208676 -0.284653 11 6 0 2.958906 0.122254 -0.704566 12 1 0 1.125473 -2.362471 0.817658 13 1 0 3.129637 -2.054049 -0.631266 14 1 0 3.855475 0.192354 -1.318049 15 16 0 -2.247878 -0.386854 -0.433516 16 8 0 -1.863917 -1.459445 -1.260057 17 8 0 -2.315114 1.018679 -0.506992 18 1 0 -0.626665 2.209319 1.281149 19 1 0 -0.656666 -1.406338 2.188041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343697 0.000000 3 C 2.484927 1.487099 0.000000 4 C 2.943253 2.487174 1.345466 0.000000 5 H 2.639294 2.187066 3.497494 4.655709 0.000000 6 H 1.080682 2.137937 3.486253 4.023350 2.441197 7 C 2.441554 1.472644 2.525924 3.779607 1.090371 8 C 3.775660 2.524803 1.472836 2.443778 3.923279 9 H 2.705411 2.771351 2.142167 1.080501 4.916607 10 C 4.212021 2.871475 2.467577 3.675470 3.441480 11 C 3.672651 2.467913 2.874714 4.218465 2.130560 12 H 4.652826 3.497218 2.188314 2.642535 5.013267 13 H 5.298048 3.959110 3.469273 4.574196 4.306043 14 H 4.571524 3.469519 3.961657 5.304227 2.494778 15 S 3.821506 3.721171 3.224994 2.921304 5.466562 16 O 4.703492 4.246876 3.579318 3.563189 5.779270 17 O 3.128295 3.490083 3.542125 3.350927 5.017302 18 H 1.082043 2.144088 2.772462 2.705877 3.721313 19 H 4.022516 3.486277 2.137163 1.079699 5.609316 6 7 8 9 10 6 H 0.000000 7 C 2.703086 0.000000 8 C 4.659922 2.833038 0.000000 9 H 3.726635 4.215287 3.453301 0.000000 10 C 4.872433 2.437009 1.346981 4.598583 0.000000 11 C 4.042666 1.346834 2.439450 4.915505 1.458169 12 H 5.608766 3.923070 1.090167 3.722911 2.130000 13 H 5.930349 3.392988 2.133610 5.559564 1.089397 14 H 4.764459 2.134202 3.394466 5.997652 2.184236 15 S 4.625307 4.778967 3.941943 3.040474 4.856580 16 O 5.497459 4.994328 3.755586 4.032682 4.514049 17 O 3.713853 4.577155 4.574985 3.110510 5.342961 18 H 1.800723 3.454099 4.215276 2.101299 4.913153 19 H 5.102785 4.661085 2.702834 1.801868 4.043343 11 12 13 14 15 11 C 0.000000 12 H 3.442746 0.000000 13 H 2.184220 2.492224 0.000000 14 H 1.088629 4.305959 2.458625 0.000000 15 S 5.238631 4.104630 5.633498 6.194255 0.000000 16 O 5.105876 3.750841 5.067989 5.953424 1.407496 17 O 5.353307 5.002450 6.253191 6.278280 1.409057 18 H 4.599480 4.917934 5.995284 5.559996 3.508350 19 H 4.876077 2.442981 4.764883 5.933625 3.231697 16 17 18 19 16 O 0.000000 17 O 2.629027 0.000000 18 H 4.631236 2.732386 0.000000 19 H 3.653719 3.986773 3.727778 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021493 0.6785790 0.5874152 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5605688287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 0.000052 0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128450028734E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101326 0.000038018 -0.000100641 2 6 0.000126983 0.000054739 -0.000008364 3 6 0.000052862 0.000044744 -0.000033227 4 6 0.000076415 0.000093102 0.000001031 5 1 0.000017151 -0.000019172 0.000028934 6 1 0.000010568 -0.000000471 -0.000003495 7 6 0.000202832 0.000014750 0.000142916 8 6 -0.000024428 0.000021227 -0.000096711 9 1 0.000014771 0.000005889 0.000001950 10 6 0.000023515 0.000014168 -0.000019105 11 6 0.000157766 -0.000033243 0.000132903 12 1 -0.000005027 0.000022726 -0.000022920 13 1 -0.000004342 0.000006438 -0.000004645 14 1 0.000007793 -0.000009345 0.000027129 15 16 -0.000335983 -0.000164537 -0.000035854 16 8 -0.000092128 0.000036022 -0.000101791 17 8 -0.000351773 -0.000140007 0.000120991 18 1 0.000019067 0.000004035 -0.000027773 19 1 0.000002632 0.000010916 -0.000001325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351773 RMS 0.000093936 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037963352 at pt 382 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 8.50331 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.306193 2.218569 0.715877 2 6 0 1.040067 1.119225 0.474503 3 6 0 0.653753 -0.228784 0.969665 4 6 0 -0.375848 -0.426780 1.812727 5 1 0 2.576269 2.214588 -0.631766 6 1 0 0.572542 3.201991 0.355649 7 6 0 2.268742 1.212362 -0.332040 8 6 0 1.451145 -1.371690 0.492943 9 1 0 -0.971853 0.373127 2.227949 10 6 0 2.538185 -1.209311 -0.285716 11 6 0 2.969895 0.121651 -0.696300 12 1 0 1.116715 -2.361271 0.804922 13 1 0 3.127999 -2.056012 -0.634973 14 1 0 3.870875 0.190395 -1.303448 15 16 0 -2.256028 -0.391249 -0.433947 16 8 0 -1.868192 -1.458443 -1.265481 17 8 0 -2.331789 1.014056 -0.500761 18 1 0 -0.625651 2.212833 1.265929 19 1 0 -0.654766 -1.400159 2.187459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343648 0.000000 3 C 2.484902 1.487128 0.000000 4 C 2.943829 2.487124 1.345375 0.000000 5 H 2.639963 2.187138 3.497244 4.654822 0.000000 6 H 1.080660 2.137901 3.486234 4.023742 2.442310 7 C 2.441758 1.472695 2.525773 3.778978 1.090351 8 C 3.774993 2.524674 1.472866 2.443889 3.923297 9 H 2.706552 2.771111 2.142002 1.080501 4.915092 10 C 4.211334 2.871301 2.467489 3.675243 3.441553 11 C 3.672413 2.467827 2.874502 4.217818 2.130609 12 H 4.651861 3.496984 2.188373 2.643042 5.013268 13 H 5.297115 3.958854 3.469225 4.574121 4.306093 14 H 4.571446 3.469483 3.961393 5.303406 2.494898 15 S 3.833826 3.737787 3.234709 2.929826 5.493689 16 O 4.708944 4.257921 3.587220 3.573064 5.800516 17 O 3.144838 3.511640 3.552501 3.354689 5.054451 18 H 1.082091 2.144049 2.772388 2.707202 3.722034 19 H 4.022958 3.486254 2.137139 1.079670 5.608388 6 7 8 9 10 6 H 0.000000 7 C 2.703449 0.000000 8 C 4.659329 2.833088 0.000000 9 H 3.727350 4.214182 3.453340 0.000000 10 C 4.871826 2.437057 1.346971 4.598151 0.000000 11 C 4.042573 1.346830 2.439460 4.914454 1.458222 12 H 5.607839 3.923099 1.090158 3.723447 2.130042 13 H 5.929443 3.392987 2.133619 5.559301 1.089387 14 H 4.764590 2.134216 3.394440 5.996347 2.184266 15 S 4.640651 4.801614 3.945062 3.052714 4.865766 16 O 5.504988 5.011860 3.757337 4.045013 4.520859 17 O 3.735724 4.607893 4.581464 3.115458 5.357821 18 H 1.800752 3.454267 4.214189 2.104723 4.912079 19 H 5.103097 4.660477 2.703157 1.801867 4.043260 11 12 13 14 15 11 C 0.000000 12 H 3.442796 0.000000 13 H 2.184255 2.492337 0.000000 14 H 1.088632 4.305998 2.458672 0.000000 15 S 5.257582 4.097704 5.639113 6.215568 0.000000 16 O 5.121304 3.743172 5.071150 5.971349 1.407398 17 O 5.379821 4.998982 6.265190 6.308388 1.408931 18 H 4.599058 4.916380 5.993859 5.559739 3.511260 19 H 4.875463 2.444031 4.765037 5.932767 3.233219 16 17 18 19 16 O 0.000000 17 O 2.629253 0.000000 18 H 4.629278 2.732978 0.000000 19 H 3.660408 3.983386 3.728777 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5046777 0.6748148 0.5839674 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3352607759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 0.000059 0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128919776468E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.21D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081678 0.000022047 -0.000116153 2 6 0.000112545 0.000054792 -0.000016319 3 6 0.000047265 0.000038324 -0.000036667 4 6 0.000070564 0.000081886 -0.000004459 5 1 0.000014241 -0.000020042 0.000029116 6 1 0.000008149 -0.000001144 -0.000005120 7 6 0.000186031 0.000015337 0.000141631 8 6 -0.000017960 0.000018711 -0.000096959 9 1 0.000013867 0.000004692 0.000001186 10 6 0.000026639 0.000017664 -0.000013572 11 6 0.000153559 -0.000033009 0.000134599 12 1 -0.000003326 0.000023538 -0.000023111 13 1 -0.000003036 0.000006596 -0.000004040 14 1 0.000005440 -0.000009467 0.000028767 15 16 -0.000313856 -0.000147173 -0.000022101 16 8 -0.000091501 0.000043182 -0.000092596 17 8 -0.000313558 -0.000127544 0.000128748 18 1 0.000020723 0.000001927 -0.000031313 19 1 0.000002539 0.000009683 -0.000001636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313856 RMS 0.000087692 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044326727 at pt 50 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 8.76896 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.310958 2.220971 0.707224 2 6 0 1.047106 1.121523 0.473647 3 6 0 0.656707 -0.225973 0.967066 4 6 0 -0.371279 -0.421574 1.812513 5 1 0 2.596626 2.215615 -0.615324 6 1 0 0.580598 3.204129 0.348793 7 6 0 2.282484 1.213326 -0.322841 8 6 0 1.449309 -1.370706 0.486661 9 1 0 -0.963627 0.379881 2.229974 10 6 0 2.540446 -1.209816 -0.286543 11 6 0 2.981260 0.121190 -0.687394 12 1 0 1.108116 -2.360150 0.791636 13 1 0 3.127063 -2.057677 -0.638324 14 1 0 3.886945 0.188720 -1.287642 15 16 0 -2.264133 -0.395404 -0.434050 16 8 0 -1.872687 -1.457054 -1.270815 17 8 0 -2.347566 1.009678 -0.493745 18 1 0 -0.626114 2.215537 1.248440 19 1 0 -0.652790 -1.394441 2.186553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343598 0.000000 3 C 2.484873 1.487152 0.000000 4 C 2.944512 2.487072 1.345287 0.000000 5 H 2.640727 2.187214 3.496940 4.653774 0.000000 6 H 1.080638 2.137865 3.486210 4.024210 2.443574 7 C 2.441986 1.472746 2.525587 3.778239 1.090328 8 C 3.774206 2.524509 1.472895 2.444029 3.923316 9 H 2.707941 2.770878 2.141840 1.080500 4.913353 10 C 4.210521 2.871080 2.467378 3.674984 3.441632 11 C 3.672131 2.467718 2.874249 4.217066 2.130669 12 H 4.650726 3.496696 2.188437 2.643648 5.013264 13 H 5.296015 3.958537 3.469161 4.574039 4.306149 14 H 4.571347 3.469430 3.961075 5.302442 2.495043 15 S 3.844348 3.753570 3.243939 2.937794 5.520621 16 O 4.712622 4.268185 3.594650 3.582368 5.821763 17 O 3.158688 3.531594 3.561806 3.357532 5.090589 18 H 1.082150 2.144023 2.772323 2.708777 3.722857 19 H 4.023484 3.486226 2.137112 1.079641 5.607292 6 7 8 9 10 6 H 0.000000 7 C 2.703851 0.000000 8 C 4.658625 2.833142 0.000000 9 H 3.728249 4.212924 3.453398 0.000000 10 C 4.871096 2.437104 1.346964 4.597665 0.000000 11 C 4.042447 1.346828 2.439474 4.913256 1.458278 12 H 5.606745 3.923127 1.090147 3.724071 2.130096 13 H 5.928364 3.392979 2.133631 5.559008 1.089375 14 H 4.764719 2.134234 3.394412 5.994849 2.184299 15 S 4.654242 4.824117 3.948237 3.064214 4.875347 16 O 5.510750 5.029417 3.759234 4.056630 4.528318 17 O 3.754948 4.637677 4.587340 3.119387 5.372313 18 H 1.800786 3.454460 4.212936 2.108781 4.910837 19 H 5.103475 4.659757 2.703519 1.801867 4.043149 11 12 13 14 15 11 C 0.000000 12 H 3.442854 0.000000 13 H 2.184292 2.492473 0.000000 14 H 1.088634 4.306045 2.458726 0.000000 15 S 5.276855 4.090794 5.645341 6.237434 0.000000 16 O 5.137318 3.735569 5.075263 5.990177 1.407305 17 O 5.405857 4.994965 6.277032 6.338247 1.408821 18 H 4.598574 4.914584 5.992210 5.559442 3.511537 19 H 4.874734 2.445236 4.765197 5.931747 3.234511 16 17 18 19 16 O 0.000000 17 O 2.629470 0.000000 18 H 4.624772 2.729964 0.000000 19 H 3.666806 3.979453 3.729975 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5078162 0.6711555 0.5806156 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1269237943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 0.000066 0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129362672011E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064730 0.000005787 -0.000130847 2 6 0.000098872 0.000056404 -0.000023642 3 6 0.000042369 0.000032637 -0.000039802 4 6 0.000065461 0.000071625 -0.000009335 5 1 0.000011481 -0.000020673 0.000029288 6 1 0.000006015 -0.000001799 -0.000006671 7 6 0.000170076 0.000016163 0.000141010 8 6 -0.000011253 0.000016293 -0.000097449 9 1 0.000012992 0.000003697 0.000000501 10 6 0.000029492 0.000020641 -0.000008119 11 6 0.000149895 -0.000032564 0.000136398 12 1 -0.000001682 0.000024116 -0.000023256 13 1 -0.000001800 0.000006601 -0.000003470 14 1 0.000002993 -0.000009545 0.000030444 15 16 -0.000294584 -0.000131614 -0.000009879 16 8 -0.000091357 0.000049755 -0.000084531 17 8 -0.000279140 -0.000115776 0.000136054 18 1 0.000022950 -0.000000241 -0.000034822 19 1 0.000002491 0.000008493 -0.000001870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294584 RMS 0.000082609 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051154152 at pt 101 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 9.03460 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.314589 2.222792 0.697115 2 6 0 1.053648 1.123540 0.472273 3 6 0 0.659495 -0.223467 0.964102 4 6 0 -0.366835 -0.416848 1.811930 5 1 0 2.616700 2.216641 -0.598360 6 1 0 0.587246 3.205693 0.340326 7 6 0 2.296086 1.214271 -0.313374 8 6 0 1.447659 -1.369814 0.480170 9 1 0 -0.955622 0.386048 2.231653 10 6 0 2.543146 -1.210184 -0.287112 11 6 0 2.992927 0.120886 -0.677883 12 1 0 1.099783 -2.359123 0.777890 13 1 0 3.126882 -2.059025 -0.641277 14 1 0 3.903575 0.187353 -1.270694 15 16 0 -2.272156 -0.399285 -0.433830 16 8 0 -1.877395 -1.455273 -1.276035 17 8 0 -2.362332 1.005587 -0.485969 18 1 0 -0.628040 2.217369 1.228735 19 1 0 -0.650726 -1.389234 2.185341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343547 0.000000 3 C 2.484839 1.487171 0.000000 4 C 2.945310 2.487016 1.345200 0.000000 5 H 2.641591 2.187294 3.496579 4.652552 0.000000 6 H 1.080617 2.137827 3.486180 4.024759 2.445002 7 C 2.442239 1.472795 2.525364 3.777382 1.090302 8 C 3.773292 2.524306 1.472924 2.444201 3.923334 9 H 2.709590 2.770646 2.141681 1.080499 4.911368 10 C 4.209572 2.870808 2.467244 3.674691 3.441718 11 C 3.671801 2.467585 2.873952 4.216198 2.130742 12 H 4.649409 3.496351 2.188505 2.644360 5.013254 13 H 5.294737 3.958157 3.469080 4.573951 4.306211 14 H 4.571226 3.469360 3.960700 5.301324 2.495214 15 S 3.852996 3.768420 3.252646 2.945165 5.547166 16 O 4.714476 4.277601 3.601579 3.591052 5.842866 17 O 3.169729 3.549797 3.569974 3.359415 5.125430 18 H 1.082219 2.144008 2.772265 2.710617 3.723789 19 H 4.024101 3.486191 2.137082 1.079614 5.606015 6 7 8 9 10 6 H 0.000000 7 C 2.704297 0.000000 8 C 4.657803 2.833202 0.000000 9 H 3.729338 4.211499 3.453477 0.000000 10 C 4.870236 2.437152 1.346958 4.597120 0.000000 11 C 4.042287 1.346827 2.439493 4.911899 1.458339 12 H 5.605473 3.923154 1.090131 3.724793 2.130161 13 H 5.927103 3.392964 2.133646 5.558682 1.089362 14 H 4.764850 2.134255 3.394380 5.993139 2.184333 15 S 4.665979 4.846329 3.951500 3.074867 4.885306 16 O 5.514679 5.046892 3.761322 4.067433 4.536432 17 O 3.771370 4.666282 4.592601 3.122200 5.386362 18 H 1.800825 3.454680 4.211503 2.113503 4.909413 19 H 5.103921 4.658918 2.703924 1.801869 4.043007 11 12 13 14 15 11 C 0.000000 12 H 3.442922 0.000000 13 H 2.184330 2.492634 0.000000 14 H 1.088634 4.306099 2.458787 0.000000 15 S 5.296342 4.084018 5.652202 6.259724 0.000000 16 O 5.153843 3.728155 5.080376 6.009814 1.407217 17 O 5.431235 4.990476 6.288675 6.367644 1.408728 18 H 4.598025 4.912526 5.990319 5.559104 3.509148 19 H 4.873881 2.446607 4.765366 5.930554 3.235597 16 17 18 19 16 O 0.000000 17 O 2.629677 0.000000 18 H 4.617690 2.723305 0.000000 19 H 3.672901 3.975004 3.731380 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5115536 0.6676178 0.5773794 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9365912364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 0.000072 0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129784347635E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.30D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050413 -0.000010535 -0.000144658 2 6 0.000085924 0.000059245 -0.000030360 3 6 0.000038108 0.000027674 -0.000042732 4 6 0.000060877 0.000062238 -0.000013842 5 1 0.000008936 -0.000020998 0.000029391 6 1 0.000004172 -0.000002449 -0.000008135 7 6 0.000155052 0.000017103 0.000140799 8 6 -0.000004379 0.000014002 -0.000098041 9 1 0.000012113 0.000002902 -0.000000117 10 6 0.000032138 0.000023049 -0.000002689 11 6 0.000146704 -0.000031729 0.000138247 12 1 -0.000000141 0.000024386 -0.000023322 13 1 -0.000000643 0.000006461 -0.000002913 14 1 0.000000540 -0.000009540 0.000032082 15 16 -0.000277984 -0.000117636 0.000001085 16 8 -0.000091628 0.000055732 -0.000077569 17 8 -0.000248221 -0.000104836 0.000143001 18 1 0.000025551 -0.000002427 -0.000038163 19 1 0.000002467 0.000007356 -0.000002066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277984 RMS 0.000078608 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058184269 at pt 101 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 9.30023 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.317100 2.224014 0.685621 2 6 0 1.059657 1.125261 0.470387 3 6 0 0.662107 -0.221284 0.960793 4 6 0 -0.362547 -0.412634 1.810969 5 1 0 2.636318 2.217673 -0.580993 6 1 0 0.592479 3.206668 0.330309 7 6 0 2.309441 1.215198 -0.303704 8 6 0 1.446237 -1.369022 0.473527 9 1 0 -0.947913 0.391585 2.232935 10 6 0 2.546289 -1.210411 -0.287401 11 6 0 3.004812 0.120746 -0.667819 12 1 0 1.091822 -2.358201 0.763799 13 1 0 3.127495 -2.060042 -0.643784 14 1 0 3.920635 0.186314 -1.252701 15 16 0 -2.280064 -0.402870 -0.433295 16 8 0 -1.882303 -1.453112 -1.281120 17 8 0 -2.376001 1.001815 -0.477480 18 1 0 -0.631349 2.218293 1.206950 19 1 0 -0.648585 -1.384575 2.183827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343493 0.000000 3 C 2.484800 1.487187 0.000000 4 C 2.946225 2.486955 1.345114 0.000000 5 H 2.642560 2.187378 3.496158 4.651149 0.000000 6 H 1.080597 2.137786 3.486145 4.025391 2.446602 7 C 2.442518 1.472843 2.525102 3.776400 1.090272 8 C 3.772247 2.524065 1.472953 2.444408 3.923352 9 H 2.711500 2.770414 2.141523 1.080499 4.909124 10 C 4.208484 2.870485 2.467084 3.674361 3.441811 11 C 3.671421 2.467426 2.873608 4.215209 2.130828 12 H 4.647903 3.495946 2.188579 2.645182 5.013238 13 H 5.293277 3.957713 3.468982 4.573856 4.306280 14 H 4.571081 3.469272 3.960264 5.300043 2.495412 15 S 3.859761 3.782270 3.260801 2.951895 5.573138 16 O 4.714519 4.286130 3.607990 3.599064 5.863682 17 O 3.177950 3.566152 3.576968 3.360307 5.158718 18 H 1.082300 2.144003 2.772212 2.712724 3.724834 19 H 4.024808 3.486150 2.137047 1.079587 5.604552 6 7 8 9 10 6 H 0.000000 7 C 2.704789 0.000000 8 C 4.656861 2.833267 0.000000 9 H 3.730614 4.209896 3.453579 0.000000 10 C 4.869243 2.437200 1.346953 4.596513 0.000000 11 C 4.042094 1.346828 2.439515 4.910373 1.458403 12 H 5.604019 3.923180 1.090112 3.725615 2.130239 13 H 5.925656 3.392944 2.133664 5.558322 1.089349 14 H 4.764985 2.134279 3.394345 5.991206 2.184370 15 S 4.675827 4.868110 3.954882 3.084569 4.895620 16 O 5.516773 5.064181 3.763646 4.077323 4.545196 17 O 3.784940 4.693517 4.597259 3.123806 5.399909 18 H 1.800872 3.454927 4.209882 2.118896 4.907799 19 H 5.104437 4.657955 2.704375 1.801875 4.042835 11 12 13 14 15 11 C 0.000000 12 H 3.442999 0.000000 13 H 2.184369 2.492820 0.000000 14 H 1.088632 4.306160 2.458855 0.000000 15 S 5.315927 4.077495 5.659701 6.282295 0.000000 16 O 5.170788 3.721061 5.086515 6.030142 1.407134 17 O 5.455792 4.985608 6.300087 6.396377 1.408651 18 H 4.597405 4.910194 5.988179 5.558722 3.504164 19 H 4.872902 2.448151 4.765545 5.929181 3.236479 16 17 18 19 16 O 0.000000 17 O 2.629874 0.000000 18 H 4.608100 2.713104 0.000000 19 H 3.678670 3.970060 3.732994 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158653 0.6642151 0.5742743 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7648414908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000439 0.000132 -0.000154 Rot= 1.000000 0.000041 0.000078 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130189812141E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038579 -0.000026510 -0.000157416 2 6 0.000073735 0.000062818 -0.000036508 3 6 0.000034444 0.000023387 -0.000045550 4 6 0.000056583 0.000053636 -0.000018184 5 1 0.000006664 -0.000020976 0.000029370 6 1 0.000002605 -0.000003110 -0.000009506 7 6 0.000141065 0.000018013 0.000140700 8 6 0.000002555 0.000011874 -0.000098574 9 1 0.000011205 0.000002304 -0.000000681 10 6 0.000034655 0.000024859 0.000002735 11 6 0.000143892 -0.000030362 0.000140072 12 1 0.000001264 0.000024301 -0.000023265 13 1 0.000000430 0.000006197 -0.000002342 14 1 -0.000001812 -0.000009413 0.000033601 15 16 -0.000263821 -0.000104981 0.000010949 16 8 -0.000092272 0.000061180 -0.000071586 17 8 -0.000220508 -0.000094940 0.000149606 18 1 0.000028292 -0.000004557 -0.000041163 19 1 0.000002446 0.000006280 -0.000002256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263821 RMS 0.000075574 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064900543 at pt 101 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 9.56587 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318549 2.224636 0.672857 2 6 0 1.065118 1.126686 0.468009 3 6 0 0.664541 -0.219432 0.957162 4 6 0 -0.358451 -0.408949 1.809612 5 1 0 2.655325 2.218714 -0.563360 6 1 0 0.596349 3.207060 0.318858 7 6 0 2.322455 1.216111 -0.293902 8 6 0 1.445082 -1.368334 0.466798 9 1 0 -0.940578 0.396475 2.233755 10 6 0 2.549873 -1.210496 -0.287389 11 6 0 3.016829 0.120775 -0.657269 12 1 0 1.084334 -2.357392 0.749493 13 1 0 3.128925 -2.060726 -0.645803 14 1 0 3.937985 0.185609 -1.233791 15 16 0 -2.287831 -0.406150 -0.432462 16 8 0 -1.887397 -1.450586 -1.286052 17 8 0 -2.388532 0.998377 -0.468340 18 1 0 -0.635905 2.218308 1.183298 19 1 0 -0.646390 -1.380479 2.182005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343436 0.000000 3 C 2.484755 1.487201 0.000000 4 C 2.947256 2.486890 1.345028 0.000000 5 H 2.643631 2.187466 3.495678 4.649565 0.000000 6 H 1.080576 2.137744 3.486106 4.026105 2.448370 7 C 2.442823 1.472889 2.524802 3.775295 1.090240 8 C 3.771071 2.523787 1.472982 2.444647 3.923370 9 H 2.713665 2.770177 2.141364 1.080499 4.906620 10 C 4.207257 2.870112 2.466899 3.673995 3.441912 11 C 3.670991 2.467242 2.873219 4.214098 2.130927 12 H 4.646212 3.495483 2.188658 2.646112 5.013217 13 H 5.291635 3.957205 3.468868 4.573753 4.306355 14 H 4.570914 3.469166 3.959768 5.298600 2.495638 15 S 3.864710 3.795089 3.268397 2.957940 5.598378 16 O 4.712832 4.293764 3.613881 3.606358 5.884078 17 O 3.183446 3.580630 3.582788 3.360188 5.190254 18 H 1.082392 2.144004 2.772161 2.715094 3.725990 19 H 4.025604 3.486103 2.137009 1.079562 5.602904 6 7 8 9 10 6 H 0.000000 7 C 2.705327 0.000000 8 C 4.655800 2.833338 0.000000 9 H 3.732072 4.208115 3.453703 0.000000 10 C 4.868120 2.437249 1.346950 4.595843 0.000000 11 C 4.041869 1.346830 2.439541 4.908676 1.458472 12 H 5.602384 3.923206 1.090088 3.726538 2.130329 13 H 5.924026 3.392917 2.133685 5.557926 1.089335 14 H 4.765125 2.134306 3.394305 5.989049 2.184408 15 S 4.683831 4.889342 3.958422 3.093220 4.906261 16 O 5.517101 5.081190 3.766253 4.086214 4.554595 17 O 3.795719 4.719241 4.601348 3.124128 5.412921 18 H 1.800926 3.455200 4.208074 2.124938 4.905996 19 H 5.105020 4.656869 2.704872 1.801886 4.042635 11 12 13 14 15 11 C 0.000000 12 H 3.443084 0.000000 13 H 2.184409 2.493033 0.000000 14 H 1.088627 4.306227 2.458928 0.000000 15 S 5.335504 4.071346 5.667837 6.305005 0.000000 16 O 5.188061 3.714421 5.093690 6.051028 1.407057 17 O 5.479398 4.980472 6.311254 6.424276 1.408590 18 H 4.596716 4.907590 5.985790 5.558296 3.496759 19 H 4.871797 2.449868 4.765735 5.927629 3.237141 16 17 18 19 16 O 0.000000 17 O 2.630059 0.000000 18 H 4.596163 2.699601 0.000000 19 H 3.684078 3.964637 3.734808 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5207154 0.6609550 0.5713097 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6116644932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 0.000083 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130583277938E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029015 -0.000041607 -0.000168888 2 6 0.000062432 0.000066526 -0.000042122 3 6 0.000031343 0.000019695 -0.000048321 4 6 0.000052375 0.000045729 -0.000022537 5 1 0.000004691 -0.000020602 0.000029162 6 1 0.000001310 -0.000003764 -0.000010760 7 6 0.000128208 0.000018755 0.000140402 8 6 0.000009463 0.000009947 -0.000098866 9 1 0.000010248 0.000001870 -0.000001213 10 6 0.000037117 0.000026082 0.000008165 11 6 0.000141361 -0.000028385 0.000141809 12 1 0.000002508 0.000023846 -0.000023067 13 1 0.000001409 0.000005840 -0.000001743 14 1 -0.000003976 -0.000009146 0.000034909 15 16 -0.000251843 -0.000093405 0.000019866 16 8 -0.000093229 0.000066101 -0.000066475 17 8 -0.000195755 -0.000086222 0.000155789 18 1 0.000030906 -0.000006549 -0.000043648 19 1 0.000002418 0.000005289 -0.000002461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251843 RMS 0.000073356 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070823322 at pt 101 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 9.83152 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104407 2.022519 0.532825 2 6 0 0.802807 1.004032 0.370031 3 6 0 0.531010 -0.325540 0.897448 4 6 0 -0.648458 -0.611048 1.552740 5 1 0 2.149408 2.180652 -0.879976 6 1 0 -0.039220 2.945479 -0.031328 7 6 0 1.974932 1.182429 -0.477628 8 6 0 1.468224 -1.391710 0.562260 9 1 0 -1.201761 0.137489 2.108571 10 6 0 2.557148 -1.160842 -0.211017 11 6 0 2.819817 0.157618 -0.745935 12 1 0 1.255790 -2.383556 0.959965 13 1 0 3.260606 -1.956974 -0.455505 14 1 0 3.703113 0.289596 -1.366881 15 16 0 -2.019177 -0.269312 -0.262525 16 8 0 -1.774382 -1.370510 -1.137255 17 8 0 -1.709359 1.146807 -0.422262 18 1 0 -0.842365 2.051751 1.328112 19 1 0 -0.877009 -1.618234 1.878439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373628 0.000000 3 C 2.459692 1.455955 0.000000 4 C 2.876090 2.472540 1.379154 0.000000 5 H 2.664713 2.181808 3.472672 4.641093 0.000000 6 H 1.083685 2.153907 3.447804 3.940726 2.468857 7 C 2.459760 1.457473 2.499943 3.771091 1.090310 8 C 3.759122 2.493855 1.458575 2.463904 3.912266 9 H 2.690818 2.791364 2.164188 1.084159 4.933180 10 C 4.215562 2.846403 2.455944 3.699867 3.432105 11 C 3.696508 2.455632 2.858809 4.231275 2.135436 12 H 4.630992 3.468280 2.182807 2.668206 5.001594 13 H 5.304383 3.935714 3.455830 4.596232 4.305217 14 H 4.594465 3.455294 3.945608 5.317096 2.495430 15 S 3.090536 3.159926 2.802170 2.300183 4.874492 16 O 4.134081 3.814743 3.247585 3.013397 5.298402 17 O 2.062749 2.638009 2.988092 2.848895 4.020997 18 H 1.085319 2.173068 2.779054 2.679283 3.720614 19 H 3.957610 3.460254 2.148469 1.082931 5.585659 6 7 8 9 10 6 H 0.000000 7 C 2.713732 0.000000 8 C 4.629897 2.822111 0.000000 9 H 3.716918 4.227494 3.443595 0.000000 10 C 4.861614 2.429192 1.355364 4.603862 0.000000 11 C 4.056714 1.355012 2.436923 4.931704 1.446883 12 H 5.573000 3.911533 1.089521 3.703312 2.135360 13 H 5.924764 3.392536 2.137289 5.556437 1.090163 14 H 4.779380 2.138815 3.397515 6.013293 2.180145 15 S 3.782666 4.255200 3.755265 2.540818 4.662642 16 O 4.781382 4.583662 3.661051 3.624547 4.434414 17 O 2.485440 3.684879 4.184542 2.771552 4.855198 18 H 1.814350 3.457395 4.216963 2.098257 4.924059 19 H 5.017627 4.639863 2.698844 1.800275 4.045795 11 12 13 14 15 11 C 0.000000 12 H 3.437127 0.000000 13 H 2.179483 2.490947 0.000000 14 H 1.087752 4.306896 2.464447 0.000000 15 S 4.881785 4.085330 5.546311 5.854621 0.000000 16 O 4.857465 3.821850 5.114668 5.728143 1.427485 17 O 4.647224 4.813120 5.859618 5.560752 1.458389 18 H 4.615300 4.920339 6.007124 5.570417 3.049975 19 H 4.869036 2.445023 4.762551 5.928696 2.776305 16 17 18 19 16 O 0.000000 17 O 2.617695 0.000000 18 H 4.319555 2.152768 0.000000 19 H 3.156114 3.692085 3.711180 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6661500 0.8141820 0.6910038 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4271648948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= -0.018735 -0.009102 -0.006756 Rot= 0.999990 0.002500 -0.001695 -0.003145 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557747667051E-02 A.U. after 18 cycles NFock= 17 Conv=0.77D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.47D-07 Max=6.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.95D-09 Max=4.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002353519 -0.000890133 -0.001298045 2 6 0.000097643 -0.000755963 -0.000272961 3 6 0.000337504 0.000167031 -0.000543480 4 6 -0.001576532 0.000008247 -0.001440223 5 1 -0.000024640 -0.000005285 0.000004324 6 1 -0.000151109 -0.000124825 -0.000119398 7 6 -0.000378490 0.000029220 0.000197446 8 6 -0.000167705 0.000174011 0.000179295 9 1 0.000096967 -0.000090138 0.000046053 10 6 0.000123102 0.000222410 -0.000045731 11 6 0.000007944 -0.000162668 0.000122141 12 1 -0.000004741 0.000007445 0.000001382 13 1 -0.000000631 0.000005799 0.000009374 14 1 -0.000002341 0.000015291 0.000016310 15 16 0.001171039 -0.000206989 0.001917758 16 8 0.000270909 0.000299665 0.000128810 17 8 0.002407820 0.001261396 0.001161422 18 1 0.000183187 0.000054973 0.000000246 19 1 -0.000036405 -0.000009490 -0.000064721 ------------------------------------------------------------------- Cartesian Forces: Max 0.002407820 RMS 0.000703074 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002356 at pt 50 Maximum DWI gradient std dev = 0.071763775 at pt 1 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 0.26572 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122338 2.013377 0.520983 2 6 0 0.801945 0.999603 0.367840 3 6 0 0.531833 -0.324950 0.893922 4 6 0 -0.660146 -0.610895 1.539303 5 1 0 2.147134 2.180347 -0.878670 6 1 0 -0.059807 2.932768 -0.050026 7 6 0 1.972469 1.182229 -0.476356 8 6 0 1.467507 -1.390419 0.563314 9 1 0 -1.198065 0.135174 2.113749 10 6 0 2.557797 -1.159485 -0.211051 11 6 0 2.819775 0.157015 -0.744945 12 1 0 1.255540 -2.382422 0.960623 13 1 0 3.260464 -1.956642 -0.454713 14 1 0 3.702989 0.291277 -1.365395 15 16 0 -2.015148 -0.269116 -0.256161 16 8 0 -1.772591 -1.368598 -1.136503 17 8 0 -1.693713 1.153415 -0.414267 18 1 0 -0.837423 2.053717 1.337206 19 1 0 -0.883054 -1.618686 1.867913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380396 0.000000 3 C 2.456582 1.450573 0.000000 4 C 2.865836 2.470575 1.385314 0.000000 5 H 2.671594 2.181164 3.468111 4.638798 0.000000 6 H 1.084085 2.157396 3.442935 3.929875 2.474546 7 C 2.464490 1.454697 2.494931 3.769461 1.090231 8 C 3.757024 2.488652 1.456027 2.467209 3.910445 9 H 2.687329 2.792038 2.166157 1.084418 4.932308 10 C 4.217352 2.842497 2.453966 3.704032 3.430574 11 C 3.701984 2.453544 2.855320 4.232886 2.136399 12 H 4.627622 3.463414 2.182062 2.672646 4.999680 13 H 5.306259 3.931957 3.453500 4.599817 4.305104 14 H 4.599694 3.452808 3.942142 5.318659 2.495230 15 S 3.065364 3.151990 2.795160 2.275200 4.869495 16 O 4.111977 3.807842 3.243794 2.995261 5.293934 17 O 2.020754 2.619859 2.974891 2.827983 4.002795 18 H 1.085906 2.176777 2.780183 2.678138 3.719371 19 H 3.947758 3.456137 2.150422 1.083197 5.581972 6 7 8 9 10 6 H 0.000000 7 C 2.715933 0.000000 8 C 4.625886 2.820358 0.000000 9 H 3.715385 4.225784 3.440429 0.000000 10 C 4.860485 2.428296 1.357095 4.602971 0.000000 11 C 4.059521 1.356883 2.436129 4.931089 1.444593 12 H 5.568016 3.909685 1.089428 3.699752 2.136415 13 H 5.924044 3.392920 2.138149 5.554383 1.090216 14 H 4.781873 2.139833 3.397853 6.012416 2.179148 15 S 3.757381 4.249233 3.749366 2.539202 4.659036 16 O 4.755608 4.579082 3.658974 3.627058 4.433109 17 O 2.443034 3.666821 4.173736 2.770081 4.844187 18 H 1.817094 3.456008 4.215885 2.100926 4.924357 19 H 5.007191 4.636241 2.698003 1.798803 4.046284 11 12 13 14 15 11 C 0.000000 12 H 3.435773 0.000000 13 H 2.178529 2.490820 0.000000 14 H 1.087682 4.306859 2.465423 0.000000 15 S 4.878215 4.079709 5.542495 5.851627 0.000000 16 O 4.854960 3.820387 5.112952 5.726217 1.429229 17 O 4.633976 4.805264 5.849612 5.547281 1.466940 18 H 4.616051 4.919516 6.007215 5.570062 3.053098 19 H 4.867349 2.445415 4.762095 5.927397 2.759469 16 17 18 19 16 O 0.000000 17 O 2.624576 0.000000 18 H 4.325045 2.147425 0.000000 19 H 3.143300 3.681041 3.710832 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6744372 0.8172922 0.6928948 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7618315413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= -0.000218 -0.000120 -0.000111 Rot= 1.000000 0.000021 0.000001 -0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.619816135912E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-05 Max=9.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.29D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.77D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005622931 -0.002411519 -0.003248012 2 6 0.000140242 -0.001568370 -0.000674177 3 6 0.000601726 0.000238213 -0.001192155 4 6 -0.003623815 0.000082462 -0.003602361 5 1 -0.000051498 -0.000007660 0.000027183 6 1 -0.000433836 -0.000271796 -0.000374092 7 6 -0.000828180 0.000041090 0.000464706 8 6 -0.000353584 0.000406465 0.000396109 9 1 0.000169458 -0.000134776 0.000108850 10 6 0.000291999 0.000482365 -0.000108696 11 6 0.000045663 -0.000354888 0.000291683 12 1 -0.000005452 0.000023649 0.000013755 13 1 -0.000006675 0.000008706 0.000014854 14 1 -0.000005419 0.000036211 0.000029796 15 16 0.002900628 -0.000316767 0.004721241 16 8 0.000649043 0.000668878 0.000281261 17 8 0.005948993 0.002984712 0.002956441 18 1 0.000304100 0.000101442 0.000106798 19 1 -0.000120461 -0.000008417 -0.000213185 ------------------------------------------------------------------- Cartesian Forces: Max 0.005948993 RMS 0.001707563 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004357 at pt 68 Maximum DWI gradient std dev = 0.040171042 at pt 21 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 0.53136 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140949 2.004319 0.509266 2 6 0 0.801723 0.994882 0.365680 3 6 0 0.533265 -0.324247 0.890211 4 6 0 -0.671944 -0.610506 1.526351 5 1 0 2.145080 2.179999 -0.877382 6 1 0 -0.078531 2.921168 -0.066790 7 6 0 1.970040 1.182141 -0.474835 8 6 0 1.466670 -1.389046 0.564479 9 1 0 -1.193114 0.132674 2.120100 10 6 0 2.558601 -1.158027 -0.211284 11 6 0 2.819848 0.156088 -0.743973 12 1 0 1.255242 -2.381304 0.961152 13 1 0 3.260136 -1.956477 -0.454189 14 1 0 3.702711 0.292792 -1.364286 15 16 0 -2.011419 -0.269342 -0.250030 16 8 0 -1.770889 -1.367099 -1.135899 17 8 0 -1.678223 1.161054 -0.406397 18 1 0 -0.830695 2.057085 1.347118 19 1 0 -0.888058 -1.618819 1.858816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388599 0.000000 3 C 2.453956 1.444750 0.000000 4 C 2.855473 2.469032 1.392533 0.000000 5 H 2.679474 2.180439 3.463175 4.636860 0.000000 6 H 1.084596 2.161585 3.438438 3.919560 2.480088 7 C 2.469960 1.451377 2.489352 3.768077 1.090140 8 C 3.755317 2.482899 1.452977 2.470828 3.908617 9 H 2.684193 2.792985 2.168361 1.084653 4.931529 10 C 4.219856 2.838050 2.451625 3.708851 3.428863 11 C 3.708488 2.451068 2.851270 4.234932 2.137599 12 H 4.624634 3.458165 2.181231 2.677541 4.997751 13 H 5.308816 3.927659 3.450712 4.603850 4.304983 14 H 4.605784 3.449848 3.938132 5.320653 2.494964 15 S 3.040514 3.145017 2.789011 2.250803 4.865114 16 O 4.090199 3.801582 3.240646 2.977867 5.289948 17 O 1.978066 2.602662 2.962767 2.808297 3.984686 18 H 1.086523 2.180890 2.782067 2.678314 3.717357 19 H 3.937840 3.451992 2.152736 1.083482 5.578326 6 7 8 9 10 6 H 0.000000 7 C 2.717969 0.000000 8 C 4.622130 2.818609 0.000000 9 H 3.714899 4.223814 3.436574 0.000000 10 C 4.859544 2.427395 1.359224 4.601806 0.000000 11 C 4.062615 1.359189 2.435277 4.930246 1.441841 12 H 5.563436 3.907830 1.089325 3.695632 2.137699 13 H 5.923529 3.393479 2.139202 5.551842 1.090265 14 H 4.784313 2.141078 3.398323 6.011297 2.177907 15 S 3.734834 4.243743 3.743563 2.539440 4.655786 16 O 4.732473 4.574951 3.656987 3.631071 4.432054 17 O 2.402571 3.648966 4.163647 2.770574 4.833930 18 H 1.819760 3.453861 4.215000 2.105280 4.924722 19 H 4.997476 4.632497 2.696822 1.796958 4.046863 11 12 13 14 15 11 C 0.000000 12 H 3.434211 0.000000 13 H 2.177328 2.490636 0.000000 14 H 1.087624 4.306805 2.466447 0.000000 15 S 4.875050 4.074116 5.538718 5.848833 0.000000 16 O 4.852686 3.818862 5.111096 5.724308 1.430975 17 O 4.621315 4.798303 5.840263 5.534066 1.476991 18 H 4.616592 4.919289 6.007353 5.569221 3.058963 19 H 4.865529 2.445592 4.761462 5.926028 2.744131 16 17 18 19 16 O 0.000000 17 O 2.632929 0.000000 18 H 4.332941 2.143826 0.000000 19 H 3.132263 3.671953 3.711792 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6821635 0.8202205 0.6946243 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0694287404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= -0.000157 -0.000095 -0.000061 Rot= 1.000000 0.000016 -0.000008 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.745412374749E-02 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.75D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=7.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.55D-09 Max=7.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010184193 -0.004559146 -0.005956259 2 6 0.000246588 -0.002673079 -0.001195216 3 6 0.001077101 0.000368545 -0.002066766 4 6 -0.006349438 0.000258656 -0.006482210 5 1 -0.000086834 -0.000015613 0.000053120 6 1 -0.000757018 -0.000467124 -0.000660524 7 6 -0.001365082 0.000056936 0.000911695 8 6 -0.000572119 0.000756920 0.000705156 9 1 0.000291509 -0.000189423 0.000241657 10 6 0.000529566 0.000838945 -0.000222270 11 6 0.000098104 -0.000662059 0.000510242 12 1 -0.000013567 0.000044924 0.000019583 13 1 -0.000019104 0.000008027 0.000017577 14 1 -0.000013685 0.000062081 0.000040419 15 16 0.004919582 -0.000767046 0.008318801 16 8 0.001159622 0.000964396 0.000420549 17 8 0.010748906 0.005787505 0.005430768 18 1 0.000485968 0.000188871 0.000276765 19 1 -0.000195905 -0.000002317 -0.000363088 ------------------------------------------------------------------- Cartesian Forces: Max 0.010748906 RMS 0.003076050 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004735 at pt 68 Maximum DWI gradient std dev = 0.017491845 at pt 11 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.79706 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160089 1.995360 0.497615 2 6 0 0.802018 0.989982 0.363480 3 6 0 0.535201 -0.323546 0.886391 4 6 0 -0.683735 -0.609980 1.513899 5 1 0 2.143193 2.179621 -0.876159 6 1 0 -0.095443 2.910647 -0.081812 7 6 0 1.967648 1.182175 -0.473085 8 6 0 1.465742 -1.387614 0.565758 9 1 0 -1.187284 0.129943 2.127106 10 6 0 2.559548 -1.156484 -0.211677 11 6 0 2.820013 0.154887 -0.743013 12 1 0 1.254901 -2.380246 0.961520 13 1 0 3.259664 -1.956444 -0.453882 14 1 0 3.702312 0.294181 -1.363484 15 16 0 -2.008015 -0.269926 -0.244138 16 8 0 -1.769227 -1.365928 -1.135391 17 8 0 -1.662862 1.169586 -0.398577 18 1 0 -0.822551 2.061562 1.357141 19 1 0 -0.892193 -1.618759 1.850906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398009 0.000000 3 C 2.451918 1.438743 0.000000 4 C 2.845142 2.467955 1.400577 0.000000 5 H 2.688182 2.179610 3.458044 4.635275 0.000000 6 H 1.085202 2.166258 3.434404 3.909884 2.485332 7 C 2.476045 1.447575 2.483400 3.766929 1.090039 8 C 3.753996 2.476773 1.449466 2.474658 3.906818 9 H 2.681445 2.794166 2.170710 1.084929 4.930807 10 C 4.222991 2.833202 2.448984 3.714184 3.427023 11 C 3.715846 2.448268 2.846792 4.237325 2.139010 12 H 4.622049 3.452708 2.180282 2.682774 4.995850 13 H 5.311951 3.922949 3.447519 4.608201 4.304865 14 H 4.612575 3.446483 3.933715 5.322992 2.494638 15 S 3.016048 3.138925 2.783687 2.227116 4.861302 16 O 4.068697 3.795817 3.237986 2.961163 5.286317 17 O 1.934784 2.586237 2.951621 2.789823 3.966650 18 H 1.087209 2.185148 2.784571 2.679735 3.714460 19 H 3.928005 3.447943 2.155300 1.083819 5.574777 6 7 8 9 10 6 H 0.000000 7 C 2.719752 0.000000 8 C 4.618624 2.816899 0.000000 9 H 3.715339 4.221585 3.432103 0.000000 10 C 4.858744 2.426521 1.361705 4.600386 0.000000 11 C 4.065868 1.361877 2.434387 4.929162 1.438699 12 H 5.559273 3.906014 1.089220 3.691058 2.139180 13 H 5.923154 3.394201 2.140418 5.548860 1.090303 14 H 4.786597 2.142522 3.398920 6.009936 2.176464 15 S 3.714879 4.238739 3.737933 2.540923 4.652921 16 O 4.711759 4.571183 3.655052 3.635956 4.431186 17 O 2.363988 3.631297 4.154200 2.772383 4.824343 18 H 1.822146 3.450835 4.214188 2.111167 4.924999 19 H 4.988559 4.628699 2.695345 1.794805 4.047525 11 12 13 14 15 11 C 0.000000 12 H 3.432478 0.000000 13 H 2.175916 2.490390 0.000000 14 H 1.087583 4.306742 2.467515 0.000000 15 S 4.872289 4.068622 5.535049 5.846279 0.000000 16 O 4.850564 3.817228 5.109101 5.722388 1.432680 17 O 4.609167 4.792131 5.831499 5.521093 1.488347 18 H 4.616745 4.919551 6.007384 5.567748 3.066799 19 H 4.863610 2.445584 4.760671 5.924619 2.730131 16 17 18 19 16 O 0.000000 17 O 2.642544 0.000000 18 H 4.342419 2.141096 0.000000 19 H 3.122672 3.664556 3.713949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6893687 0.8229800 0.6961989 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3542720708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= -0.000107 -0.000074 -0.000029 Rot= 1.000000 0.000013 -0.000016 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.953460621224E-02 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.28D-06 Max=8.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.26D-08 Max=5.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.68D-09 Max=9.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016008263 -0.007216373 -0.009326332 2 6 0.000519050 -0.004025705 -0.001886857 3 6 0.001797052 0.000459002 -0.003160755 4 6 -0.009666055 0.000500573 -0.009860175 5 1 -0.000126671 -0.000026939 0.000080672 6 1 -0.001088918 -0.000675773 -0.000949099 7 6 -0.002003135 0.000125235 0.001539718 8 6 -0.000861215 0.001198149 0.001128596 9 1 0.000463317 -0.000261869 0.000427946 10 6 0.000878668 0.001309917 -0.000407503 11 6 0.000191001 -0.001133025 0.000784924 12 1 -0.000023946 0.000068100 0.000020863 13 1 -0.000038892 0.000003003 0.000014983 14 1 -0.000028681 0.000090911 0.000043737 15 16 0.007065998 -0.001721499 0.012568590 16 8 0.001789122 0.001166060 0.000540324 17 8 0.016655928 0.009793966 0.008457955 18 1 0.000748005 0.000339035 0.000495078 19 1 -0.000262365 0.000007231 -0.000512666 ------------------------------------------------------------------- Cartesian Forces: Max 0.016655928 RMS 0.004773886 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003871 at pt 69 Maximum DWI gradient std dev = 0.009354634 at pt 15 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.06278 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179631 1.986451 0.486008 2 6 0 0.802673 0.985079 0.361176 3 6 0 0.537457 -0.322989 0.882535 4 6 0 -0.695410 -0.609382 1.501905 5 1 0 2.141437 2.179231 -0.875023 6 1 0 -0.110780 2.901081 -0.095305 7 6 0 1.965294 1.182329 -0.471159 8 6 0 1.464745 -1.386157 0.567134 9 1 0 -1.180917 0.126990 2.134307 10 6 0 2.560626 -1.154882 -0.212185 11 6 0 2.820253 0.153475 -0.742052 12 1 0 1.254562 -2.379275 0.961754 13 1 0 3.259080 -1.956514 -0.453739 14 1 0 3.701811 0.295479 -1.362936 15 16 0 -2.004887 -0.270805 -0.238432 16 8 0 -1.767583 -1.364999 -1.134951 17 8 0 -1.647593 1.178889 -0.390810 18 1 0 -0.813253 2.066914 1.366808 19 1 0 -0.895749 -1.618611 1.843796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408279 0.000000 3 C 2.450502 1.432898 0.000000 4 C 2.834859 2.467351 1.409113 0.000000 5 H 2.697578 2.178641 3.452951 4.633989 0.000000 6 H 1.085916 2.171137 3.430891 3.900798 2.490283 7 C 2.482636 1.443391 2.477336 3.765973 1.089929 8 C 3.753004 2.470530 1.445568 2.478597 3.905089 9 H 2.679003 2.795521 2.173067 1.085308 4.930091 10 C 4.226635 2.828174 2.446154 3.719871 3.425110 11 C 3.723873 2.445262 2.842088 4.239950 2.140597 12 H 4.619828 3.447285 2.179180 2.688247 4.994024 13 H 5.315527 3.918034 3.444019 4.612732 4.304764 14 H 4.619910 3.442835 3.929094 5.325564 2.494263 15 S 2.991919 3.133555 2.778992 2.204118 4.857976 16 O 4.047384 3.790445 3.235621 2.945084 5.282950 17 O 1.890999 2.570379 2.941342 2.772533 3.948657 18 H 1.088008 2.189265 2.787576 2.682294 3.710609 19 H 3.918276 3.444125 2.157947 1.084236 5.571362 6 7 8 9 10 6 H 0.000000 7 C 2.721297 0.000000 8 C 4.615357 2.815266 0.000000 9 H 3.716443 4.219104 3.427123 0.000000 10 C 4.858076 2.425704 1.364471 4.598734 0.000000 11 C 4.069223 1.364873 2.433483 4.927829 1.435257 12 H 5.555511 3.904280 1.089121 3.686163 2.140812 13 H 5.922893 3.395073 2.141758 5.545497 1.090322 14 H 4.788727 2.144123 3.399638 6.008338 2.174874 15 S 3.697160 4.234158 3.732464 2.543040 4.650396 16 O 4.693112 4.567698 3.653147 3.641188 4.430467 17 O 2.327028 3.613782 4.145331 2.774977 4.815340 18 H 1.824028 3.446874 4.213366 2.118381 4.925063 19 H 4.980352 4.624916 2.693665 1.792440 4.048287 11 12 13 14 15 11 C 0.000000 12 H 3.430622 0.000000 13 H 2.174338 2.490069 0.000000 14 H 1.087569 4.306683 2.468627 0.000000 15 S 4.869869 4.063262 5.531484 5.843936 0.000000 16 O 4.848543 3.815532 5.106983 5.720440 1.434336 17 O 4.597444 4.786697 5.823242 5.508318 1.500831 18 H 4.616374 4.920217 6.007184 5.565545 3.075991 19 H 4.861643 2.445494 4.759774 5.923211 2.717064 16 17 18 19 16 O 0.000000 17 O 2.653207 0.000000 18 H 4.352881 2.138675 0.000000 19 H 3.114056 3.658516 3.717179 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6961052 0.8255993 0.6976371 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6213444852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= -0.000067 -0.000059 -0.000012 Rot= 1.000000 0.000010 -0.000020 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125793281740E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.51D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.52D-07 Max=7.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.90D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.93D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.97D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022557146 -0.010176961 -0.013065926 2 6 0.000877606 -0.005391628 -0.002756397 3 6 0.002618882 0.000380748 -0.004342499 4 6 -0.013195610 0.000753655 -0.013390185 5 1 -0.000166737 -0.000038839 0.000106057 6 1 -0.001395976 -0.000871672 -0.001208620 7 6 -0.002677882 0.000263443 0.002285649 8 6 -0.001191524 0.001664900 0.001632974 9 1 0.000654612 -0.000349646 0.000619574 10 6 0.001317978 0.001842775 -0.000633504 11 6 0.000316695 -0.001712420 0.001100868 12 1 -0.000031962 0.000088131 0.000018227 13 1 -0.000063474 -0.000006059 0.000008036 14 1 -0.000049458 0.000121144 0.000039777 15 16 0.009150391 -0.003097840 0.017132662 16 8 0.002497295 0.001310268 0.000655981 17 8 0.023157909 0.014671715 0.011758159 18 1 0.001066177 0.000533641 0.000702926 19 1 -0.000327778 0.000014644 -0.000663759 ------------------------------------------------------------------- Cartesian Forces: Max 0.023157909 RMS 0.006651980 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001588 at pt 71 Maximum DWI gradient std dev = 0.005958909 at pt 12 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.32851 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199438 1.977487 0.474396 2 6 0 0.803487 0.980361 0.358713 3 6 0 0.539813 -0.322705 0.878716 4 6 0 -0.706870 -0.608761 1.490272 5 1 0 2.139779 2.178849 -0.873970 6 1 0 -0.124847 2.892276 -0.107537 7 6 0 1.962992 1.182593 -0.469110 8 6 0 1.463717 -1.384714 0.568583 9 1 0 -1.174366 0.123841 2.141260 10 6 0 2.561806 -1.153255 -0.212752 11 6 0 2.820544 0.151935 -0.741077 12 1 0 1.254269 -2.378409 0.961896 13 1 0 3.258415 -1.956661 -0.453712 14 1 0 3.701227 0.296724 -1.362585 15 16 0 -2.001967 -0.271909 -0.232834 16 8 0 -1.765931 -1.364216 -1.134546 17 8 0 -1.632363 1.188821 -0.383083 18 1 0 -0.803112 2.072872 1.375682 19 1 0 -0.899041 -1.618464 1.837077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418979 0.000000 3 C 2.449664 1.427553 0.000000 4 C 2.824566 2.467167 1.417762 0.000000 5 H 2.707503 2.177512 3.448126 4.632906 0.000000 6 H 1.086761 2.175917 3.427911 3.892172 2.494980 7 C 2.489611 1.438972 2.471436 3.765141 1.089813 8 C 3.752246 2.464452 1.441403 2.482551 3.903460 9 H 2.676738 2.796963 2.175278 1.085838 4.929323 10 C 4.230625 2.823220 2.443270 3.725723 3.423190 11 C 3.732333 2.442202 2.837384 4.242668 2.142308 12 H 4.617873 3.442145 2.177908 2.693864 4.992307 13 H 5.319366 3.913158 3.440345 4.617293 4.304696 14 H 4.627597 3.439059 3.924495 5.328229 2.493845 15 S 2.968008 3.128686 2.774666 2.181706 4.855031 16 O 4.026112 3.785336 3.233330 2.929504 5.279752 17 O 1.846764 2.554815 2.931757 2.756319 3.930672 18 H 1.088961 2.192935 2.790916 2.685804 3.705775 19 H 3.908607 3.440647 2.160497 1.084760 5.568105 6 7 8 9 10 6 H 0.000000 7 C 2.722650 0.000000 8 C 4.612300 2.813742 0.000000 9 H 3.717905 4.216397 3.421773 0.000000 10 C 4.857519 2.424970 1.367428 4.596883 0.000000 11 C 4.072612 1.368071 2.432587 4.926253 1.431639 12 H 5.552095 3.902665 1.089033 3.681090 2.142534 13 H 5.922709 3.396067 2.143164 5.541834 1.090315 14 H 4.790707 2.145815 3.400456 6.006516 2.173208 15 S 3.681216 4.229929 3.727139 2.545165 4.648139 16 O 4.676070 4.564417 3.651259 3.646254 4.429844 17 O 2.291351 3.596389 4.136963 2.777814 4.806806 18 H 1.825215 3.441974 4.212460 2.126655 4.924803 19 H 4.972693 4.621217 2.691903 1.789960 4.049158 11 12 13 14 15 11 C 0.000000 12 H 3.428698 0.000000 13 H 2.172667 2.489662 0.000000 14 H 1.087584 4.306640 2.469793 0.000000 15 S 4.867707 4.058053 5.528001 5.841756 0.000000 16 O 4.846575 3.813825 5.104761 5.718439 1.435943 17 O 4.586031 4.781918 5.815390 5.495676 1.514237 18 H 4.615360 4.921172 6.006648 5.562543 3.085867 19 H 4.859682 2.445445 4.758838 5.921845 2.704475 16 17 18 19 16 O 0.000000 17 O 2.664684 0.000000 18 H 4.363696 2.135991 0.000000 19 H 3.105911 3.653453 3.721297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7024709 0.8281182 0.6989666 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8773428072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= -0.000041 -0.000048 -0.000011 Rot= 1.000000 0.000008 -0.000023 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166206978095E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=9.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.63D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=5.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.04D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028926633 -0.013166145 -0.016737822 2 6 0.001125862 -0.006452832 -0.003754320 3 6 0.003276816 0.000035695 -0.005417473 4 6 -0.016403104 0.000960189 -0.016678151 5 1 -0.000201855 -0.000047598 0.000126860 6 1 -0.001646358 -0.001033829 -0.001413298 7 6 -0.003280747 0.000457811 0.003032307 8 6 -0.001491082 0.002065711 0.002143049 9 1 0.000820677 -0.000443001 0.000757204 10 6 0.001782299 0.002339748 -0.000835574 11 6 0.000451036 -0.002271802 0.001428813 12 1 -0.000032584 0.000100335 0.000014147 13 1 -0.000088087 -0.000017618 -0.000000706 14 1 -0.000073193 0.000150993 0.000031308 15 16 0.011010630 -0.004627142 0.021581019 16 8 0.003224353 0.001463541 0.000785022 17 8 0.029467913 0.019737932 0.014925189 18 1 0.001386824 0.000732636 0.000833598 19 1 -0.000402768 0.000015378 -0.000821171 ------------------------------------------------------------------- Cartesian Forces: Max 0.029467913 RMS 0.008478100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003285 at pt 27 Maximum DWI gradient std dev = 0.004630436 at pt 12 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 1.59426 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219381 1.968362 0.462731 2 6 0 0.804255 0.975970 0.356047 3 6 0 0.542066 -0.322776 0.874980 4 6 0 -0.718053 -0.608150 1.478871 5 1 0 2.138195 2.178498 -0.872977 6 1 0 -0.137915 2.884037 -0.118775 7 6 0 1.960762 1.182948 -0.466988 8 6 0 1.462701 -1.383318 0.570078 9 1 0 -1.167938 0.120525 2.147599 10 6 0 2.563061 -1.151640 -0.213327 11 6 0 2.820867 0.150350 -0.740077 12 1 0 1.254065 -2.377655 0.961986 13 1 0 3.257703 -1.956864 -0.453753 14 1 0 3.700579 0.297956 -1.362369 15 16 0 -1.999179 -0.273167 -0.227262 16 8 0 -1.764246 -1.363486 -1.134146 17 8 0 -1.617131 1.199241 -0.375381 18 1 0 -0.792447 2.079163 1.383413 19 1 0 -0.902350 -1.618380 1.830386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429704 0.000000 3 C 2.449299 1.422946 0.000000 4 C 2.814184 2.467304 1.426191 0.000000 5 H 2.717800 2.176228 3.443741 4.631927 0.000000 6 H 1.087771 2.180335 3.425430 3.883864 2.499457 7 C 2.496853 1.434481 2.465925 3.764366 1.089691 8 C 3.751624 2.458780 1.437110 2.486459 3.901952 9 H 2.674518 2.798390 2.177197 1.086537 4.928453 10 C 4.234790 2.818564 2.440461 3.731571 3.421325 11 C 3.740992 2.439233 2.832877 4.245351 2.144082 12 H 4.616076 3.437483 2.176474 2.699549 4.990721 13 H 5.323294 3.908542 3.436636 4.621764 4.304679 14 H 4.635443 3.435309 3.920108 5.330852 2.493388 15 S 2.944185 3.124074 2.770438 2.159719 4.852368 16 O 4.004727 3.780334 3.230904 2.914259 5.276638 17 O 1.802133 2.539281 2.922682 2.741031 3.912674 18 H 1.090109 2.195899 2.794412 2.690037 3.699976 19 H 3.898928 3.437560 2.162804 1.085399 5.565012 6 7 8 9 10 6 H 0.000000 7 C 2.723858 0.000000 8 C 4.609426 2.812347 0.000000 9 H 3.719461 4.213499 3.416194 0.000000 10 C 4.857046 2.424337 1.370470 4.594858 0.000000 11 C 4.075960 1.371356 2.431719 4.924442 1.427973 12 H 5.548968 3.901190 1.088956 3.675959 2.144281 13 H 5.922563 3.397154 2.144579 5.537949 1.090284 14 H 4.792533 2.147529 3.401343 6.004483 2.171537 15 S 3.666607 4.225977 3.721935 2.546747 4.646067 16 O 4.660191 4.561263 3.649377 3.650716 4.429262 17 O 2.256649 3.579103 4.129028 2.780437 4.798636 18 H 1.825596 3.436182 4.211411 2.135705 4.924134 19 H 4.965414 4.617659 2.690185 1.787443 4.050145 11 12 13 14 15 11 C 0.000000 12 H 3.426761 0.000000 13 H 2.170980 2.489167 0.000000 14 H 1.087625 4.306617 2.471019 0.000000 15 S 4.865716 4.052997 5.524577 5.839683 0.000000 16 O 4.844610 3.812153 5.102451 5.716361 1.437508 17 O 4.574823 4.777709 5.807852 5.483110 1.528360 18 H 4.613628 4.922300 6.005698 5.558714 3.095793 19 H 4.857780 2.445555 4.757931 5.920555 2.691941 16 17 18 19 16 O 0.000000 17 O 2.676740 0.000000 18 H 4.374280 2.132539 0.000000 19 H 3.097787 3.649014 3.726081 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7085837 0.8305782 0.7002168 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1291640096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= -0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 -0.000023 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215613172720E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.83D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.034196798 -0.015882502 -0.019901655 2 6 0.001075462 -0.006999667 -0.004788805 3 6 0.003542946 -0.000571161 -0.006238106 4 6 -0.018847703 0.001075222 -0.019416137 5 1 -0.000227759 -0.000050234 0.000142890 6 1 -0.001815346 -0.001148862 -0.001547927 7 6 -0.003715102 0.000674017 0.003660374 8 6 -0.001685837 0.002321429 0.002578200 9 1 0.000923792 -0.000529957 0.000800885 10 6 0.002195720 0.002708865 -0.000949253 11 6 0.000566760 -0.002677379 0.001738508 12 1 -0.000022536 0.000102331 0.000011976 13 1 -0.000107581 -0.000029312 -0.000008077 14 1 -0.000096183 0.000178810 0.000022670 15 16 0.012555475 -0.006003285 0.025541313 16 8 0.003911901 0.001694689 0.000942569 17 8 0.034784377 0.024236446 0.017551385 18 1 0.001651670 0.000893676 0.000844035 19 1 -0.000493259 0.000006872 -0.000984845 ------------------------------------------------------------------- Cartesian Forces: Max 0.034784377 RMS 0.010023658 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005433 at pt 28 Maximum DWI gradient std dev = 0.003868591 at pt 25 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 1.86001 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.239329 1.959003 0.450979 2 6 0 0.804806 0.971975 0.353147 3 6 0 0.544058 -0.323235 0.871338 4 6 0 -0.728941 -0.607581 1.467564 5 1 0 2.136672 2.178196 -0.872013 6 1 0 -0.150167 2.876221 -0.129238 7 6 0 1.958621 1.183381 -0.464829 8 6 0 1.461735 -1.382002 0.571598 9 1 0 -1.161862 0.117058 2.153065 10 6 0 2.564365 -1.150066 -0.213863 11 6 0 2.821205 0.148794 -0.739039 12 1 0 1.253988 -2.377018 0.962067 13 1 0 3.256976 -1.957106 -0.453826 14 1 0 3.699878 0.299208 -1.362231 15 16 0 -1.996453 -0.274521 -0.221631 16 8 0 -1.762500 -1.362725 -1.133722 17 8 0 -1.601886 1.210021 -0.367707 18 1 0 -0.781550 2.085553 1.389753 19 1 0 -0.905895 -1.618401 1.823437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440144 0.000000 3 C 2.449287 1.419182 0.000000 4 C 2.803662 2.467652 1.434178 0.000000 5 H 2.728321 2.174823 3.439891 4.630974 0.000000 6 H 1.088985 2.184221 3.423392 3.875775 2.503714 7 C 2.504252 1.430058 2.460939 3.763600 1.089568 8 C 3.751064 2.453667 1.432817 2.490291 3.900585 9 H 2.672252 2.799710 2.178726 1.087398 4.927445 10 C 4.238989 2.814357 2.437817 3.737292 3.419564 11 C 3.749649 2.436465 2.828696 4.247910 2.145866 12 H 4.614357 3.433410 2.174916 2.705262 4.989284 13 H 5.327169 3.904338 3.433005 4.626067 4.304728 14 H 4.643275 3.431702 3.916053 5.333334 2.492895 15 S 2.920363 3.119482 2.766070 2.137965 4.849901 16 O 3.983115 3.775270 3.228159 2.899168 5.273534 17 O 1.757209 2.523581 2.913963 2.726524 3.894676 18 H 1.091474 2.197984 2.797900 2.694771 3.693263 19 H 3.889187 3.434865 2.164789 1.086147 5.562087 6 7 8 9 10 6 H 0.000000 7 C 2.724943 0.000000 8 C 4.606718 2.811097 0.000000 9 H 3.720943 4.210443 3.410496 0.000000 10 C 4.856628 2.423817 1.373512 4.592681 0.000000 11 C 4.079187 1.374632 2.430897 4.922408 1.424365 12 H 5.546090 3.899870 1.088891 3.670861 2.145999 13 H 5.922417 3.398309 2.145956 5.533911 1.090232 14 H 4.794175 2.149202 3.402270 6.002250 2.169916 15 S 3.653010 4.222231 3.716825 2.547363 4.644104 16 O 4.645134 4.558159 3.647489 3.654243 4.428671 17 O 2.222741 3.561931 4.121487 2.782532 4.790755 18 H 1.825140 3.429566 4.210183 2.145287 4.923003 19 H 4.958396 4.614282 2.688617 1.784935 4.051251 11 12 13 14 15 11 C 0.000000 12 H 3.424859 0.000000 13 H 2.169345 2.488582 0.000000 14 H 1.087685 4.306614 2.472310 0.000000 15 S 4.863819 4.048086 5.521188 5.837664 0.000000 16 O 4.842604 3.810554 5.100067 5.714176 1.439039 17 O 4.563751 4.774010 5.800573 5.470591 1.543012 18 H 4.611142 4.923501 6.004296 5.554066 3.105236 19 H 4.855979 2.445926 4.757115 5.919362 2.679110 16 17 18 19 16 O 0.000000 17 O 2.689164 0.000000 18 H 4.384154 2.127951 0.000000 19 H 3.089325 3.644927 3.731329 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7145580 0.8330157 0.7014133 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3827445665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= -0.000019 -0.000040 -0.000042 Rot= 1.000000 0.000007 -0.000021 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.271975112612E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.05D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.06D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.23D-09 Max=7.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.037709608 -0.018032654 -0.022222893 2 6 0.000649982 -0.007022833 -0.005762831 3 6 0.003336541 -0.001337437 -0.006763983 4 6 -0.020333817 0.001072696 -0.021446267 5 1 -0.000242281 -0.000045684 0.000155681 6 1 -0.001887696 -0.001209133 -0.001609410 7 6 -0.003937851 0.000876658 0.004094072 8 6 -0.001736523 0.002393732 0.002886064 9 1 0.000947541 -0.000601252 0.000744019 10 6 0.002505176 0.002903065 -0.000938360 11 6 0.000645827 -0.002849925 0.002010302 12 1 -0.000001279 0.000094406 0.000014588 13 1 -0.000118144 -0.000038606 -0.000011453 14 1 -0.000115022 0.000203426 0.000017976 15 16 0.013755333 -0.007015980 0.028788535 16 8 0.004520790 0.002046540 0.001135864 17 8 0.038497931 0.027585367 0.019323997 18 1 0.001819965 0.000989309 0.000731694 19 1 -0.000596865 -0.000011695 -0.001147596 ------------------------------------------------------------------- Cartesian Forces: Max 0.038497931 RMS 0.011130162 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006597 at pt 28 Maximum DWI gradient std dev = 0.003249137 at pt 24 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 2.12576 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.259149 1.949395 0.439130 2 6 0 0.805009 0.968375 0.349980 3 6 0 0.545683 -0.324078 0.867757 4 6 0 -0.739569 -0.607083 1.456209 5 1 0 2.135200 2.177963 -0.871042 6 1 0 -0.161682 2.868747 -0.139100 7 6 0 1.956570 1.183879 -0.462656 8 6 0 1.460849 -1.380787 0.573131 9 1 0 -1.156297 0.113435 2.157499 10 6 0 2.565706 -1.148552 -0.214321 11 6 0 2.821549 0.147324 -0.737946 12 1 0 1.254075 -2.376501 0.962180 13 1 0 3.256265 -1.957370 -0.453898 14 1 0 3.699137 0.300510 -1.362116 15 16 0 -1.993722 -0.275932 -0.215849 16 8 0 -1.760661 -1.361857 -1.133246 17 8 0 -1.586655 1.221054 -0.360089 18 1 0 -0.770653 2.091859 1.394563 19 1 0 -0.909845 -1.618568 1.816008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450096 0.000000 3 C 2.449521 1.416255 0.000000 4 C 2.792997 2.468103 1.441610 0.000000 5 H 2.738924 2.173341 3.436597 4.629998 0.000000 6 H 1.090439 2.187488 3.421733 3.867862 2.507707 7 C 2.511702 1.425803 2.456530 3.762812 1.089445 8 C 3.750528 2.449181 1.428624 2.494050 3.899370 9 H 2.669909 2.800851 2.179814 1.088401 4.926286 10 C 4.243121 2.810671 2.435394 3.742820 3.417940 11 C 3.758147 2.433956 2.824902 4.250296 2.147623 12 H 4.612678 3.429962 2.173286 2.711000 4.988008 13 H 5.330896 3.900623 3.429529 4.630170 4.304855 14 H 4.650950 3.428308 3.912380 5.335616 2.492365 15 S 2.896518 3.114700 2.761358 2.116208 4.847564 16 O 3.961223 3.769960 3.224937 2.884023 5.270371 17 O 1.712163 2.507608 2.905495 2.712669 3.876719 18 H 1.093062 2.199109 2.801253 2.699825 3.685697 19 H 3.879375 3.432525 2.166435 1.086991 5.559333 6 7 8 9 10 6 H 0.000000 7 C 2.725888 0.000000 8 C 4.604174 2.810001 0.000000 9 H 3.722280 4.207257 3.404758 0.000000 10 C 4.856232 2.423417 1.376490 4.590365 0.000000 11 C 4.082209 1.377831 2.430134 4.920164 1.420892 12 H 5.543447 3.898712 1.088834 3.665851 2.147647 13 H 5.922235 3.399519 2.147267 5.529768 1.090164 14 H 4.795575 2.150792 3.403215 5.999828 2.168381 15 S 3.640229 4.218621 3.711772 2.546698 4.642181 16 O 4.630666 4.555026 3.645573 3.656603 4.428021 17 O 2.189583 3.544904 4.114335 2.783932 4.783134 18 H 1.823875 3.422198 4.208755 2.155216 4.921388 19 H 4.951584 4.611112 2.687279 1.782467 4.052481 11 12 13 14 15 11 C 0.000000 12 H 3.423024 0.000000 13 H 2.167810 2.487913 0.000000 14 H 1.087757 4.306630 2.473665 0.000000 15 S 4.861951 4.043306 5.517813 5.835653 0.000000 16 O 4.840510 3.809061 5.097617 5.711850 1.440543 17 O 4.552794 4.770801 5.793535 5.458118 1.558036 18 H 4.607898 4.924705 6.002427 5.548624 3.113802 19 H 4.854313 2.446637 4.756441 5.918280 2.665690 16 17 18 19 16 O 0.000000 17 O 2.701754 0.000000 18 H 4.392959 2.122019 0.000000 19 H 3.080241 3.641005 3.736878 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7204978 0.8354617 0.7025756 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6427646465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= -0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 -0.000017 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332625501251E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.05D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.45D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.07D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.60D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.65D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.51D-09 Max=6.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.039108666 -0.019347921 -0.023487666 2 6 -0.000103500 -0.006657739 -0.006602203 3 6 0.002711555 -0.002128508 -0.007040129 4 6 -0.020879993 0.000942651 -0.022732865 5 1 -0.000245178 -0.000034560 0.000167431 6 1 -0.001856802 -0.001210415 -0.001602734 7 6 -0.003958691 0.001040173 0.004309097 8 6 -0.001644623 0.002285497 0.003049385 9 1 0.000895521 -0.000652649 0.000605553 10 6 0.002689682 0.002922682 -0.000798184 11 6 0.000682773 -0.002775430 0.002237095 12 1 0.000029498 0.000078786 0.000023719 13 1 -0.000117711 -0.000043359 -0.000009184 14 1 -0.000127368 0.000224020 0.000020211 15 16 0.014601477 -0.007586161 0.031231401 16 8 0.005034699 0.002528634 0.001362697 17 8 0.040225814 0.029442285 0.020037941 18 1 0.001876144 0.001011637 0.000526646 19 1 -0.000704631 -0.000039626 -0.001298211 ------------------------------------------------------------------- Cartesian Forces: Max 0.040225814 RMS 0.011715299 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007099 at pt 19 Maximum DWI gradient std dev = 0.002861802 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 2.39152 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278686 1.939580 0.427194 2 6 0 0.804764 0.965114 0.346504 3 6 0 0.546868 -0.325294 0.864170 4 6 0 -0.750022 -0.606690 1.444637 5 1 0 2.133772 2.177815 -0.870018 6 1 0 -0.172456 2.861589 -0.148502 7 6 0 1.954599 1.184433 -0.460478 8 6 0 1.460059 -1.379694 0.574677 9 1 0 -1.151347 0.109625 2.160810 10 6 0 2.567078 -1.147101 -0.214669 11 6 0 2.821893 0.145982 -0.736775 12 1 0 1.254364 -2.376104 0.962367 13 1 0 3.255605 -1.957636 -0.453933 14 1 0 3.698366 0.301894 -1.361968 15 16 0 -1.990925 -0.277379 -0.209811 16 8 0 -1.758687 -1.360802 -1.132689 17 8 0 -1.571506 1.232242 -0.352583 18 1 0 -0.759919 2.097960 1.397791 19 1 0 -0.914340 -1.618925 1.807898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459439 0.000000 3 C 2.449927 1.414086 0.000000 4 C 2.782236 2.468567 1.448465 0.000000 5 H 2.749450 2.171827 3.433836 4.628970 0.000000 6 H 1.092158 2.190116 3.420402 3.860133 2.511339 7 C 2.519082 1.421774 2.452688 3.761989 1.089327 8 C 3.750009 2.445321 1.424599 2.497764 3.898320 9 H 2.667527 2.801774 2.180450 1.089528 4.924971 10 C 4.247112 2.807510 2.433209 3.748132 3.416475 11 C 3.766352 2.431723 2.821500 4.252488 2.149327 12 H 4.611050 3.427121 2.171638 2.716795 4.986900 13 H 5.334407 3.897407 3.426250 4.634077 4.305066 14 H 4.658333 3.425152 3.909091 5.337669 2.491796 15 S 2.872707 3.109526 2.756107 2.094155 4.845305 16 O 3.939056 3.764197 3.221072 2.868572 5.267072 17 O 1.667263 2.491333 2.897225 2.699353 3.858878 18 H 1.094864 2.199268 2.804390 2.705074 3.677334 19 H 3.869542 3.430488 2.167771 1.087924 5.556749 6 7 8 9 10 6 H 0.000000 7 C 2.726636 0.000000 8 C 4.601801 2.809068 0.000000 9 H 3.723500 4.203958 3.399019 0.000000 10 C 4.855823 2.423139 1.379368 4.587913 0.000000 11 C 4.084937 1.380912 2.429441 4.917719 1.417600 12 H 5.541053 3.897723 1.088783 3.660950 2.149205 13 H 5.921977 3.400773 2.148497 5.525547 1.090084 14 H 4.796645 2.152274 3.404166 5.997220 2.166954 15 S 3.628182 4.215079 3.706725 2.544505 4.640240 16 O 4.616637 4.551767 3.643595 3.657615 4.427264 17 O 2.157258 3.528080 4.107603 2.784590 4.775790 18 H 1.821885 3.414133 4.207125 2.165385 4.919284 19 H 4.944986 4.608162 2.686231 1.780057 4.053846 11 12 13 14 15 11 C 0.000000 12 H 3.421279 0.000000 13 H 2.166406 2.487165 0.000000 14 H 1.087832 4.306663 2.475083 0.000000 15 S 4.860056 4.038632 5.514430 5.833614 0.000000 16 O 4.838270 3.807699 5.095100 5.709339 1.442028 17 O 4.541973 4.768101 5.786760 5.445728 1.573293 18 H 4.603908 4.925868 6.000098 5.542421 3.121217 19 H 4.852803 2.447758 4.755948 5.917317 2.651401 16 17 18 19 16 O 0.000000 17 O 2.714310 0.000000 18 H 4.400444 2.114699 0.000000 19 H 3.070277 3.637127 3.742628 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7265007 0.8379442 0.7037181 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9128682217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= -0.000022 -0.000042 -0.000098 Rot= 1.000000 0.000006 -0.000013 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.394616803728E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.57D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.17D-07 Max=5.95D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.26D-08 Max=3.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.75D-09 Max=6.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.038240646 -0.019590481 -0.023564633 2 6 -0.001061623 -0.006083522 -0.007260221 3 6 0.001786530 -0.002832636 -0.007145079 4 6 -0.020608098 0.000686310 -0.023299500 5 1 -0.000237287 -0.000018305 0.000180219 6 1 -0.001722752 -0.001150593 -0.001536067 7 6 -0.003813609 0.001148314 0.004314098 8 6 -0.001436759 0.002024510 0.003073333 9 1 0.000783021 -0.000684490 0.000414955 10 6 0.002751154 0.002796340 -0.000543015 11 6 0.000680361 -0.002482651 0.002419943 12 1 0.000066861 0.000058301 0.000040240 13 1 -0.000105504 -0.000041976 -0.000000265 14 1 -0.000131658 0.000240064 0.000031170 15 16 0.015070524 -0.007731631 0.032850255 16 8 0.005454056 0.003125707 0.001612899 17 8 0.039744915 0.029645276 0.019562257 18 1 0.001825215 0.000967593 0.000274224 19 1 -0.000804701 -0.000076131 -0.001424813 ------------------------------------------------------------------- Cartesian Forces: Max 0.039744915 RMS 0.011746801 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= -0.0024154823 Current lowest Hessian eigenvalue = 0.0002554286 Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007314 at pt 19 Maximum DWI gradient std dev = 0.002622644 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 2.65727 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297733 1.929675 0.415209 2 6 0 0.803991 0.962093 0.342643 3 6 0 0.547550 -0.326877 0.860463 4 6 0 -0.760436 -0.606446 1.432631 5 1 0 2.132381 2.177773 -0.868878 6 1 0 -0.182402 2.854767 -0.157572 7 6 0 1.952687 1.185041 -0.458289 8 6 0 1.459379 -1.378737 0.576243 9 1 0 -1.147083 0.105552 2.162936 10 6 0 2.568490 -1.145706 -0.214869 11 6 0 2.822236 0.144804 -0.735488 12 1 0 1.254900 -2.375829 0.962686 13 1 0 3.255037 -1.957876 -0.453891 14 1 0 3.697578 0.303400 -1.361721 15 16 0 -1.988000 -0.278857 -0.203371 16 8 0 -1.756513 -1.359469 -1.132019 17 8 0 -1.556564 1.243493 -0.345291 18 1 0 -0.749437 2.103792 1.399455 19 1 0 -0.919522 -1.619537 1.798879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468086 0.000000 3 C 2.450466 1.412566 0.000000 4 C 2.771490 2.468972 1.454772 0.000000 5 H 2.759689 2.170319 3.431557 4.627873 0.000000 6 H 1.094154 2.192122 3.419369 3.852644 2.514458 7 C 2.526236 1.417992 2.449370 3.761123 1.089215 8 C 3.749528 2.442045 1.420782 2.501482 3.897444 9 H 2.665215 2.802467 2.180645 1.090772 4.923503 10 C 4.250906 2.804834 2.431259 3.753239 3.415177 11 C 3.774132 2.429741 2.818464 4.254487 2.150967 12 H 4.609530 3.424835 2.170022 2.722709 4.985969 13 H 5.337655 3.894652 3.423181 4.637817 4.305364 14 H 4.665272 3.422219 3.906152 5.339486 2.491186 15 S 2.849081 3.103756 2.750103 2.071408 4.843085 16 O 3.916685 3.757720 3.216354 2.852479 5.263537 17 O 1.622918 2.474805 2.889153 2.686466 3.841268 18 H 1.096856 2.198514 2.807283 2.710464 3.668198 19 H 3.859803 3.428693 2.168846 1.088944 5.554332 6 7 8 9 10 6 H 0.000000 7 C 2.727090 0.000000 8 C 4.599618 2.808303 0.000000 9 H 3.724721 4.200559 3.393281 0.000000 10 C 4.855355 2.422984 1.382132 4.585312 0.000000 11 C 4.087265 1.383853 2.428825 4.915069 1.414513 12 H 5.538948 3.896905 1.088734 3.656142 2.150664 13 H 5.921598 3.402067 2.149643 5.521248 1.089999 14 H 4.797259 2.153631 3.405117 5.994422 2.165645 15 S 3.616888 4.211531 3.701615 2.540536 4.638228 16 O 4.602950 4.548253 3.641495 3.657105 4.426342 17 O 2.125974 3.511556 4.101369 2.784563 4.768790 18 H 1.819292 3.405406 4.205301 2.175774 4.916698 19 H 4.938668 4.605437 2.685515 1.777711 4.055357 11 12 13 14 15 11 C 0.000000 12 H 3.419638 0.000000 13 H 2.165150 2.486347 0.000000 14 H 1.087908 4.306716 2.476563 0.000000 15 S 4.858087 4.034028 5.511016 5.831517 0.000000 16 O 4.835805 3.806492 5.092502 5.706575 1.443501 17 O 4.531364 4.765986 5.780316 5.433499 1.588656 18 H 4.599181 4.926981 5.997320 5.535471 3.127317 19 H 4.851460 2.449348 4.755668 5.916476 2.635920 16 17 18 19 16 O 0.000000 17 O 2.726597 0.000000 18 H 4.406443 2.106112 0.000000 19 H 3.059142 3.633212 3.748554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7326676 0.8404925 0.7048504 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1959867023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= -0.000026 -0.000045 -0.000130 Rot= 1.000000 0.000005 -0.000007 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.454922171818E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.37D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.84D-07 Max=5.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.82D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.90D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.035064929 -0.018562985 -0.022372533 2 6 -0.002072991 -0.005454662 -0.007707286 3 6 0.000687708 -0.003381454 -0.007153159 4 6 -0.019650059 0.000310156 -0.023174416 5 1 -0.000219632 0.000001509 0.000195652 6 1 -0.001490778 -0.001029564 -0.001417911 7 6 -0.003540351 0.001190204 0.004128913 8 6 -0.001148822 0.001646858 0.002971077 9 1 0.000629356 -0.000699972 0.000202226 10 6 0.002702333 0.002561791 -0.000193614 11 6 0.000646464 -0.002018646 0.002562069 12 1 0.000107504 0.000035808 0.000064352 13 1 -0.000081323 -0.000033241 0.000016264 14 1 -0.000126691 0.000251050 0.000051925 15 16 0.015104783 -0.007518291 0.033638195 16 8 0.005788174 0.003807915 0.001869624 17 8 0.036929530 0.028141654 0.017813525 18 1 0.001684224 0.000872289 0.000021611 19 1 -0.000884499 -0.000120420 -0.001516514 ------------------------------------------------------------------- Cartesian Forces: Max 0.036929530 RMS 0.011221191 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007439 at pt 29 Maximum DWI gradient std dev = 0.002561169 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.92300 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.315969 1.919893 0.403249 2 6 0 0.802600 0.959175 0.338276 3 6 0 0.547644 -0.328855 0.856461 4 6 0 -0.771011 -0.606423 1.419884 5 1 0 2.131020 2.177866 -0.867526 6 1 0 -0.191336 2.848357 -0.166441 7 6 0 1.950801 1.185702 -0.456073 8 6 0 1.458819 -1.377936 0.577849 9 1 0 -1.143567 0.101072 2.163813 10 6 0 2.569964 -1.144351 -0.214866 11 6 0 2.822582 0.143825 -0.734025 12 1 0 1.255752 -2.375679 0.963217 13 1 0 3.254622 -1.958048 -0.453705 14 1 0 3.696795 0.305087 -1.361281 15 16 0 -1.984877 -0.280382 -0.196318 16 8 0 -1.754032 -1.357727 -1.131187 17 8 0 -1.542045 1.254702 -0.338392 18 1 0 -0.739215 2.109354 1.399612 19 1 0 -0.925565 -1.620516 1.788634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475940 0.000000 3 C 2.451142 1.411574 0.000000 4 C 2.760958 2.469256 1.460595 0.000000 5 H 2.769327 2.168839 3.429703 4.626694 0.000000 6 H 1.096414 2.193549 3.418640 3.845511 2.516827 7 C 2.532927 1.414450 2.446524 3.760211 1.089111 8 C 3.749138 2.439284 1.417193 2.505273 3.896754 9 H 2.663197 2.802944 2.180413 1.092144 4.921891 10 C 4.254441 2.802564 2.429518 3.758176 3.414053 11 C 3.781311 2.427952 2.815744 4.256302 2.152534 12 H 4.608234 3.423033 2.168480 2.728842 4.985227 13 H 5.340591 3.892279 3.420312 4.641437 4.305753 14 H 4.671557 3.419457 3.903513 5.341069 2.490531 15 S 2.825942 3.097148 2.743057 2.047409 4.840880 16 O 3.894267 3.750164 3.210457 2.835269 5.259617 17 O 1.579801 2.458165 2.881341 2.673914 3.824084 18 H 1.098987 2.196939 2.809961 2.716039 3.658259 19 H 3.850376 3.427084 2.169719 1.090067 5.552081 6 7 8 9 10 6 H 0.000000 7 C 2.727098 0.000000 8 C 4.597666 2.807718 0.000000 9 H 3.726178 4.197063 3.387501 0.000000 10 C 4.854775 2.422950 1.384776 4.582522 0.000000 11 C 4.089053 1.386639 2.428295 4.912192 1.411643 12 H 5.537215 3.896269 1.088686 3.651364 2.152024 13 H 5.921037 3.403397 2.150707 5.516832 1.089909 14 H 4.797232 2.154850 3.406072 5.991412 2.164459 15 S 3.606479 4.207902 3.696350 2.534468 4.636094 16 O 4.589542 4.544293 3.639179 3.654830 4.425169 17 O 2.096119 3.495509 4.095786 2.784004 4.762282 18 H 1.816265 3.396011 4.203313 2.186482 4.913634 19 H 4.932772 4.602939 2.685169 1.775429 4.057028 11 12 13 14 15 11 C 0.000000 12 H 3.418112 0.000000 13 H 2.164048 2.485471 0.000000 14 H 1.087982 4.306796 2.478102 0.000000 15 S 4.856001 4.029450 5.507555 5.829350 0.000000 16 O 4.832990 3.805464 5.089792 5.703456 1.444971 17 O 4.521122 4.764612 5.774346 5.421578 1.603986 18 H 4.593703 4.928069 5.994103 5.527757 3.132014 19 H 4.850290 2.451475 4.755626 5.915752 2.618804 16 17 18 19 16 O 0.000000 17 O 2.738293 0.000000 18 H 4.410833 2.096575 0.000000 19 H 3.046436 3.629210 3.754730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7391159 0.8431413 0.7059776 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4944620485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= -0.000029 -0.000049 -0.000163 Rot= 1.000000 0.000003 0.000000 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.510573407631E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=6.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.57D-07 Max=5.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.49D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029647285 -0.016140797 -0.019887905 2 6 -0.002984646 -0.004873438 -0.007916353 3 6 -0.000474055 -0.003745606 -0.007117962 4 6 -0.018096264 -0.000178419 -0.022350681 5 1 -0.000192823 0.000023384 0.000214676 6 1 -0.001171648 -0.000850657 -0.001255784 7 6 -0.003164101 0.001156299 0.003770148 8 6 -0.000817369 0.001187250 0.002753414 9 1 0.000454361 -0.000703721 -0.000005526 10 6 0.002559013 0.002255477 0.000229819 11 6 0.000592964 -0.001435468 0.002664216 12 1 0.000148044 0.000013812 0.000095731 13 1 -0.000044893 -0.000016184 0.000041923 14 1 -0.000110947 0.000256143 0.000083250 15 16 0.014600019 -0.007022583 0.033555710 16 8 0.006048778 0.004535629 0.002108464 17 8 0.031756464 0.024966765 0.014769403 18 1 0.001475213 0.000744261 -0.000189954 19 1 -0.000930825 -0.000172148 -0.001562590 ------------------------------------------------------------------- Cartesian Forces: Max 0.033555710 RMS 0.010164818 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007438 at pt 29 Maximum DWI gradient std dev = 0.002786950 at pt 36 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 3.18869 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.332837 1.910625 0.391465 2 6 0 0.800476 0.956171 0.333197 3 6 0 0.547003 -0.331312 0.851883 4 6 0 -0.782005 -0.606747 1.405970 5 1 0 2.129693 2.178143 -0.865807 6 1 0 -0.198903 2.842523 -0.175244 7 6 0 1.948907 1.186412 -0.453808 8 6 0 1.458394 -1.377330 0.579520 9 1 0 -1.140878 0.095911 2.163329 10 6 0 2.571544 -1.143002 -0.214570 11 6 0 2.822944 0.143099 -0.732288 12 1 0 1.257032 -2.375668 0.964096 13 1 0 3.254474 -1.958078 -0.453248 14 1 0 3.696067 0.307042 -1.360490 15 16 0 -1.981483 -0.281991 -0.188327 16 8 0 -1.751064 -1.355367 -1.130124 17 8 0 -1.528353 1.265709 -0.332207 18 1 0 -0.729192 2.114711 1.398347 19 1 0 -0.932705 -1.622058 1.776684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482826 0.000000 3 C 2.452017 1.410991 0.000000 4 C 2.751024 2.469372 1.465994 0.000000 5 H 2.777832 2.167405 3.428226 4.625426 0.000000 6 H 1.098877 2.194446 3.418273 3.838972 2.518062 7 C 2.538765 1.411128 2.444106 3.759265 1.089016 8 C 3.748936 2.436957 1.413849 2.509224 3.896280 9 H 2.661882 2.803263 2.179759 1.093668 4.920161 10 C 4.257622 2.800582 2.427948 3.762979 3.413114 11 C 3.787601 2.426257 2.813285 4.257943 2.154026 12 H 4.607374 3.421641 2.167054 2.735326 4.984704 13 H 5.343145 3.890173 3.417621 4.644992 4.306235 14 H 4.676846 3.416781 3.901115 5.342419 2.489830 15 S 2.803883 3.089389 2.734540 2.021384 4.838698 16 O 3.872119 3.740972 3.202835 2.816253 5.255076 17 O 1.539116 2.441724 2.873960 2.661650 3.807698 18 H 1.101162 2.194684 2.812530 2.721980 3.647415 19 H 3.841683 3.425615 2.170442 1.091328 5.550006 6 7 8 9 10 6 H 0.000000 7 C 2.726424 0.000000 8 C 4.596026 2.807337 0.000000 9 H 3.728286 4.193491 3.381583 0.000000 10 C 4.854001 2.423032 1.387296 4.579453 0.000000 11 C 4.090079 1.389242 2.427868 4.909044 1.409003 12 H 5.536005 3.895838 1.088634 3.646482 2.153291 13 H 5.920207 3.404750 2.151692 5.512210 1.089820 14 H 4.796275 2.155906 3.407041 5.988148 2.163404 15 S 3.597269 4.204123 3.690814 2.525809 4.633798 16 O 4.576382 4.539584 3.636479 3.650393 4.423604 17 O 2.068433 3.480289 4.091155 2.783211 4.756562 18 H 1.813038 3.385916 4.201232 2.197779 4.910097 19 H 4.927573 4.600684 2.685228 1.773203 4.058861 11 12 13 14 15 11 C 0.000000 12 H 3.416722 0.000000 13 H 2.163105 2.484556 0.000000 14 H 1.088053 4.306916 2.479690 0.000000 15 S 4.853773 4.024865 5.504061 5.827134 0.000000 16 O 4.829619 3.804656 5.086927 5.699816 1.446448 17 O 4.511552 4.764283 5.769131 5.410265 1.619074 18 H 4.587432 4.929215 5.990459 5.519217 3.135274 19 H 4.849291 2.454216 4.755836 5.915135 2.599420 16 17 18 19 16 O 0.000000 17 O 2.748874 0.000000 18 H 4.413482 2.086691 0.000000 19 H 3.031562 3.625109 3.761382 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7459898 0.8459313 0.7070963 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8094488014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= -0.000028 -0.000053 -0.000197 Rot= 1.000000 -0.000001 0.000009 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558893917942E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.34D-07 Max=4.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.48D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022290303 -0.012365845 -0.016223843 2 6 -0.003650224 -0.004384462 -0.007849218 3 6 -0.001597101 -0.003920349 -0.007067101 4 6 -0.015973546 -0.000773740 -0.020752847 5 1 -0.000156706 0.000045706 0.000236977 6 1 -0.000786349 -0.000624476 -0.001057234 7 6 -0.002693445 0.001036858 0.003245736 8 6 -0.000479360 0.000676857 0.002423068 9 1 0.000278824 -0.000700586 -0.000181710 10 6 0.002338438 0.001909586 0.000708177 11 6 0.000538683 -0.000790195 0.002720759 12 1 0.000184745 -0.000005581 0.000133086 13 1 0.000004513 0.000009921 0.000079381 14 1 -0.000081943 0.000253665 0.000125791 15 16 0.013392314 -0.006304278 0.032489346 16 8 0.006244169 0.005255902 0.002292571 17 8 0.024434352 0.020309215 0.010556749 18 1 0.001220946 0.000603363 -0.000329783 19 1 -0.000928008 -0.000231562 -0.001549902 ------------------------------------------------------------------- Cartesian Forces: Max 0.032489346 RMS 0.008665829 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007042 at pt 29 Maximum DWI gradient std dev = 0.003417703 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 3.45425 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.347303 1.902600 0.380172 2 6 0 0.797455 0.952825 0.327103 3 6 0 0.545363 -0.334419 0.846274 4 6 0 -0.793672 -0.607663 1.390396 5 1 0 2.128443 2.178688 -0.863464 6 1 0 -0.204432 2.837589 -0.184096 7 6 0 1.946985 1.187156 -0.451497 8 6 0 1.458129 -1.376999 0.581272 9 1 0 -1.139125 0.089588 2.161343 10 6 0 2.573297 -1.141619 -0.213807 11 6 0 2.823359 0.142719 -0.730119 12 1 0 1.258924 -2.375821 0.965554 13 1 0 3.254827 -1.957820 -0.452250 14 1 0 3.695524 0.309389 -1.359052 15 16 0 -1.977781 -0.283733 -0.178936 16 8 0 -1.747294 -1.352039 -1.128732 17 8 0 -1.516286 1.276198 -0.327326 18 1 0 -0.719292 2.120002 1.395745 19 1 0 -0.941188 -1.624543 1.762366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488409 0.000000 3 C 2.453234 1.410704 0.000000 4 C 2.742484 2.469291 1.470968 0.000000 5 H 2.784273 2.166038 3.427106 4.624110 0.000000 6 H 1.101370 2.194866 3.418404 3.833535 2.517537 7 C 2.543087 1.408030 2.442119 3.758343 1.088935 8 C 3.749105 2.434988 1.410794 2.513397 3.896087 9 H 2.662060 2.803561 2.178690 1.095379 4.918414 10 C 4.260280 2.798730 2.426491 3.767632 3.412388 11 C 3.792496 2.424516 2.811039 4.259409 2.155426 12 H 4.607333 3.420592 2.165806 2.742265 4.984468 13 H 5.345195 3.888177 3.415083 4.648506 4.306802 14 H 4.680564 3.414079 3.898906 5.343532 2.489102 15 S 2.784081 3.080111 2.723946 1.992448 4.836648 16 O 3.850901 3.729290 3.192566 2.794548 5.249547 17 O 1.503148 2.426159 2.867372 2.649844 3.792885 18 H 1.103189 2.191990 2.815219 2.728685 3.635528 19 H 3.834566 3.424279 2.171055 1.092779 5.548170 6 7 8 9 10 6 H 0.000000 7 C 2.724706 0.000000 8 C 4.594849 2.807220 0.000000 9 H 3.731788 4.189948 3.375385 0.000000 10 C 4.852912 2.423212 1.389660 4.575946 0.000000 11 C 4.089985 1.391586 2.427579 4.905574 1.406639 12 H 5.535588 3.895672 1.088577 3.641262 2.154466 13 H 5.918980 3.406072 2.152591 5.507228 1.089736 14 H 4.793951 2.156739 3.408035 5.984591 2.162500 15 S 3.589908 4.200189 3.684918 2.513885 4.631359 16 O 4.563523 4.533636 3.633108 3.643179 4.421411 17 O 2.044362 3.466640 4.088049 2.782762 4.752201 18 H 1.809947 3.375135 4.199231 2.210200 4.906116 19 H 4.923631 4.598737 2.685700 1.771047 4.060798 11 12 13 14 15 11 C 0.000000 12 H 3.415524 0.000000 13 H 2.162323 2.483651 0.000000 14 H 1.088122 4.307107 2.481279 0.000000 15 S 4.851453 4.020317 5.500678 5.825020 0.000000 16 O 4.825356 3.804144 5.083878 5.695407 1.447935 17 O 4.503280 4.765560 5.765241 5.400199 1.633518 18 H 4.580319 4.930601 5.986430 5.509794 3.137094 19 H 4.848454 2.457605 4.756274 5.914596 2.577004 16 17 18 19 16 O 0.000000 17 O 2.757399 0.000000 18 H 4.414164 2.077541 0.000000 19 H 3.013721 3.621029 3.768988 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7534357 0.8488921 0.7081809 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1378154006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= -0.000017 -0.000058 -0.000230 Rot= 1.000000 -0.000010 0.000022 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.598029331063E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.78D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.18D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013887696 -0.007674747 -0.011832095 2 6 -0.003936159 -0.003970698 -0.007453078 3 6 -0.002555836 -0.003910080 -0.006993583 4 6 -0.013255050 -0.001466477 -0.018217630 5 1 -0.000110829 0.000065652 0.000259421 6 1 -0.000379354 -0.000378298 -0.000835539 7 6 -0.002128710 0.000825550 0.002563308 8 6 -0.000178691 0.000150129 0.001974224 9 1 0.000129518 -0.000694987 -0.000294817 10 6 0.002066526 0.001554958 0.001214903 11 6 0.000516551 -0.000159654 0.002716574 12 1 0.000212470 -0.000020585 0.000172224 13 1 0.000067646 0.000044684 0.000132612 14 1 -0.000036013 0.000240585 0.000179384 15 16 0.011257840 -0.005382129 0.030220939 16 8 0.006370815 0.005888307 0.002362055 17 8 0.015758179 0.014716107 0.005675017 18 1 0.000944393 0.000470464 -0.000383907 19 1 -0.000855600 -0.000298783 -0.001460011 ------------------------------------------------------------------- Cartesian Forces: Max 0.030220939 RMS 0.006937830 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005862 at pt 33 Maximum DWI gradient std dev = 0.004431789 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26520 NET REACTION COORDINATE UP TO THIS POINT = 3.71945 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357739 1.896993 0.369915 2 6 0 0.793413 0.948861 0.319694 3 6 0 0.542363 -0.338402 0.839014 4 6 0 -0.805871 -0.609633 1.373117 5 1 0 2.127428 2.179613 -0.860151 6 1 0 -0.206890 2.834091 -0.192995 7 6 0 1.945095 1.187868 -0.449245 8 6 0 1.458055 -1.377105 0.583039 9 1 0 -1.138318 0.081367 2.157956 10 6 0 2.575316 -1.140161 -0.212278 11 6 0 2.823923 0.142821 -0.727312 12 1 0 1.261662 -2.376182 0.967919 13 1 0 3.256162 -1.957008 -0.450147 14 1 0 3.695510 0.312227 -1.356434 15 16 0 -1.973965 -0.285617 -0.167746 16 8 0 -1.742267 -1.347239 -1.126923 17 8 0 -1.507227 1.285573 -0.324666 18 1 0 -0.709621 2.125424 1.391907 19 1 0 -0.950881 -1.628629 1.745218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492189 0.000000 3 C 2.455042 1.410591 0.000000 4 C 2.736861 2.469072 1.475320 0.000000 5 H 2.787291 2.164805 3.426367 4.622945 0.000000 6 H 1.103529 2.194891 3.419230 3.830238 2.514454 7 C 2.544981 1.405263 2.440650 3.757637 1.088873 8 C 3.749967 2.433356 1.408161 2.517658 3.896293 9 H 2.665125 2.804165 2.177270 1.097258 4.916981 10 C 4.262167 2.796817 2.425062 3.771918 3.411926 11 C 3.795260 2.422580 2.808998 4.260681 2.156680 12 H 4.608698 3.419849 2.164845 2.749469 4.984642 13 H 5.346598 3.886112 3.412700 4.651862 4.307409 14 H 4.681944 3.411287 3.896877 5.344410 2.488435 15 S 2.768582 3.069188 2.710767 1.960533 4.835101 16 O 3.831772 3.714088 3.178395 2.769675 5.242555 17 O 1.475669 2.412783 2.862214 2.639352 3.781107 18 H 1.104749 2.189304 2.818439 2.736815 3.622644 19 H 3.830572 3.423177 2.171559 1.094459 5.546769 6 7 8 9 10 6 H 0.000000 7 C 2.721535 0.000000 8 C 4.594393 2.807474 0.000000 9 H 3.737916 4.186799 3.368777 0.000000 10 C 4.851363 2.423438 1.391741 4.571785 0.000000 11 C 4.088307 1.393479 2.427507 4.901827 1.404674 12 H 5.536363 3.895881 1.088512 3.635333 2.155527 13 H 5.917219 3.407219 2.153357 5.501693 1.089666 14 H 4.789793 2.157242 3.409048 5.980814 2.161796 15 S 3.585494 4.196359 3.678830 2.498374 4.629058 16 O 4.551167 4.525777 3.628625 3.632644 4.418254 17 O 2.026356 3.455951 4.087381 2.783814 4.750155 18 H 1.807446 3.363981 4.197714 2.224586 4.901864 19 H 4.921998 4.597283 2.686429 1.769060 4.062568 11 12 13 14 15 11 C 0.000000 12 H 3.414652 0.000000 13 H 2.161697 2.482871 0.000000 14 H 1.088190 4.307410 2.482703 0.000000 15 S 4.849371 4.016153 5.497956 5.823517 0.000000 16 O 4.819757 3.804034 5.080761 5.689984 1.449395 17 O 4.497429 4.769274 5.763675 5.392627 1.646543 18 H 4.572498 4.932564 5.982211 5.499659 3.137547 19 H 4.847741 2.461378 4.756750 5.914062 2.551434 16 17 18 19 16 O 0.000000 17 O 2.762347 0.000000 18 H 4.412511 2.070785 0.000000 19 H 2.992434 3.617529 3.778353 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7614388 0.8519592 0.7091498 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4634800768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000019 -0.000065 -0.000247 Rot= 1.000000 -0.000023 0.000039 -0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627829497349E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.74D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006380982 -0.003226856 -0.007761684 2 6 -0.003767963 -0.003553222 -0.006705610 3 6 -0.003150730 -0.003717957 -0.006829950 4 6 -0.009973116 -0.002211322 -0.014599345 5 1 -0.000057392 0.000077380 0.000272135 6 1 -0.000037128 -0.000167721 -0.000623518 7 6 -0.001500664 0.000537139 0.001772707 8 6 0.000028529 -0.000335356 0.001407886 9 1 0.000045020 -0.000688335 -0.000305512 10 6 0.001800108 0.001226353 0.001691718 11 6 0.000578851 0.000335755 0.002632188 12 1 0.000223236 -0.000029921 0.000201334 13 1 0.000142007 0.000083548 0.000204006 14 1 0.000028923 0.000213569 0.000240040 15 16 0.008038209 -0.004223593 0.026523732 16 8 0.006397628 0.006312140 0.002229657 17 8 0.007604522 0.009371775 0.001291837 18 1 0.000675124 0.000365990 -0.000366980 19 1 -0.000694183 -0.000369366 -0.001274641 ------------------------------------------------------------------- Cartesian Forces: Max 0.026523732 RMS 0.005326446 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003903 at pt 33 Maximum DWI gradient std dev = 0.004974699 at pt 36 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26455 NET REACTION COORDINATE UP TO THIS POINT = 3.98400 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363114 1.894669 0.361001 2 6 0 0.788498 0.944209 0.311008 3 6 0 0.537893 -0.343341 0.829686 4 6 0 -0.817411 -0.613271 1.355670 5 1 0 2.126958 2.180924 -0.855714 6 1 0 -0.205701 2.832347 -0.201929 7 6 0 1.943433 1.188399 -0.447336 8 6 0 1.458167 -1.377858 0.584547 9 1 0 -1.137819 0.070530 2.154295 10 6 0 2.577713 -1.138636 -0.209646 11 6 0 2.824860 0.143475 -0.723727 12 1 0 1.265305 -2.376804 0.971337 13 1 0 3.259208 -1.955317 -0.446035 14 1 0 3.696685 0.315470 -1.351929 15 16 0 -1.970781 -0.287461 -0.155049 16 8 0 -1.735587 -1.340531 -1.124783 17 8 0 -1.502412 1.293239 -0.324846 18 1 0 -0.700650 2.131143 1.386913 19 1 0 -0.960439 -1.635109 1.726094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494016 0.000000 3 C 2.457675 1.410537 0.000000 4 C 2.735967 2.469009 1.478638 0.000000 5 H 2.786180 2.163835 3.426020 4.622451 0.000000 6 H 1.104948 2.194675 3.420841 3.830481 2.508603 7 C 2.544089 1.403065 2.439786 3.757540 1.088834 8 C 3.751862 2.432134 1.406137 2.521404 3.896994 9 H 2.672743 2.805659 2.175750 1.099112 4.916573 10 C 4.263220 2.794748 2.423546 3.775326 3.411754 11 C 3.795589 2.420459 2.807187 4.261771 2.157704 12 H 4.611913 3.419431 2.164293 2.755987 4.985323 13 H 5.347421 3.883912 3.410496 4.654680 4.307936 14 H 4.680808 3.408552 3.895054 5.345158 2.488009 15 S 2.759094 3.057424 2.695603 1.928390 4.834804 16 O 3.815463 3.694934 3.159596 2.743101 5.233765 17 O 1.459488 2.402998 2.859053 2.632136 3.773876 18 H 1.105597 2.187223 2.822687 2.747074 3.609324 19 H 3.831398 3.422591 2.171914 1.096278 5.546157 6 7 8 9 10 6 H 0.000000 7 C 2.716904 0.000000 8 C 4.594869 2.808192 0.000000 9 H 3.748102 4.184762 3.361708 0.000000 10 C 4.849347 2.423613 1.393325 4.566781 0.000000 11 C 4.084924 1.394694 2.427732 4.898077 1.403271 12 H 5.538561 3.896558 1.088437 3.628200 2.156432 13 H 5.914973 3.407963 2.153905 5.495418 1.089625 14 H 4.783909 2.157356 3.410024 5.977126 2.161326 15 S 3.584816 4.193408 3.673370 2.480938 4.627773 16 O 4.539286 4.515485 3.622604 3.619499 4.413932 17 O 2.016289 3.449615 4.089838 2.788205 4.751285 18 H 1.805846 3.353269 4.197305 2.241901 4.897767 19 H 4.923928 4.596572 2.686812 1.767491 4.063508 11 12 13 14 15 11 C 0.000000 12 H 3.414273 0.000000 13 H 2.161180 2.482387 0.000000 14 H 1.088255 4.307843 2.483647 0.000000 15 S 4.848430 4.013272 5.497199 5.823764 0.000000 16 O 4.812566 3.804330 5.078054 5.683618 1.450743 17 O 4.495147 4.775935 5.765486 5.389021 1.657351 18 H 4.564520 4.935510 5.978238 5.489488 3.136962 19 H 4.847006 2.464488 4.756689 5.913356 2.525004 16 17 18 19 16 O 0.000000 17 O 2.762428 0.000000 18 H 4.408200 2.067613 0.000000 19 H 2.969028 3.615980 3.790407 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7695718 0.8548509 0.7098568 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7531451022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000097 -0.000081 -0.000222 Rot= 1.000000 -0.000036 0.000058 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650066176032E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.12D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.49D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001910565 -0.000484589 -0.005186357 2 6 -0.003248468 -0.003051794 -0.005738719 3 6 -0.003167644 -0.003355689 -0.006429207 4 6 -0.006491078 -0.002862010 -0.010194947 5 1 -0.000007461 0.000072291 0.000258648 6 1 0.000144928 -0.000052089 -0.000475581 7 6 -0.000922220 0.000228495 0.001017073 8 6 0.000111712 -0.000693362 0.000770239 9 1 0.000058012 -0.000675299 -0.000198158 10 6 0.001638350 0.000950061 0.002036282 11 6 0.000764734 0.000572896 0.002476874 12 1 0.000208859 -0.000034244 0.000199109 13 1 0.000215515 0.000114839 0.000284354 14 1 0.000104230 0.000175436 0.000296449 15 16 0.004062140 -0.002822148 0.021623452 16 8 0.006254438 0.006431001 0.001840608 17 8 0.002187990 0.005613483 -0.001245355 18 1 0.000454134 0.000296915 -0.000327119 19 1 -0.000457605 -0.000424191 -0.001007644 ------------------------------------------------------------------- Cartesian Forces: Max 0.021623452 RMS 0.004050151 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002040 at pt 33 Maximum DWI gradient std dev = 0.004030895 at pt 35 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26434 NET REACTION COORDINATE UP TO THIS POINT = 4.24834 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.364873 1.894795 0.352606 2 6 0 0.783093 0.939072 0.301348 3 6 0 0.532489 -0.349046 0.818498 4 6 0 -0.826506 -0.618988 1.340831 5 1 0 2.127247 2.182351 -0.850586 6 1 0 -0.202014 2.831644 -0.211558 7 6 0 1.942164 1.188564 -0.446065 8 6 0 1.458405 -1.379358 0.585360 9 1 0 -1.135927 0.056719 2.152661 10 6 0 2.580742 -1.137095 -0.205738 11 6 0 2.826537 0.144526 -0.719313 12 1 0 1.269509 -2.377751 0.975293 13 1 0 3.264675 -1.952627 -0.438993 14 1 0 3.699820 0.318899 -1.344930 15 16 0 -1.969335 -0.288876 -0.141869 16 8 0 -1.727153 -1.331728 -1.122657 17 8 0 -1.501470 1.299348 -0.327208 18 1 0 -0.692698 2.137267 1.380597 19 1 0 -0.967584 -1.644426 1.707145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494610 0.000000 3 C 2.461125 1.410494 0.000000 4 C 2.740219 2.469592 1.480732 0.000000 5 H 2.782269 2.163202 3.425940 4.623252 0.000000 6 H 1.105663 2.194388 3.423054 3.834940 2.501079 7 C 2.541468 1.401542 2.439375 3.758427 1.088809 8 C 3.754809 2.431424 1.404711 2.523829 3.898084 9 H 2.685749 2.808655 2.174454 1.100632 4.917937 10 C 4.263889 2.792695 2.421863 3.777518 3.411774 11 C 3.794411 2.418412 2.805554 4.262848 2.158464 12 H 4.616665 3.419374 2.164122 2.760460 4.986389 13 H 5.348168 3.881787 3.408459 4.656621 4.308270 14 H 4.678334 3.406192 3.893399 5.346080 2.487934 15 S 2.754491 3.046335 2.680494 1.900903 4.836447 16 O 3.800349 3.672282 3.136834 2.718075 5.222946 17 O 1.452086 2.396687 2.857767 2.630198 3.771101 18 H 1.105906 2.185958 2.828214 2.759788 3.596151 19 H 3.837202 3.422805 2.172077 1.098003 5.546547 6 7 8 9 10 6 H 0.000000 7 C 2.711495 0.000000 8 C 4.596151 2.809285 0.000000 9 H 3.763235 4.184387 3.353998 0.000000 10 C 4.847128 2.423681 1.394334 4.560796 0.000000 11 C 4.080507 1.395276 2.428205 4.894596 1.402401 12 H 5.541822 3.897606 1.088356 3.619248 2.157173 13 H 5.912606 3.408250 2.154193 5.488118 1.089617 14 H 4.777314 2.157228 3.410870 5.973804 2.161021 15 S 3.586910 4.192278 3.669797 2.465538 4.628904 16 O 4.526568 4.502615 3.614881 3.606250 4.408693 17 O 2.012434 3.447465 4.095009 2.797767 4.755571 18 H 1.804962 3.343536 4.198368 2.263010 4.894213 19 H 4.929779 4.596605 2.685905 1.766555 4.062896 11 12 13 14 15 11 C 0.000000 12 H 3.414369 0.000000 13 H 2.160693 2.482262 0.000000 14 H 1.088313 4.308337 2.483928 0.000000 15 S 4.849914 4.012675 5.500110 5.827183 0.000000 16 O 4.803968 3.804673 5.076539 5.676796 1.451942 17 O 4.496555 4.784965 5.770959 5.389848 1.666044 18 H 4.556935 4.939627 5.974859 5.479889 3.135901 19 H 4.845968 2.465351 4.755303 5.912230 2.501974 16 17 18 19 16 O 0.000000 17 O 2.757940 0.000000 18 H 4.401171 2.067079 0.000000 19 H 2.946609 3.617932 3.805706 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7773557 0.8571730 0.7101842 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9811298228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000214 -0.000118 -0.000151 Rot= 1.000000 -0.000039 0.000072 -0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.666919768020E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000377540 0.000365814 -0.004064946 2 6 -0.002623675 -0.002507380 -0.004802650 3 6 -0.002643153 -0.002869386 -0.005661726 4 6 -0.003477686 -0.003192622 -0.005961675 5 1 0.000022786 0.000048123 0.000209801 6 1 0.000168374 -0.000030491 -0.000412728 7 6 -0.000508948 -0.000045360 0.000431863 8 6 0.000134875 -0.000873442 0.000153191 9 1 0.000144149 -0.000645339 -0.000035286 10 6 0.001645208 0.000714183 0.002175844 11 6 0.001039383 0.000569995 0.002309522 12 1 0.000170492 -0.000037722 0.000151584 13 1 0.000270097 0.000128363 0.000348838 14 1 0.000169816 0.000139150 0.000336914 15 16 0.000304230 -0.001356498 0.016483772 16 8 0.005861800 0.006300009 0.001275302 17 8 -0.000390477 0.003480404 -0.001910429 18 1 0.000305963 0.000245995 -0.000302369 19 1 -0.000215695 -0.000433795 -0.000724824 ------------------------------------------------------------------- Cartesian Forces: Max 0.016483772 RMS 0.003082033 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001045 at pt 33 Maximum DWI gradient std dev = 0.003709705 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26452 NET REACTION COORDINATE UP TO THIS POINT = 4.51286 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.365412 1.895588 0.343599 2 6 0 0.777565 0.933694 0.290979 3 6 0 0.527116 -0.355152 0.806372 4 6 0 -0.832102 -0.626540 1.330568 5 1 0 2.128095 2.183371 -0.845817 6 1 0 -0.197922 2.830603 -0.222992 7 6 0 1.941299 1.188192 -0.445590 8 6 0 1.458793 -1.381520 0.585085 9 1 0 -1.130996 0.040337 2.154838 10 6 0 2.584810 -1.135640 -0.200639 11 6 0 2.829364 0.145718 -0.714006 12 1 0 1.273639 -2.379155 0.978514 13 1 0 3.272891 -1.949158 -0.428725 14 1 0 3.705421 0.322451 -1.335149 15 16 0 -1.970343 -0.289485 -0.129214 16 8 0 -1.717286 -1.320813 -1.120987 17 8 0 -1.503345 1.304265 -0.330423 18 1 0 -0.685635 2.143661 1.372748 19 1 0 -0.970864 -1.656116 1.690274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494793 0.000000 3 C 2.465075 1.410489 0.000000 4 C 2.748279 2.471053 1.481859 0.000000 5 H 2.777608 2.162853 3.425926 4.625475 0.000000 6 H 1.106043 2.194084 3.425537 3.842859 2.493427 7 C 2.538532 1.400565 2.439105 3.760285 1.088787 8 C 3.758387 2.431211 1.403717 2.524667 3.899217 9 H 2.703454 2.813300 2.173500 1.101582 4.921199 10 C 4.264779 2.791051 2.420194 3.778765 3.411844 11 C 3.793042 2.416771 2.804063 4.264153 2.158978 12 H 4.622016 3.419615 2.164144 2.762200 4.987477 13 H 5.349374 3.880137 3.406700 4.657832 4.308402 14 H 4.675964 3.404446 3.891899 5.347499 2.488057 15 S 2.752072 3.037059 2.667759 1.881531 4.840014 16 O 3.783888 3.647017 3.112002 2.697348 5.209797 17 O 1.448744 2.392909 2.858100 2.633906 3.771713 18 H 1.105998 2.185222 2.834715 2.774391 3.583391 19 H 3.846389 3.423762 2.172034 1.099396 5.547700 6 7 8 9 10 6 H 0.000000 7 C 2.706165 0.000000 8 C 4.597790 2.810431 0.000000 9 H 3.782894 4.185545 3.345565 0.000000 10 C 4.845119 2.423696 1.394895 4.553943 0.000000 11 C 4.076048 1.395514 2.428694 4.891403 1.401866 12 H 5.545330 3.898693 1.088276 3.608316 2.157754 13 H 5.910583 3.408282 2.154292 5.479699 1.089629 14 H 4.771143 2.157070 3.411473 5.970805 2.160766 15 S 3.589599 4.193396 3.669025 2.455642 4.633627 16 O 4.510999 4.487372 3.605807 3.595482 4.403335 17 O 2.011313 3.448523 4.101933 2.812948 4.762666 18 H 1.804478 3.334675 4.200700 2.287790 4.891336 19 H 4.938489 4.597031 2.683296 1.766186 4.060697 11 12 13 14 15 11 C 0.000000 12 H 3.414658 0.000000 13 H 2.160233 2.482383 0.000000 14 H 1.088360 4.308744 2.483726 0.000000 15 S 4.854748 4.014624 5.507788 5.834642 0.000000 16 O 4.794619 3.804422 5.076998 5.670267 1.453027 17 O 4.501304 4.795054 5.779866 5.394875 1.672905 18 H 4.549894 4.944698 5.972135 5.470913 3.134735 19 H 4.844471 2.463165 4.752419 5.910630 2.485393 16 17 18 19 16 O 0.000000 17 O 2.749872 0.000000 18 H 4.391537 2.067372 0.000000 19 H 2.927928 3.623618 3.823674 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7847618 0.8586003 0.7100879 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1423725618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000343 -0.000173 -0.000073 Rot= 1.000000 -0.000029 0.000078 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680069272158E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.01D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181180 0.000247018 -0.003585909 2 6 -0.002055656 -0.002048432 -0.004030783 3 6 -0.001895421 -0.002352255 -0.004608143 4 6 -0.001444076 -0.003069370 -0.002903635 5 1 0.000027137 0.000014402 0.000135527 6 1 0.000115998 -0.000057846 -0.000396303 7 6 -0.000264423 -0.000275473 0.000023849 8 6 0.000191782 -0.000899938 -0.000339436 9 1 0.000227173 -0.000585056 0.000085229 10 6 0.001766990 0.000506010 0.002132013 11 6 0.001320528 0.000468125 0.002179788 12 1 0.000122437 -0.000045269 0.000072783 13 1 0.000294513 0.000125605 0.000375235 14 1 0.000211824 0.000115753 0.000358268 15 16 -0.002265221 -0.000190199 0.012211932 16 8 0.005199610 0.006050909 0.000703254 17 8 -0.001545045 0.002185169 -0.001629812 18 1 0.000219224 0.000198317 -0.000287625 19 1 -0.000046194 -0.000387469 -0.000496232 ------------------------------------------------------------------- Cartesian Forces: Max 0.012211932 RMS 0.002419013 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000394 at pt 33 Maximum DWI gradient std dev = 0.003713355 at pt 36 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26456 NET REACTION COORDINATE UP TO THIS POINT = 4.77742 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.366063 1.895784 0.333708 2 6 0 0.772284 0.928252 0.280302 3 6 0 0.522632 -0.361204 0.794669 4 6 0 -0.834509 -0.634824 1.324728 5 1 0 2.128932 2.183480 -0.842658 6 1 0 -0.194930 2.828222 -0.236581 7 6 0 1.940766 1.187158 -0.445981 8 6 0 1.459482 -1.384090 0.583640 9 1 0 -1.123098 0.023081 2.160322 10 6 0 2.590140 -1.134390 -0.194711 11 6 0 2.833544 0.146877 -0.707850 12 1 0 1.277133 -2.381136 0.979690 13 1 0 3.283414 -1.945370 -0.416057 14 1 0 3.713421 0.326207 -1.322881 15 16 0 -1.973568 -0.289252 -0.117668 16 8 0 -1.706902 -1.308128 -1.120110 17 8 0 -1.507451 1.307976 -0.333355 18 1 0 -0.679198 2.149883 1.363626 19 1 0 -0.970788 -1.668566 1.676312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494926 0.000000 3 C 2.469060 1.410531 0.000000 4 C 2.757813 2.473018 1.482452 0.000000 5 H 2.773375 2.162668 3.425852 4.628432 0.000000 6 H 1.106327 2.193754 3.427946 3.852199 2.486636 7 C 2.536045 1.399953 2.438799 3.762603 1.088769 8 C 3.762001 2.431292 1.403038 2.524482 3.900007 9 H 2.723350 2.818916 2.172812 1.101971 4.925537 10 C 4.266182 2.790112 2.418941 3.779746 3.411863 11 C 3.792229 2.415736 2.802860 4.265799 2.159260 12 H 4.627032 3.419951 2.164170 2.761828 4.988210 13 H 5.351195 3.879225 3.405489 4.658879 4.308390 14 H 4.674404 3.403372 3.890718 5.349494 2.488108 15 S 2.749944 3.029918 2.658675 1.870128 4.844639 16 O 3.765167 3.620623 3.087696 2.681723 5.194413 17 O 1.446810 2.391225 2.860042 2.641318 3.774809 18 H 1.106052 2.184668 2.841420 2.789306 3.571332 19 H 3.856536 3.424998 2.171818 1.100367 5.549031 6 7 8 9 10 6 H 0.000000 7 C 2.701507 0.000000 8 C 4.599285 2.811240 0.000000 9 H 3.804663 4.187500 3.337031 0.000000 10 C 4.843621 2.423717 1.395195 4.546873 0.000000 11 C 4.072267 1.395640 2.428962 4.888431 1.401500 12 H 5.548306 3.899445 1.088213 3.596563 2.158143 13 H 5.909168 3.408274 2.154335 5.470821 1.089638 14 H 4.766061 2.156965 3.411772 5.967957 2.160526 15 S 3.591147 4.196378 3.671013 2.451548 4.641942 16 O 4.491778 4.470613 3.596459 3.588061 4.398990 17 O 2.010777 3.452171 4.109841 2.831450 4.772276 18 H 1.804251 3.326519 4.203724 2.314100 4.889114 19 H 4.947951 4.597438 2.679752 1.766108 4.057866 11 12 13 14 15 11 C 0.000000 12 H 3.414829 0.000000 13 H 2.159866 2.482572 0.000000 14 H 1.088397 4.308949 2.483405 0.000000 15 S 4.862803 4.018362 5.519749 5.845783 0.000000 16 O 4.785670 3.803285 5.079864 5.664986 1.453998 17 O 4.509172 4.804950 5.791674 5.403752 1.677773 18 H 4.543391 4.950230 5.969980 5.462437 3.133529 19 H 4.842830 2.458900 4.748985 5.908985 2.475165 16 17 18 19 16 O 0.000000 17 O 2.739117 0.000000 18 H 4.379836 2.067500 0.000000 19 H 2.914062 3.631332 3.842311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7921101 0.8590055 0.7095944 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2464674580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000435 -0.000219 -0.000030 Rot= 1.000000 -0.000010 0.000078 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.690834754765E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.93D-03 Max=6.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000275884 -0.000083113 -0.003264400 2 6 -0.001594345 -0.001729012 -0.003424630 3 6 -0.001234065 -0.001905141 -0.003562290 4 6 -0.000390351 -0.002607713 -0.001276010 5 1 0.000014731 -0.000016064 0.000057944 6 1 0.000057316 -0.000092786 -0.000386068 7 6 -0.000129085 -0.000457096 -0.000255643 8 6 0.000292812 -0.000840682 -0.000631831 9 1 0.000257570 -0.000491673 0.000126537 10 6 0.001881399 0.000347735 0.001992123 11 6 0.001540296 0.000375430 0.002083828 12 1 0.000082917 -0.000055681 -0.000002738 13 1 0.000291561 0.000114098 0.000365168 14 1 0.000230860 0.000104215 0.000364034 15 16 -0.003421723 0.000423782 0.009264568 16 8 0.004357943 0.005743149 0.000232866 17 8 -0.002165424 0.001323890 -0.001069084 18 1 0.000172820 0.000156389 -0.000272117 19 1 0.000030651 -0.000309727 -0.000342257 ------------------------------------------------------------------- Cartesian Forces: Max 0.009264568 RMS 0.002004351 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000084 at pt 32 Maximum DWI gradient std dev = 0.003852695 at pt 36 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26494 NET REACTION COORDINATE UP TO THIS POINT = 5.04236 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.367113 1.895009 0.323169 2 6 0 0.767470 0.922787 0.269616 3 6 0 0.519311 -0.366970 0.784130 4 6 0 -0.834893 -0.642710 1.321625 5 1 0 2.129276 2.182495 -0.841776 6 1 0 -0.193379 2.824285 -0.251970 7 6 0 1.940480 1.185459 -0.447207 8 6 0 1.460607 -1.386830 0.581331 9 1 0 -1.113572 0.006890 2.167100 10 6 0 2.596625 -1.133354 -0.188290 11 6 0 2.839014 0.147978 -0.700960 12 1 0 1.279933 -2.383687 0.978523 13 1 0 3.295409 -1.941605 -0.402136 14 1 0 3.723389 0.330255 -1.308675 15 16 0 -1.978147 -0.288522 -0.107185 16 8 0 -1.696972 -1.294177 -1.120161 17 8 0 -1.513436 1.310576 -0.335309 18 1 0 -0.672972 2.155731 1.353701 19 1 0 -0.968981 -1.680161 1.665044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495113 0.000000 3 C 2.472809 1.410595 0.000000 4 C 2.766903 2.474888 1.482836 0.000000 5 H 2.769784 2.162538 3.425686 4.631240 0.000000 6 H 1.106581 2.193394 3.430093 3.861061 2.480825 7 C 2.534152 1.399566 2.438432 3.764793 1.088765 8 C 3.765325 2.431447 1.402597 2.524098 3.900312 9 H 2.742677 2.824470 2.172253 1.102030 4.929772 10 C 4.268058 2.789839 2.418300 3.780991 3.411791 11 C 3.792124 2.415293 2.802085 4.267743 2.159355 12 H 4.631360 3.420225 2.164136 2.760655 4.988476 13 H 5.353480 3.878978 3.404911 4.660245 4.308288 14 H 4.673712 3.402875 3.889996 5.351923 2.487969 15 S 2.747443 3.024509 2.652903 1.863860 4.849378 16 O 3.744681 3.594423 3.065607 2.670189 5.177346 17 O 1.445410 2.391411 2.863453 2.649750 3.779696 18 H 1.106129 2.184094 2.847801 2.803305 3.559975 19 H 3.865840 3.426050 2.171520 1.101010 5.550086 6 7 8 9 10 6 H 0.000000 7 C 2.697633 0.000000 8 C 4.600386 2.811555 0.000000 9 H 3.825751 4.189375 3.329191 0.000000 10 C 4.842632 2.423729 1.395387 4.540218 0.000000 11 C 4.069351 1.395750 2.428973 4.885550 1.401212 12 H 5.550472 3.899723 1.088177 3.585588 2.158347 13 H 5.908291 3.408283 2.154410 5.462300 1.089632 14 H 4.762131 2.156911 3.411845 5.965046 2.160327 15 S 3.591090 4.200461 3.674964 2.450945 4.652833 16 O 4.469483 4.453372 3.588030 3.583185 4.396501 17 O 2.010177 3.457993 4.118392 2.849831 4.784037 18 H 1.804204 3.318860 4.206953 2.339501 4.887339 19 H 4.956465 4.597647 2.676448 1.766100 4.055538 11 12 13 14 15 11 C 0.000000 12 H 3.414780 0.000000 13 H 2.159618 2.482700 0.000000 14 H 1.088423 4.308971 2.483209 0.000000 15 S 4.873206 4.022880 5.534444 5.859520 0.000000 16 O 4.778148 3.801772 5.085134 5.661681 1.454827 17 O 4.519862 4.814213 5.805699 5.415977 1.680806 18 H 4.537262 4.955898 5.968180 5.454228 3.132418 19 H 4.841580 2.454359 4.746221 5.907887 2.468982 16 17 18 19 16 O 0.000000 17 O 2.726612 0.000000 18 H 4.366971 2.067226 0.000000 19 H 2.904535 3.639004 3.859874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7997600 0.8585159 0.7087771 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3112418077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000477 -0.000236 -0.000029 Rot= 1.000000 0.000015 0.000076 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700042562057E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000343483 -0.000332125 -0.002971924 2 6 -0.001237965 -0.001506233 -0.002955948 3 6 -0.000760385 -0.001563069 -0.002744568 4 6 0.000061477 -0.002050789 -0.000592963 5 1 -0.000000301 -0.000037936 -0.000005248 6 1 0.000016667 -0.000117855 -0.000369980 7 6 -0.000047146 -0.000576652 -0.000442205 8 6 0.000393514 -0.000751608 -0.000732076 9 1 0.000246067 -0.000384316 0.000116652 10 6 0.001915049 0.000250418 0.001838080 11 6 0.001663725 0.000316917 0.001993445 12 1 0.000059197 -0.000061926 -0.000051473 13 1 0.000273489 0.000100114 0.000337905 14 1 0.000233438 0.000097470 0.000358986 15 16 -0.003642867 0.000558891 0.007332227 16 8 0.003467712 0.005369846 -0.000135409 17 8 -0.002500298 0.000795189 -0.000480527 18 1 0.000151688 0.000126586 -0.000255045 19 1 0.000050421 -0.000232922 -0.000239930 ------------------------------------------------------------------- Cartesian Forces: Max 0.007332227 RMS 0.001720791 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004220845 at pt 36 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 5.30768 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.368423 1.893417 0.312215 2 6 0 0.763160 0.917294 0.258967 3 6 0 0.517014 -0.372431 0.774706 4 6 0 -0.834203 -0.649668 1.319768 5 1 0 2.129037 2.180521 -0.843149 6 1 0 -0.192978 2.819013 -0.268767 7 6 0 1.940401 1.183205 -0.449177 8 6 0 1.462210 -1.389599 0.578595 9 1 0 -1.103515 -0.007122 2.173560 10 6 0 2.604011 -1.132454 -0.181495 11 6 0 2.845557 0.149051 -0.693451 12 1 0 1.282336 -2.386644 0.975640 13 1 0 3.308247 -1.937963 -0.387573 14 1 0 3.734851 0.334582 -1.292981 15 16 0 -1.983343 -0.287703 -0.097520 16 8 0 -1.688138 -1.279409 -1.121182 17 8 0 -1.520942 1.312389 -0.335903 18 1 0 -0.666437 2.161398 1.343308 19 1 0 -0.966603 -1.690134 1.656054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495370 0.000000 3 C 2.476280 1.410661 0.000000 4 C 2.774779 2.476335 1.483153 0.000000 5 H 2.766694 2.162411 3.425439 4.633462 0.000000 6 H 1.106819 2.192998 3.431944 3.868638 2.475751 7 C 2.532742 1.399312 2.438016 3.766566 1.088777 8 C 3.768338 2.431582 1.402315 2.523956 3.900227 9 H 2.759894 2.829255 2.171717 1.101977 4.933123 10 C 4.270247 2.790019 2.418163 3.782617 3.411626 11 C 3.792604 2.415301 2.801703 4.269853 2.159324 12 H 4.635091 3.420405 2.164058 2.759574 4.988376 13 H 5.356032 3.879172 3.404815 4.662040 4.308132 14 H 4.673700 3.402799 3.889687 5.354574 2.487665 15 S 2.744656 3.020327 2.649479 1.860173 4.853840 16 O 3.723319 3.569198 3.046259 2.661582 5.159384 17 O 1.444283 2.393134 2.867985 2.657541 3.785935 18 H 1.106245 2.183423 2.853797 2.816166 3.549032 19 H 3.873702 3.426749 2.171229 1.101448 5.550763 6 7 8 9 10 6 H 0.000000 7 C 2.694387 0.000000 8 C 4.601097 2.811459 0.000000 9 H 3.844616 4.190590 3.322364 0.000000 10 C 4.841989 2.423698 1.395553 4.534137 0.000000 11 C 4.067155 1.395870 2.428826 4.882552 1.400964 12 H 5.551934 3.899613 1.088163 3.576230 2.158420 13 H 5.907751 3.408297 2.154538 5.454465 1.089615 14 H 4.759123 2.156900 3.411816 5.961832 2.160184 15 S 3.589766 4.205116 3.680101 2.451657 4.665240 16 O 4.445130 4.436480 3.581352 3.579920 4.396265 17 O 2.009456 3.465605 4.127499 2.865791 4.797534 18 H 1.804274 3.311414 4.210167 2.362803 4.885726 19 H 4.963451 4.597689 2.674018 1.766094 4.054241 11 12 13 14 15 11 C 0.000000 12 H 3.414569 0.000000 13 H 2.159461 2.482736 0.000000 14 H 1.088439 4.308891 2.483187 0.000000 15 S 4.885096 4.027640 5.550532 5.874870 0.000000 16 O 4.772614 3.800835 5.092715 5.660679 1.455511 17 O 4.532937 4.823003 5.821385 5.430973 1.682538 18 H 4.531228 4.961612 5.966475 5.445971 3.131824 19 H 4.841006 2.450676 4.744699 5.907618 2.464872 16 17 18 19 16 O 0.000000 17 O 2.713307 0.000000 18 H 4.353934 2.066578 0.000000 19 H 2.898681 3.645591 3.875850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8078094 0.8573343 0.7076977 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3496382678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000493 -0.000227 -0.000047 Rot= 1.000000 0.000043 0.000074 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708098046051E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.12D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000344173 -0.000455320 -0.002692244 2 6 -0.000967419 -0.001330157 -0.002599729 3 6 -0.000449541 -0.001304952 -0.002180798 4 6 0.000239606 -0.001558595 -0.000346871 5 1 -0.000009782 -0.000051548 -0.000048005 6 1 -0.000007149 -0.000131705 -0.000349436 7 6 0.000014358 -0.000632822 -0.000558349 8 6 0.000468068 -0.000655211 -0.000701096 9 1 0.000218837 -0.000285217 0.000088965 10 6 0.001869017 0.000198809 0.001707269 11 6 0.001688150 0.000280018 0.001889367 12 1 0.000048234 -0.000060822 -0.000071217 13 1 0.000250168 0.000087706 0.000309221 14 1 0.000224501 0.000090732 0.000346053 15 16 -0.003432278 0.000431207 0.005972184 16 8 0.002619780 0.004931927 -0.000424021 17 8 -0.002625898 0.000507996 0.000064530 18 1 0.000145831 0.000109047 -0.000238505 19 1 0.000049687 -0.000171093 -0.000167315 ------------------------------------------------------------------- Cartesian Forces: Max 0.005972184 RMS 0.001498820 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004549542 at pt 36 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26548 NET REACTION COORDINATE UP TO THIS POINT = 5.57316 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369772 1.891305 0.301002 2 6 0 0.759315 0.911794 0.248269 3 6 0 0.515500 -0.377617 0.766054 4 6 0 -0.832932 -0.655642 1.318340 5 1 0 2.128410 2.177776 -0.846406 6 1 0 -0.193365 2.812714 -0.286733 7 6 0 1.940534 1.180547 -0.451783 8 6 0 1.464277 -1.392307 0.575816 9 1 0 -1.093455 -0.018675 2.178947 10 6 0 2.612050 -1.131605 -0.174309 11 6 0 2.852902 0.150111 -0.685452 12 1 0 1.284674 -2.389758 0.971954 13 1 0 3.321589 -1.934410 -0.372478 14 1 0 3.747359 0.339088 -1.276177 15 16 0 -1.988730 -0.287074 -0.088525 16 8 0 -1.680775 -1.264209 -1.123173 17 8 0 -1.529615 1.313748 -0.334907 18 1 0 -0.659123 2.167223 1.332631 19 1 0 -0.964082 -1.698397 1.649004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495680 0.000000 3 C 2.479514 1.410720 0.000000 4 C 2.781445 2.477329 1.483437 0.000000 5 H 2.763969 2.162277 3.425134 4.635076 0.000000 6 H 1.107044 2.192561 3.433521 3.874894 2.471238 7 C 2.531674 1.399135 2.437565 3.767896 1.088803 8 C 3.771122 2.431695 1.402128 2.524121 3.899908 9 H 2.774603 2.833028 2.171138 1.101927 4.935339 10 C 4.272606 2.790462 2.418326 3.784500 3.411396 11 C 3.793478 2.415596 2.801574 4.271978 2.159218 12 H 4.638412 3.420522 2.163962 2.758876 4.988055 13 H 5.358714 3.879621 3.404996 4.664136 4.307942 14 H 4.674146 3.402989 3.889638 5.357245 2.487262 15 S 2.741913 3.017029 2.647578 1.857681 4.858056 16 O 3.701928 3.545403 3.029661 2.655217 5.141377 17 O 1.443325 2.396009 2.873208 2.664036 3.793326 18 H 1.106397 2.182638 2.859538 2.828247 3.538171 19 H 3.880241 3.427135 2.170996 1.101760 5.551153 6 7 8 9 10 6 H 0.000000 7 C 2.691605 0.000000 8 C 4.601518 2.811112 0.000000 9 H 3.860895 4.190938 3.316456 0.000000 10 C 4.841554 2.423627 1.395720 4.528486 0.000000 11 C 4.065486 1.396000 2.428607 4.879243 1.400740 12 H 5.552892 3.899263 1.088159 3.568524 2.158423 13 H 5.907406 3.408307 2.154704 5.447240 1.089594 14 H 4.756798 2.156918 3.411755 5.958134 2.160088 15 S 3.587660 4.210104 3.685938 2.452546 4.678436 16 O 4.419652 4.420574 3.576915 3.577750 4.398440 17 O 2.008677 3.474670 4.137092 2.878376 4.812372 18 H 1.804419 3.303918 4.213294 2.383914 4.884025 19 H 4.969024 4.597653 2.672518 1.766080 4.053942 11 12 13 14 15 11 C 0.000000 12 H 3.414274 0.000000 13 H 2.159363 2.482712 0.000000 14 H 1.088449 4.308771 2.483294 0.000000 15 S 4.897842 4.032502 5.567211 5.891121 0.000000 16 O 4.769291 3.801356 5.102584 5.662033 1.456065 17 O 4.547899 4.831569 5.838332 5.448156 1.683485 18 H 4.525011 4.967344 5.964634 5.437374 3.132269 19 H 4.841078 2.448118 4.744373 5.908105 2.461858 16 17 18 19 16 O 0.000000 17 O 2.700014 0.000000 18 H 4.341597 2.065637 0.000000 19 H 2.896055 3.650855 3.890515 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8161403 0.8556286 0.7063953 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3674316108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000506 -0.000203 -0.000064 Rot= 1.000000 0.000072 0.000074 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715216399553E-01 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.10D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000298818 -0.000483488 -0.002428623 2 6 -0.000761001 -0.001175750 -0.002326165 3 6 -0.000252840 -0.001100640 -0.001804396 4 6 0.000308241 -0.001182382 -0.000274039 5 1 -0.000012381 -0.000058657 -0.000072720 6 1 -0.000020690 -0.000137729 -0.000327029 7 6 0.000068456 -0.000640083 -0.000622408 8 6 0.000514930 -0.000556471 -0.000598790 9 1 0.000189768 -0.000205858 0.000060167 10 6 0.001772300 0.000173970 0.001604823 11 6 0.001634726 0.000251101 0.001765058 12 1 0.000044659 -0.000054121 -0.000070065 13 1 0.000226266 0.000078385 0.000285264 14 1 0.000207940 0.000082560 0.000326679 15 16 -0.003070310 0.000217419 0.004916841 16 8 0.001860721 0.004452182 -0.000639489 17 8 -0.002605177 0.000365427 0.000544432 18 1 0.000147847 0.000099851 -0.000224194 19 1 0.000045364 -0.000125718 -0.000115346 ------------------------------------------------------------------- Cartesian Forces: Max 0.004916841 RMS 0.001312699 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005014135 at pt 36 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 5.83871 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370977 1.888941 0.289628 2 6 0 0.755887 0.906332 0.237428 3 6 0 0.514560 -0.382538 0.757856 4 6 0 -0.831303 -0.660799 1.316932 5 1 0 2.127665 2.174477 -0.851110 6 1 0 -0.194288 2.805640 -0.305741 7 6 0 1.940907 1.177622 -0.454925 8 6 0 1.466774 -1.394869 0.573284 9 1 0 -1.083614 -0.028008 2.183042 10 6 0 2.620554 -1.130739 -0.166667 11 6 0 2.860787 0.151149 -0.677112 12 1 0 1.287198 -2.392778 0.968276 13 1 0 3.335273 -1.930872 -0.356745 14 1 0 3.760508 0.343635 -1.258645 15 16 0 -1.994088 -0.286758 -0.080166 16 8 0 -1.675089 -1.248906 -1.126078 17 8 0 -1.539143 1.314890 -0.332169 18 1 0 -0.650698 2.173503 1.321758 19 1 0 -0.961477 -1.705201 1.643511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496018 0.000000 3 C 2.482545 1.410769 0.000000 4 C 2.787190 2.477983 1.483693 0.000000 5 H 2.761527 2.162148 3.424793 4.636237 0.000000 6 H 1.107258 2.192085 3.434848 3.880084 2.467237 7 C 2.530839 1.399008 2.437089 3.768876 1.088835 8 C 3.773751 2.431807 1.401996 2.524486 3.899475 9 H 2.787034 2.835872 2.170486 1.101921 4.936531 10 C 4.275036 2.791045 2.418627 3.786453 3.411137 11 C 3.794576 2.416048 2.801559 4.273991 2.159074 12 H 4.641468 3.420607 2.163865 2.758507 4.987622 13 H 5.361442 3.880206 3.405304 4.666331 4.307738 14 H 4.674858 3.403323 3.889702 5.359778 2.486814 15 S 2.739508 3.014414 2.646652 1.855764 4.862189 16 O 3.681170 3.523328 3.015686 2.650687 5.124070 17 O 1.442490 2.399692 2.878734 2.669067 3.801798 18 H 1.106577 2.181737 2.865163 2.840055 3.527132 19 H 3.885813 3.427318 2.170831 1.101986 5.551381 6 7 8 9 10 6 H 0.000000 7 C 2.689192 0.000000 8 C 4.601748 2.810645 0.000000 9 H 3.874855 4.190483 3.311210 0.000000 10 C 4.841255 2.423539 1.395886 4.523053 0.000000 11 C 4.064199 1.396135 2.428360 4.875539 1.400537 12 H 5.553509 3.898794 1.088158 3.562099 2.158396 13 H 5.907194 3.408317 2.154888 5.440402 1.089571 14 H 4.754987 2.156953 3.411682 5.953894 2.160021 15 S 3.585121 4.215334 3.692217 2.453166 4.691983 16 O 4.393753 4.406122 3.574974 3.576410 4.403065 17 O 2.007902 3.484919 4.147068 2.887415 4.828206 18 H 1.804622 3.296180 4.216300 2.403305 4.882061 19 H 4.973515 4.597601 2.671721 1.766065 4.054343 11 12 13 14 15 11 C 0.000000 12 H 3.413949 0.000000 13 H 2.159301 2.482670 0.000000 14 H 1.088453 4.308641 2.483471 0.000000 15 S 4.910999 4.037498 5.584057 5.907756 0.000000 16 O 4.768217 3.803933 5.114751 5.665639 1.456509 17 O 4.564281 4.840058 5.856236 5.466991 1.683971 18 H 4.518398 4.973059 5.962485 5.428226 3.134163 19 H 4.841593 2.446476 4.744893 5.909093 2.459538 16 17 18 19 16 O 0.000000 17 O 2.687345 0.000000 18 H 4.330607 2.064467 0.000000 19 H 2.896217 3.654854 3.904415 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8245770 0.8535209 0.7048954 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3668274563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000522 -0.000173 -0.000074 Rot= 1.000000 0.000101 0.000074 -0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721542153605E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.04D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000233222 -0.000456723 -0.002185515 2 6 -0.000600576 -0.001034920 -0.002104454 3 6 -0.000128771 -0.000930861 -0.001543482 4 6 0.000331474 -0.000917327 -0.000270578 5 1 -0.000010251 -0.000061201 -0.000084800 6 1 -0.000028930 -0.000139472 -0.000304126 7 6 0.000116525 -0.000617584 -0.000650159 8 6 0.000541408 -0.000457527 -0.000465844 9 1 0.000162978 -0.000148358 0.000035694 10 6 0.001651440 0.000163621 0.001522894 11 6 0.001532010 0.000223985 0.001622681 12 1 0.000044557 -0.000044604 -0.000057149 13 1 0.000203418 0.000071955 0.000266263 14 1 0.000187266 0.000073298 0.000302160 15 16 -0.002682687 0.000017086 0.004044901 16 8 0.001210526 0.003958660 -0.000783834 17 8 -0.002491628 0.000299245 0.000948967 18 1 0.000152438 0.000094940 -0.000213015 19 1 0.000042024 -0.000094211 -0.000080605 ------------------------------------------------------------------- Cartesian Forces: Max 0.004044901 RMS 0.001153659 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005763595 at pt 72 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 6.10429 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371915 1.886519 0.278164 2 6 0 0.752842 0.900954 0.226411 3 6 0 0.514048 -0.387183 0.749912 4 6 0 -0.829429 -0.665374 1.315312 5 1 0 2.127016 2.170791 -0.856899 6 1 0 -0.195598 2.797964 -0.325699 7 6 0 1.941542 1.174534 -0.458520 8 6 0 1.469681 -1.397208 0.571206 9 1 0 -1.074118 -0.035613 2.185865 10 6 0 2.629390 -1.129808 -0.158521 11 6 0 2.868990 0.152148 -0.668591 12 1 0 1.290073 -2.395504 0.965199 13 1 0 3.349205 -1.927277 -0.340253 14 1 0 3.773943 0.348092 -1.240778 15 16 0 -1.999309 -0.286770 -0.072461 16 8 0 -1.671169 -1.233779 -1.129787 17 8 0 -1.549264 1.315961 -0.327621 18 1 0 -0.640992 2.180441 1.310718 19 1 0 -0.958738 -1.710927 1.639090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496360 0.000000 3 C 2.485397 1.410806 0.000000 4 C 2.792338 2.478441 1.483913 0.000000 5 H 2.759318 2.162036 3.424433 4.637122 0.000000 6 H 1.107461 2.191577 3.435942 3.884503 2.463749 7 C 2.530160 1.398923 2.436597 3.769618 1.088869 8 C 3.776270 2.431932 1.401899 2.524913 3.898998 9 H 2.797678 2.838027 2.169754 1.101969 4.936992 10 C 4.277471 2.791703 2.418970 3.788313 3.410875 11 C 3.795768 2.416573 2.801568 4.275806 2.158913 12 H 4.644346 3.420682 2.163774 2.758301 4.987140 13 H 5.364161 3.880864 3.405653 4.668435 4.307532 14 H 4.675690 3.403726 3.889780 5.362065 2.486355 15 S 2.737615 3.012366 2.646383 1.854150 4.866365 16 O 3.661509 3.503169 3.004192 2.647663 5.108011 17 O 1.441757 2.403929 2.884273 2.672653 3.811287 18 H 1.106779 2.180729 2.870768 2.852050 3.515754 19 H 3.890771 3.427403 2.170722 1.102150 5.551538 6 7 8 9 10 6 H 0.000000 7 C 2.687105 0.000000 8 C 4.601854 2.810132 0.000000 9 H 3.887018 4.189443 3.306354 0.000000 10 C 4.841064 2.423453 1.396041 4.517675 0.000000 11 C 4.063203 1.396267 2.428099 4.871476 1.400354 12 H 5.553895 3.898276 1.088157 3.556475 2.158357 13 H 5.907093 3.408333 2.155074 5.433734 1.089549 14 H 4.753577 2.156995 3.411595 5.949185 2.159970 15 S 3.582330 4.220753 3.698821 2.453384 4.705633 16 O 4.367931 4.393432 3.575615 3.575699 4.410099 17 O 2.007174 3.496121 4.157307 2.893117 4.844743 18 H 1.804874 3.288090 4.219169 2.421647 4.879735 19 H 4.977236 4.597551 2.671332 1.766056 4.055092 11 12 13 14 15 11 C 0.000000 12 H 3.413617 0.000000 13 H 2.159264 2.482633 0.000000 14 H 1.088453 4.308510 2.483677 0.000000 15 S 4.924263 4.042714 5.600856 5.924395 0.000000 16 O 4.769333 3.808874 5.129177 5.671320 1.456861 17 O 4.581669 4.848525 5.874841 5.486999 1.684160 18 H 4.511276 4.978722 5.959927 5.418421 3.137728 19 H 4.842308 2.445389 4.745839 5.910285 2.457726 16 17 18 19 16 O 0.000000 17 O 2.675726 0.000000 18 H 4.321369 2.063114 0.000000 19 H 2.898605 3.657694 3.918103 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8329658 0.8511003 0.7032193 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3489673597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000539 -0.000146 -0.000082 Rot= 1.000000 0.000127 0.000075 -0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727188929233E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.97D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165604 -0.000405134 -0.001965035 2 6 -0.000473809 -0.000907036 -0.001911339 3 6 -0.000048431 -0.000787143 -0.001348001 4 6 0.000332447 -0.000740898 -0.000296946 5 1 -0.000006129 -0.000060911 -0.000089227 6 1 -0.000034524 -0.000139371 -0.000281178 7 6 0.000155569 -0.000580615 -0.000654027 8 6 0.000555069 -0.000361893 -0.000326331 9 1 0.000139072 -0.000110010 0.000016597 10 6 0.001523754 0.000161242 0.001451612 11 6 0.001404113 0.000197839 0.001468999 12 1 0.000045831 -0.000034302 -0.000039267 13 1 0.000182137 0.000067714 0.000250490 14 1 0.000165310 0.000063855 0.000274140 15 16 -0.002322354 -0.000128719 0.003307442 16 8 0.000674265 0.003475963 -0.000864008 17 8 -0.002322836 0.000271302 0.001271301 18 1 0.000156284 0.000091516 -0.000205092 19 1 0.000039835 -0.000073401 -0.000060131 ------------------------------------------------------------------- Cartesian Forces: Max 0.003475963 RMS 0.001017881 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006820221 at pt 72 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 6.36987 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372518 1.884158 0.266666 2 6 0 0.750153 0.895701 0.215251 3 6 0 0.513868 -0.391544 0.742134 4 6 0 -0.827387 -0.669602 1.313325 5 1 0 2.126573 2.166832 -0.863514 6 1 0 -0.197212 2.789796 -0.346510 7 6 0 1.942432 1.171349 -0.462498 8 6 0 1.472989 -1.399258 0.569728 9 1 0 -1.065064 -0.042065 2.187539 10 6 0 2.638464 -1.128772 -0.149858 11 6 0 2.877335 0.153096 -0.660050 12 1 0 1.293409 -2.397796 0.963114 13 1 0 3.363315 -1.923569 -0.322948 14 1 0 3.787365 0.352366 -1.222956 15 16 0 -2.004351 -0.287054 -0.065437 16 8 0 -1.669014 -1.219056 -1.134156 17 8 0 -1.559748 1.317047 -0.321288 18 1 0 -0.629986 2.188134 1.299501 19 1 0 -0.955828 -1.715973 1.635209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496690 0.000000 3 C 2.488086 1.410828 0.000000 4 C 2.797158 2.478825 1.484096 0.000000 5 H 2.757293 2.161953 3.424063 4.637873 0.000000 6 H 1.107654 2.191044 3.436816 3.888394 2.460763 7 C 2.529578 1.398876 2.436097 3.770218 1.088902 8 C 3.778698 2.432073 1.401829 2.525285 3.898506 9 H 2.807082 2.839777 2.168953 1.102063 4.937073 10 C 4.279866 2.792402 2.419310 3.789969 3.410622 11 C 3.796962 2.417130 2.801559 4.277384 2.158743 12 H 4.647094 3.420753 2.163692 2.758093 4.986638 13 H 5.366831 3.881566 3.406001 4.670311 4.307333 14 H 4.676535 3.404160 3.889828 5.364054 2.485903 15 S 2.736299 3.010812 2.646605 1.852720 4.870628 16 O 3.643232 3.485035 2.995032 2.645826 5.093522 17 O 1.441117 2.408537 2.889642 2.674899 3.821662 18 H 1.106996 2.179625 2.876422 2.864580 3.503956 19 H 3.895395 3.427461 2.170645 1.102269 5.551665 6 7 8 9 10 6 H 0.000000 7 C 2.685311 0.000000 8 C 4.601873 2.809606 0.000000 9 H 3.897949 4.188090 3.301666 0.000000 10 C 4.840961 2.423378 1.396173 4.512259 0.000000 11 C 4.062429 1.396392 2.427827 4.867172 1.400193 12 H 5.554114 3.897743 1.088155 3.551208 2.158311 13 H 5.907090 3.408358 2.155250 5.427075 1.089528 14 H 4.752481 2.157037 3.411486 5.944166 2.159926 15 S 3.579352 4.226309 3.705716 2.453198 4.719253 16 O 4.342521 4.382659 3.578810 3.575433 4.419430 17 O 2.006522 3.508052 4.167699 2.895878 4.861728 18 H 1.805171 3.279607 4.221902 2.439609 4.877015 19 H 4.980428 4.597490 2.671088 1.766060 4.055885 11 12 13 14 15 11 C 0.000000 12 H 3.413289 0.000000 13 H 2.159248 2.482611 0.000000 14 H 1.088451 4.308377 2.483891 0.000000 15 S 4.937424 4.048256 5.617502 5.940764 0.000000 16 O 4.772512 3.816271 5.145749 5.678849 1.457134 17 O 4.599701 4.856980 5.893907 5.507742 1.684124 18 H 4.503612 4.984312 5.956920 5.407940 3.143007 19 H 4.843013 2.444517 4.746838 5.911431 2.456299 16 17 18 19 16 O 0.000000 17 O 2.665429 0.000000 18 H 4.314072 2.061603 0.000000 19 H 2.902575 3.659482 3.932038 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8411924 0.8484352 0.7013881 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3149161299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 0.000076 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732251864854E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106100 -0.000347234 -0.001767041 2 6 -0.000373248 -0.000793766 -0.001733585 3 6 0.000005810 -0.000666525 -0.001189149 4 6 0.000320575 -0.000628970 -0.000334450 5 1 -0.000002030 -0.000059088 -0.000089409 6 1 -0.000038635 -0.000138686 -0.000258249 7 6 0.000182689 -0.000538647 -0.000642776 8 6 0.000560965 -0.000273622 -0.000193914 9 1 0.000117952 -0.000086398 0.000002590 10 6 0.001398784 0.000163490 0.001383492 11 6 0.001267266 0.000174005 0.001311910 12 1 0.000047510 -0.000024408 -0.000020607 13 1 0.000162612 0.000065030 0.000236268 14 1 0.000143984 0.000055068 0.000244424 15 16 -0.002008820 -0.000212722 0.002684649 16 8 0.000247652 0.003023441 -0.000892157 17 8 -0.002122666 0.000261514 0.001508302 18 1 0.000157639 0.000087967 -0.000199908 19 1 0.000038060 -0.000060448 -0.000050389 ------------------------------------------------------------------- Cartesian Forces: Max 0.003023441 RMS 0.000902485 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 15 Maximum DWI gradient std dev = 0.008165381 at pt 72 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 6.63548 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372767 1.881915 0.255178 2 6 0 0.747795 0.890588 0.204025 3 6 0 0.513961 -0.395631 0.734504 4 6 0 -0.825239 -0.673694 1.310876 5 1 0 2.126348 2.162674 -0.870779 6 1 0 -0.199071 2.781202 -0.368049 7 6 0 1.943542 1.168109 -0.466800 8 6 0 1.476696 -1.400977 0.568939 9 1 0 -1.056527 -0.047920 2.188228 10 6 0 2.647706 -1.127597 -0.140702 11 6 0 2.885681 0.153992 -0.651633 12 1 0 1.297282 -2.399574 0.962250 13 1 0 3.377541 -1.919696 -0.304852 14 1 0 3.800537 0.356412 -1.205511 15 16 0 -2.009207 -0.287525 -0.059104 16 8 0 -1.668550 -1.204893 -1.139029 17 8 0 -1.570382 1.318196 -0.313289 18 1 0 -0.617779 2.196595 1.288082 19 1 0 -0.952746 -1.720699 1.631368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496999 0.000000 3 C 2.490633 1.410831 0.000000 4 C 2.801850 2.479220 1.484243 0.000000 5 H 2.755391 2.161901 3.423690 4.638585 0.000000 6 H 1.107836 2.190491 3.437485 3.891939 2.458229 7 C 2.529043 1.398869 2.435594 3.770745 1.088934 8 C 3.781050 2.432227 1.401782 2.525533 3.898005 9 H 2.815755 2.841380 2.168098 1.102195 4.937099 10 C 4.282189 2.793129 2.419634 3.791365 3.410383 11 C 3.798093 2.417702 2.801521 4.278719 2.158568 12 H 4.649748 3.420819 2.163619 2.757770 4.986126 13 H 5.369422 3.882295 3.406337 4.671880 4.307145 14 H 4.677311 3.404610 3.889834 5.365736 2.485465 15 S 2.735540 3.009692 2.647239 1.851419 4.874947 16 O 3.626465 3.468942 2.988040 2.644878 5.080720 17 O 1.440561 2.413381 2.894746 2.675962 3.832721 18 H 1.107224 2.178446 2.882172 2.877867 3.491714 19 H 3.899885 3.427531 2.170576 1.102358 5.551770 6 7 8 9 10 6 H 0.000000 7 C 2.683768 0.000000 8 C 4.601822 2.809075 0.000000 9 H 3.908161 4.186683 3.296981 0.000000 10 C 4.840923 2.423315 1.396277 4.506768 0.000000 11 C 4.061816 1.396504 2.427543 4.862776 1.400055 12 H 5.554206 3.897204 1.088153 3.545943 2.158257 13 H 5.907165 3.408390 2.155410 5.420328 1.089507 14 H 4.751612 2.157076 3.411352 5.939025 2.159889 15 S 3.576189 4.231939 3.712915 2.452654 4.732781 16 O 4.317723 4.373813 3.584436 3.575443 4.430880 17 O 2.005961 3.520477 4.178147 2.896189 4.878930 18 H 1.805506 3.270743 4.224514 2.457766 4.873917 19 H 4.983253 4.597391 2.670799 1.766084 4.056508 11 12 13 14 15 11 C 0.000000 12 H 3.412965 0.000000 13 H 2.159251 2.482601 0.000000 14 H 1.088446 4.308240 2.484105 0.000000 15 S 4.950349 4.054230 5.633953 5.956679 0.000000 16 O 4.777567 3.826067 5.164284 5.687970 1.457343 17 O 4.618046 4.865419 5.913202 5.528821 1.683899 18 H 4.495437 4.989829 5.953476 5.396832 3.149894 19 H 4.843561 2.443607 4.747624 5.912358 2.455157 16 17 18 19 16 O 0.000000 17 O 2.656588 0.000000 18 H 4.308724 2.059958 0.000000 19 H 2.907496 3.660334 3.946548 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8491813 0.8455812 0.6994253 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2660080846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000569 -0.000109 -0.000098 Rot= 1.000000 0.000171 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736810866557E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.67D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.35D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058973 -0.000293016 -0.001590012 2 6 -0.000294203 -0.000696155 -0.001565705 3 6 0.000043878 -0.000567668 -0.001052175 4 6 0.000300956 -0.000560961 -0.000371952 5 1 0.000000988 -0.000056535 -0.000087325 6 1 -0.000041720 -0.000137841 -0.000235372 7 6 0.000196756 -0.000496637 -0.000622012 8 6 0.000561282 -0.000195832 -0.000076008 9 1 0.000099509 -0.000073105 -0.000007043 10 6 0.001280891 0.000168660 0.001314212 11 6 0.001131208 0.000153774 0.001158338 12 1 0.000049132 -0.000015515 -0.000003477 13 1 0.000144905 0.000063430 0.000222533 14 1 0.000124319 0.000047446 0.000214685 15 16 -0.001744778 -0.000243932 0.002166077 16 8 -0.000079678 0.002614747 -0.000882283 17 8 -0.001906422 0.000258602 0.001661763 18 1 0.000155838 0.000083495 -0.000196558 19 1 0.000036113 -0.000052957 -0.000047685 ------------------------------------------------------------------- Cartesian Forces: Max 0.002614747 RMS 0.000804454 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009770684 at pt 72 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 6.90111 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372675 1.879804 0.243737 2 6 0 0.745735 0.885612 0.192826 3 6 0 0.514284 -0.399471 0.727043 4 6 0 -0.823037 -0.677819 1.307921 5 1 0 2.126285 2.158365 -0.878578 6 1 0 -0.201134 2.772222 -0.390174 7 6 0 1.944817 1.164836 -0.471376 8 6 0 1.480802 -1.402348 0.568881 9 1 0 -1.048548 -0.053650 2.188116 10 6 0 2.657065 -1.126253 -0.131099 11 6 0 2.893922 0.154848 -0.643454 12 1 0 1.301741 -2.400806 0.962703 13 1 0 3.391838 -1.915609 -0.286046 14 1 0 3.813283 0.360225 -1.188707 15 16 0 -2.013890 -0.288090 -0.053439 16 8 0 -1.669647 -1.191367 -1.144263 17 8 0 -1.580974 1.319424 -0.303823 18 1 0 -0.604548 2.205766 1.276425 19 1 0 -0.949523 -1.725402 1.627165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497282 0.000000 3 C 2.493066 1.410814 0.000000 4 C 2.806555 2.479677 1.484360 0.000000 5 H 2.753542 2.161881 3.423316 4.639312 0.000000 6 H 1.108007 2.189920 3.437970 3.895263 2.456062 7 C 2.528505 1.398903 2.435096 3.771245 1.088964 8 C 3.783334 2.432385 1.401761 2.525627 3.897495 9 H 2.824121 2.843034 2.167204 1.102355 4.937326 10 C 4.284416 2.793871 2.419945 3.792490 3.410157 11 C 3.799111 2.418282 2.801466 4.279835 2.158386 12 H 4.652334 3.420877 2.163554 2.757271 4.985602 13 H 5.371908 3.883042 3.406661 4.673117 4.306969 14 H 4.677955 3.405072 3.889811 5.367135 2.485045 15 S 2.735263 3.008945 2.648248 1.850222 4.879247 16 O 3.611201 3.454811 2.983025 2.644558 5.069556 17 O 1.440081 2.418352 2.899550 2.676036 3.844208 18 H 1.107456 2.177213 2.888055 2.892022 3.479042 19 H 3.904375 3.427626 2.170494 1.102427 5.551846 6 7 8 9 10 6 H 0.000000 7 C 2.682422 0.000000 8 C 4.601709 2.808537 0.000000 9 H 3.918066 4.185432 3.292190 0.000000 10 C 4.840923 2.423258 1.396352 4.501201 0.000000 11 C 4.061302 1.396599 2.427247 4.858429 1.399939 12 H 5.554200 3.896657 1.088153 3.540430 2.158192 13 H 5.907288 3.408425 2.155550 5.413446 1.089487 14 H 4.750887 2.157111 3.411194 5.933938 2.159859 15 S 3.572812 4.237573 3.720446 2.451818 4.746195 16 O 4.293626 4.366786 3.592312 3.575600 4.444230 17 O 2.005502 3.533153 4.188570 2.894575 4.896136 18 H 1.805870 3.261534 4.227030 2.476545 4.870482 19 H 4.985817 4.597234 2.670357 1.766134 4.056840 11 12 13 14 15 11 C 0.000000 12 H 3.412645 0.000000 13 H 2.159271 2.482598 0.000000 14 H 1.088441 4.308096 2.484317 0.000000 15 S 4.962956 4.060729 5.650204 5.972025 0.000000 16 O 4.784273 3.838124 5.184563 5.698415 1.457501 17 O 4.636408 4.873833 5.932504 5.549872 1.683512 18 H 4.486813 4.995284 5.949634 5.385176 3.158179 19 H 4.843875 2.442513 4.748049 5.912977 2.454215 16 17 18 19 16 O 0.000000 17 O 2.649203 0.000000 18 H 4.305192 2.058201 0.000000 19 H 2.912831 3.660384 3.961831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8568923 0.8425852 0.6973573 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2039399699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000577 -0.000102 -0.000110 Rot= 1.000000 0.000186 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.740931395628E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024977 -0.000246945 -0.001431782 2 6 -0.000233026 -0.000613937 -0.001406411 3 6 0.000071036 -0.000488492 -0.000930104 4 6 0.000277033 -0.000520788 -0.000402559 5 1 0.000002616 -0.000053711 -0.000084012 6 1 -0.000043956 -0.000136784 -0.000212697 7 6 0.000198869 -0.000456727 -0.000595149 8 6 0.000556589 -0.000130085 0.000023670 9 1 0.000083651 -0.000066457 -0.000013175 10 6 0.001171231 0.000175441 0.001242064 11 6 0.001001228 0.000137766 0.001013369 12 1 0.000050408 -0.000007869 0.000011018 13 1 0.000128927 0.000062558 0.000208787 14 1 0.000106718 0.000041155 0.000186227 15 16 -0.001524798 -0.000237378 0.001742601 16 8 -0.000321427 0.002257348 -0.000847396 17 8 -0.001684803 0.000256009 0.001738504 18 1 0.000150912 0.000077851 -0.000194048 19 1 0.000033770 -0.000048955 -0.000048905 ------------------------------------------------------------------- Cartesian Forces: Max 0.002257348 RMS 0.000720610 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011597604 at pt 72 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 7.16676 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372281 1.877810 0.232366 2 6 0 0.743934 0.880751 0.181744 3 6 0 0.514808 -0.403111 0.719781 4 6 0 -0.820822 -0.682107 1.304460 5 1 0 2.126294 2.153935 -0.886826 6 1 0 -0.203367 2.762879 -0.412736 7 6 0 1.946189 1.161542 -0.476183 8 6 0 1.485296 -1.403374 0.569556 9 1 0 -1.041133 -0.059620 2.187381 10 6 0 2.666505 -1.124715 -0.121111 11 6 0 2.901981 0.155684 -0.635593 12 1 0 1.306814 -2.401503 0.964479 13 1 0 3.406170 -1.911262 -0.266633 14 1 0 3.825484 0.363834 -1.172720 15 16 0 -2.018421 -0.288670 -0.048388 16 8 0 -1.672148 -1.178482 -1.149743 17 8 0 -1.591354 1.320728 -0.293138 18 1 0 -0.590513 2.215543 1.264493 19 1 0 -0.946207 -1.730306 1.622317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497539 0.000000 3 C 2.495415 1.410775 0.000000 4 C 2.811360 2.480218 1.484451 0.000000 5 H 2.751675 2.161888 3.422946 4.640082 0.000000 6 H 1.108168 2.189336 3.438294 3.898454 2.454159 7 C 2.527921 1.398974 2.434610 3.771748 1.088995 8 C 3.785559 2.432539 1.401763 2.525567 3.896971 9 H 2.832504 2.844881 2.166285 1.102533 4.937932 10 C 4.286527 2.794618 2.420250 3.793362 3.409940 11 C 3.799982 2.418869 2.801408 4.280766 2.158198 12 H 4.654875 3.420921 2.163498 2.756582 4.985068 13 H 5.374267 3.883796 3.406979 4.674036 4.306802 14 H 4.678421 3.405544 3.889775 5.368293 2.484642 15 S 2.735367 3.008507 2.649609 1.849117 4.883438 16 O 3.597332 3.442492 2.979781 2.644666 5.059871 17 O 1.439664 2.423358 2.904056 2.675329 3.855853 18 H 1.107689 2.175951 2.894097 2.907063 3.465979 19 H 3.908946 3.427747 2.170387 1.102487 5.551882 6 7 8 9 10 6 H 0.000000 7 C 2.681212 0.000000 8 C 4.601538 2.807987 0.000000 9 H 3.927971 4.184484 3.287229 0.000000 10 C 4.840929 2.423201 1.396398 4.495569 0.000000 11 C 4.060828 1.396675 2.426941 4.854245 1.399843 12 H 5.554117 3.896101 1.088155 3.534511 2.158113 13 H 5.907427 3.408457 2.155671 5.406410 1.089466 14 H 4.750225 2.157140 3.411017 5.929044 2.159836 15 S 3.569191 4.243143 3.728331 2.450758 4.759495 16 O 4.270226 4.361394 3.602224 3.575812 4.459247 17 O 2.005146 3.545850 4.198898 2.891553 4.913160 18 H 1.806254 3.252034 4.229478 2.496227 4.866763 19 H 4.988183 4.597004 2.669718 1.766211 4.056842 11 12 13 14 15 11 C 0.000000 12 H 3.412329 0.000000 13 H 2.159306 2.482593 0.000000 14 H 1.088435 4.307947 2.484528 0.000000 15 S 4.975200 4.067819 5.666270 5.986745 0.000000 16 O 4.792390 3.852263 5.206357 5.709923 1.457620 17 O 4.654531 4.882211 5.951613 5.570588 1.682989 18 H 4.477819 5.000697 5.945447 5.373069 3.167595 19 H 4.843931 2.441180 4.748058 5.913264 2.453409 16 17 18 19 16 O 0.000000 17 O 2.643171 0.000000 18 H 4.303240 2.056353 0.000000 19 H 2.918188 3.659781 3.977975 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8643142 0.8394867 0.6952116 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1306860978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000581 -0.000100 -0.000123 Rot= 1.000000 0.000198 0.000075 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744665471646E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002874 -0.000210101 -0.001290021 2 6 -0.000186289 -0.000545320 -0.001256161 3 6 0.000090263 -0.000426072 -0.000819736 4 6 0.000251352 -0.000496651 -0.000422760 5 1 0.000003010 -0.000050838 -0.000079977 6 1 -0.000045442 -0.000135317 -0.000190473 7 6 0.000191483 -0.000419566 -0.000564144 8 6 0.000546586 -0.000076438 0.000103954 9 1 0.000070228 -0.000063726 -0.000016691 10 6 0.001069375 0.000182704 0.001166768 11 6 0.000880084 0.000125642 0.000880222 12 1 0.000051123 -0.000001499 0.000022484 13 1 0.000114479 0.000062110 0.000194877 14 1 0.000091214 0.000036109 0.000159934 15 16 -0.001340639 -0.000208294 0.001403460 16 8 -0.000492273 0.001952784 -0.000797723 17 8 -0.001466053 0.000250243 0.001749318 18 1 0.000143301 0.000071121 -0.000191553 19 1 0.000031073 -0.000046891 -0.000051778 ------------------------------------------------------------------- Cartesian Forces: Max 0.001952784 RMS 0.000647927 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013599369 at pt 72 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.43243 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371632 1.875897 0.221073 2 6 0 0.742351 0.875976 0.170848 3 6 0 0.515506 -0.406601 0.712749 4 6 0 -0.818624 -0.686649 1.300522 5 1 0 2.126279 2.149404 -0.895460 6 1 0 -0.205748 2.753186 -0.435600 7 6 0 1.947594 1.158233 -0.481181 8 6 0 1.490161 -1.404075 0.570937 9 1 0 -1.034259 -0.066090 2.186189 10 6 0 2.675994 -1.122960 -0.110797 11 6 0 2.909805 0.156523 -0.628097 12 1 0 1.312499 -2.401696 0.967518 13 1 0 3.420511 -1.906613 -0.246724 14 1 0 3.837077 0.367283 -1.157650 15 16 0 -2.022825 -0.289204 -0.043873 16 8 0 -1.675885 -1.166178 -1.155386 17 8 0 -1.601386 1.322087 -0.281498 18 1 0 -0.575897 2.225807 1.252250 19 1 0 -0.942846 -1.735566 1.616653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497773 0.000000 3 C 2.497711 1.410716 0.000000 4 C 2.816319 2.480847 1.484522 0.000000 5 H 2.749729 2.161918 3.422585 4.640903 0.000000 6 H 1.108320 2.188741 3.438483 3.901563 2.452422 7 C 2.527254 1.399079 2.434143 3.772269 1.089025 8 C 3.787730 2.432678 1.401790 2.525367 3.896432 9 H 2.841139 2.847003 2.165351 1.102723 4.939025 10 C 4.288509 2.795361 2.420559 3.794014 3.409729 11 C 3.800680 2.419460 2.801365 4.281553 2.158002 12 H 4.657390 3.420949 2.163449 2.755715 4.984520 13 H 5.376483 3.884548 3.407298 4.674671 4.306643 14 H 4.678678 3.406025 3.889746 5.369258 2.484257 15 S 2.735744 3.008313 2.651298 1.848096 4.887440 16 O 3.584681 3.431786 2.978100 2.645057 5.051445 17 O 1.439298 2.428319 2.908285 2.674047 3.867414 18 H 1.107920 2.174684 2.900310 2.922952 3.452571 19 H 3.913643 3.427885 2.170250 1.102542 5.551868 6 7 8 9 10 6 H 0.000000 7 C 2.680080 0.000000 8 C 4.601308 2.807422 0.000000 9 H 3.938086 4.183930 3.282063 0.000000 10 C 4.840913 2.423137 1.396419 4.489888 0.000000 11 C 4.060343 1.396732 2.426631 4.850299 1.399765 12 H 5.553974 3.895533 1.088159 3.528100 2.158020 13 H 5.907551 3.408481 2.155775 5.399219 1.089447 14 H 4.749560 2.157165 3.410826 5.924439 2.159824 15 S 3.565298 4.248592 3.736576 2.449534 4.772685 16 O 4.247447 4.357412 3.613950 3.576031 4.475699 17 O 2.004893 3.558367 4.209070 2.887586 4.929845 18 H 1.806647 3.242299 4.231882 2.516968 4.862811 19 H 4.990386 4.596697 2.668882 1.766317 4.056523 11 12 13 14 15 11 C 0.000000 12 H 3.412017 0.000000 13 H 2.159351 2.482580 0.000000 14 H 1.088429 4.307793 2.484737 0.000000 15 S 4.987067 4.075528 5.682171 6.000827 0.000000 16 O 4.801680 3.868290 5.229451 5.722260 1.457708 17 O 4.672207 4.890535 5.970357 5.590722 1.682360 18 H 4.468530 5.006086 5.940968 5.360604 3.177863 19 H 4.843741 2.439608 4.747665 5.913239 2.452686 16 17 18 19 16 O 0.000000 17 O 2.638313 0.000000 18 H 4.302586 2.054439 0.000000 19 H 2.923312 3.658675 3.994987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8714578 0.8363188 0.6930145 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0483192265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000207 0.000074 -0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748053589883E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009457 -0.000181687 -0.001162542 2 6 -0.000150820 -0.000487806 -0.001115698 3 6 0.000103372 -0.000376798 -0.000719585 4 6 0.000225701 -0.000480334 -0.000431601 5 1 0.000002535 -0.000048013 -0.000075454 6 1 -0.000046279 -0.000133273 -0.000168977 7 6 0.000177812 -0.000385116 -0.000530144 8 6 0.000531052 -0.000033952 0.000165250 9 1 0.000059004 -0.000063031 -0.000018397 10 6 0.000974188 0.000189245 0.001088840 11 6 0.000769000 0.000116659 0.000760488 12 1 0.000051119 0.000003676 0.000030945 13 1 0.000101304 0.000061813 0.000180812 14 1 0.000077661 0.000032087 0.000136298 15 16 -0.001184209 -0.000169204 0.001136217 16 8 -0.000606102 0.001697702 -0.000740390 17 8 -0.001256631 0.000240093 0.001707340 18 1 0.000133650 0.000063574 -0.000188542 19 1 0.000028186 -0.000045633 -0.000054860 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707340 RMS 0.000583828 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015739889 at pt 72 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 7.69813 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370782 1.874028 0.209855 2 6 0 0.740946 0.871256 0.160191 3 6 0 0.516358 -0.409990 0.705966 4 6 0 -0.816460 -0.691503 1.296155 5 1 0 2.126161 2.144785 -0.904422 6 1 0 -0.208262 2.743146 -0.458658 7 6 0 1.948978 1.154911 -0.486333 8 6 0 1.495371 -1.404477 0.572977 9 1 0 -1.027881 -0.073232 2.184679 10 6 0 2.685508 -1.120977 -0.100219 11 6 0 2.917368 0.157388 -0.620981 12 1 0 1.318774 -2.401430 0.971722 13 1 0 3.434840 -1.901635 -0.226425 14 1 0 3.848037 0.370619 -1.143528 15 16 0 -2.027122 -0.289652 -0.039805 16 8 0 -1.680699 -1.154361 -1.161135 17 8 0 -1.610970 1.323474 -0.269157 18 1 0 -0.560906 2.236438 1.239661 19 1 0 -0.939481 -1.741279 1.610093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497984 0.000000 3 C 2.499976 1.410639 0.000000 4 C 2.821458 2.481561 1.484580 0.000000 5 H 2.747661 2.161966 3.422235 4.641776 0.000000 6 H 1.108463 2.188137 3.438560 3.904624 2.450769 7 C 2.526478 1.399212 2.433700 3.772818 1.089055 8 C 3.789852 2.432798 1.401841 2.525051 3.895877 9 H 2.850181 2.849449 2.164410 1.102920 4.940661 10 C 4.290350 2.796091 2.420878 3.794481 3.409518 11 C 3.801193 2.420052 2.801349 4.282231 2.157799 12 H 4.659891 3.420957 2.163408 2.754693 4.983961 13 H 5.378543 3.885287 3.407623 4.675064 4.306487 14 H 4.678708 3.406513 3.889738 5.370073 2.483887 15 S 2.736295 3.008307 2.653290 1.847153 4.891197 16 O 3.573043 3.422483 2.977787 2.645641 5.044051 17 O 1.438968 2.433177 2.912264 2.672373 3.878693 18 H 1.108146 2.173430 2.906701 2.939616 3.438869 19 H 3.918486 3.428030 2.170079 1.102597 5.551796 6 7 8 9 10 6 H 0.000000 7 C 2.678981 0.000000 8 C 4.601023 2.806842 0.000000 9 H 3.948544 4.183818 3.276675 0.000000 10 C 4.840850 2.423061 1.396421 4.484171 0.000000 11 C 4.059810 1.396768 2.426321 4.846639 1.399703 12 H 5.553782 3.894952 1.088164 3.521159 2.157911 13 H 5.907632 3.408491 2.155864 5.391879 1.089428 14 H 4.748841 2.157184 3.410629 5.920181 2.159821 15 S 3.561118 4.253884 3.745169 2.448194 4.785774 16 O 4.225176 4.354613 3.627275 3.576238 4.493375 17 O 2.004737 3.570547 4.219035 2.883070 4.946069 18 H 1.807042 3.232379 4.234266 2.538839 4.858674 19 H 4.992443 4.596315 2.667873 1.766449 4.055920 11 12 13 14 15 11 C 0.000000 12 H 3.411709 0.000000 13 H 2.159404 2.482556 0.000000 14 H 1.088424 4.307634 2.484944 0.000000 15 S 4.998559 4.083848 5.697924 6.014287 0.000000 16 O 4.811931 3.886013 5.253650 5.735224 1.457775 17 O 4.689284 4.898785 5.988601 5.610099 1.681654 18 H 4.459017 5.011468 5.936248 5.347864 3.188724 19 H 4.843337 2.437833 4.746914 5.912940 2.452009 16 17 18 19 16 O 0.000000 17 O 2.634417 0.000000 18 H 4.302938 2.052479 0.000000 19 H 2.928068 3.657210 4.012826 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8783474 0.8331079 0.6907893 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9588252860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000576 -0.000109 -0.000154 Rot= 1.000000 0.000212 0.000073 -0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751127245225E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.36D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014325 -0.000160020 -0.001047468 2 6 -0.000123740 -0.000438660 -0.000985648 3 6 0.000111651 -0.000337254 -0.000628872 4 6 0.000201178 -0.000466424 -0.000429820 5 1 0.000001602 -0.000045260 -0.000070547 6 1 -0.000046580 -0.000130611 -0.000148444 7 6 0.000160843 -0.000353005 -0.000493787 8 6 0.000509898 -0.000001140 0.000209001 9 1 0.000049689 -0.000063147 -0.000018950 10 6 0.000884564 0.000194094 0.001008978 11 6 0.000668409 0.000109751 0.000654592 12 1 0.000050310 0.000007787 0.000036645 13 1 0.000089153 0.000061426 0.000166663 14 1 0.000065864 0.000028836 0.000115498 15 16 -0.001048787 -0.000128932 0.000927738 16 8 -0.000674994 0.001485583 -0.000679775 17 8 -0.001061319 0.000225860 0.001626343 18 1 0.000122648 0.000055538 -0.000184803 19 1 0.000025288 -0.000044423 -0.000057343 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626343 RMS 0.000526320 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018008460 at pt 72 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 7.96385 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369778 1.872166 0.198697 2 6 0 0.739687 0.866565 0.149804 3 6 0 0.517344 -0.413316 0.699444 4 6 0 -0.814340 -0.696700 1.291412 5 1 0 2.125886 2.140089 -0.913658 6 1 0 -0.210903 2.732761 -0.481838 7 6 0 1.950306 1.151579 -0.491604 8 6 0 1.500891 -1.404609 0.575613 9 1 0 -1.021949 -0.081144 2.182965 10 6 0 2.695025 -1.118759 -0.089430 11 6 0 2.924659 0.158298 -0.614240 12 1 0 1.325594 -2.400753 0.976968 13 1 0 3.449133 -1.896309 -0.205833 14 1 0 3.858373 0.373888 -1.130335 15 16 0 -2.031329 -0.289998 -0.036097 16 8 0 -1.686446 -1.142922 -1.166952 17 8 0 -1.620039 1.324858 -0.256334 18 1 0 -0.545712 2.247337 1.226692 19 1 0 -0.936136 -1.747493 1.602617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498178 0.000000 3 C 2.502232 1.410545 0.000000 4 C 2.826788 2.482351 1.484627 0.000000 5 H 2.745443 2.162028 3.421898 4.642697 0.000000 6 H 1.108599 2.187528 3.438542 3.907653 2.449145 7 C 2.525580 1.399370 2.433284 3.773400 1.089086 8 C 3.791928 2.432894 1.401912 2.524638 3.895309 9 H 2.859732 2.852237 2.163469 1.103122 4.942855 10 C 4.292047 2.796800 2.421211 3.794799 3.409305 11 C 3.801516 2.420642 2.801369 4.282831 2.157588 12 H 4.662384 3.420943 2.163375 2.753542 4.983390 13 H 5.380440 3.886007 3.407958 4.675255 4.306333 14 H 4.678507 3.407006 3.889763 5.370779 2.483531 15 S 2.736938 3.008443 2.655554 1.846279 4.894678 16 O 3.562213 3.414381 2.978665 2.646362 5.037478 17 O 1.438663 2.437886 2.916019 2.670461 3.889554 18 H 1.108368 2.172204 2.913273 2.956975 3.424914 19 H 3.923479 3.428170 2.169875 1.102656 5.551659 6 7 8 9 10 6 H 0.000000 7 C 2.677882 0.000000 8 C 4.600681 2.806247 0.000000 9 H 3.959423 4.184164 3.271064 0.000000 10 C 4.840723 2.422970 1.396406 4.478428 0.000000 11 C 4.059204 1.396786 2.426013 4.843284 1.399654 12 H 5.553548 3.894359 1.088172 3.513684 2.157789 13 H 5.907649 3.408485 2.155939 5.384399 1.089409 14 H 4.748035 2.157197 3.410430 5.916296 2.159828 15 S 3.556642 4.258997 3.754081 2.446774 4.798762 16 O 4.203275 4.352791 3.641995 3.576433 4.512086 17 O 2.004672 3.582282 4.228750 2.878321 4.961743 18 H 1.807431 3.222318 4.236649 2.561851 4.854395 19 H 4.994356 4.595861 2.666722 1.766604 4.055078 11 12 13 14 15 11 C 0.000000 12 H 3.411405 0.000000 13 H 2.159462 2.482518 0.000000 14 H 1.088419 4.307473 2.485151 0.000000 15 S 5.009694 4.092740 5.713538 6.027163 0.000000 16 O 4.822960 3.905242 5.278779 5.748657 1.457826 17 O 4.705660 4.906930 6.006244 5.628607 1.680899 18 H 4.449336 5.016860 5.931333 5.334919 3.199963 19 H 4.842750 2.435900 4.745863 5.912411 2.451352 16 17 18 19 16 O 0.000000 17 O 2.631268 0.000000 18 H 4.304028 2.050491 0.000000 19 H 2.932402 3.655512 4.031429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8850135 0.8298753 0.6885548 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8639786441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000569 -0.000117 -0.000170 Rot= 1.000000 0.000216 0.000072 -0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.753911452192E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013853 -0.000143196 -0.000943285 2 6 -0.000102830 -0.000395593 -0.000866202 3 6 0.000115960 -0.000304312 -0.000547139 4 6 0.000178349 -0.000451567 -0.000419044 5 1 0.000000562 -0.000042565 -0.000065305 6 1 -0.000046478 -0.000127417 -0.000129036 7 6 0.000143225 -0.000322854 -0.000455573 8 6 0.000483567 0.000023520 0.000237058 9 1 0.000041976 -0.000063313 -0.000018851 10 6 0.000799477 0.000196352 0.000928080 11 6 0.000578142 0.000104174 0.000562101 12 1 0.000048679 0.000010970 0.000039928 13 1 0.000077835 0.000060760 0.000152524 14 1 0.000055626 0.000026123 0.000097501 15 16 -0.000929292 -0.000092793 0.000765404 16 8 -0.000708863 0.001308519 -0.000618253 17 8 -0.000883236 0.000208672 0.001519318 18 1 0.000110936 0.000047332 -0.000180378 19 1 0.000022513 -0.000042812 -0.000058848 ------------------------------------------------------------------- Cartesian Forces: Max 0.001519318 RMS 0.000473973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020433718 at pt 72 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 8.22958 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.368666 1.870280 0.187574 2 6 0 0.738547 0.861885 0.139703 3 6 0 0.518449 -0.416609 0.693182 4 6 0 -0.812267 -0.702249 1.286345 5 1 0 2.125432 2.135327 -0.923109 6 1 0 -0.213671 2.722020 -0.505102 7 6 0 1.951559 1.148241 -0.496956 8 6 0 1.506679 -1.404499 0.578779 9 1 0 -1.016408 -0.089868 2.181132 10 6 0 2.704521 -1.116309 -0.078480 11 6 0 2.931680 0.159265 -0.607849 12 1 0 1.332898 -2.399709 0.983122 13 1 0 3.463361 -1.890635 -0.185040 14 1 0 3.868118 0.377123 -1.118016 15 16 0 -2.035459 -0.290235 -0.032666 16 8 0 -1.692994 -1.131758 -1.172811 17 8 0 -1.628561 1.326211 -0.243207 18 1 0 -0.530451 2.258432 1.213304 19 1 0 -0.932827 -1.754224 1.594249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498357 0.000000 3 C 2.504491 1.410436 0.000000 4 C 2.832311 2.483208 1.484667 0.000000 5 H 2.743062 2.162100 3.421574 4.643662 0.000000 6 H 1.108730 2.186914 3.438441 3.910654 2.447517 7 C 2.524553 1.399548 2.432897 3.774017 1.089118 8 C 3.793961 2.432963 1.402003 2.524146 3.894727 9 H 2.869848 2.855369 2.162531 1.103325 4.945601 10 C 4.293597 2.797483 2.421560 3.794995 3.409088 11 C 3.801652 2.421228 2.801428 4.283377 2.157371 12 H 4.664872 3.420907 2.163349 2.752281 4.982809 13 H 5.382170 3.886700 3.408304 4.675278 4.306178 14 H 4.678078 3.407501 3.889824 5.371405 2.483189 15 S 2.737614 3.008687 2.658058 1.845466 4.897883 16 O 3.552003 3.407300 2.980578 2.647188 5.031557 17 O 1.438374 2.442420 2.919571 2.668429 3.899922 18 H 1.108584 2.171018 2.920028 2.974959 3.410737 19 H 3.928618 3.428296 2.169639 1.102720 5.551454 6 7 8 9 10 6 H 0.000000 7 C 2.676765 0.000000 8 C 4.600278 2.805638 0.000000 9 H 3.970762 4.184961 3.265234 0.000000 10 C 4.840519 2.422862 1.396377 4.472666 0.000000 11 C 4.058511 1.396785 2.425711 4.840236 1.399615 12 H 5.553269 3.893754 1.088180 3.505686 2.157652 13 H 5.907587 3.408460 2.156004 5.376789 1.089391 14 H 4.747126 2.157205 3.410232 5.912787 2.159845 15 S 3.551871 4.263929 3.763268 2.445304 4.811643 16 O 4.181606 4.351774 3.657917 3.576623 4.531659 17 O 2.004690 3.593511 4.238180 2.873574 4.976810 18 H 1.807812 3.212147 4.239054 2.585993 4.850013 19 H 4.996120 4.595337 2.665459 1.766776 4.054042 11 12 13 14 15 11 C 0.000000 12 H 3.411106 0.000000 13 H 2.159523 2.482465 0.000000 14 H 1.088415 4.307309 2.485356 0.000000 15 S 5.020494 4.102138 5.729007 6.039501 0.000000 16 O 4.834618 3.925783 5.304675 5.762437 1.457866 17 O 4.721285 4.914937 6.023217 5.646196 1.680117 18 H 4.439533 5.022284 5.926268 5.321821 3.211416 19 H 4.842013 2.433853 4.744570 5.911691 2.450696 16 17 18 19 16 O 0.000000 17 O 2.628674 0.000000 18 H 4.305628 2.048488 0.000000 19 H 2.936314 3.653679 4.050732 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8914876 0.8266380 0.6863253 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7652909831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000560 -0.000127 -0.000186 Rot= 1.000000 0.000219 0.000070 -0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756426818357E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.88D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009743 -0.000129466 -0.000848830 2 6 -0.000086202 -0.000356604 -0.000757403 3 6 0.000117048 -0.000275884 -0.000473957 4 6 0.000157390 -0.000433916 -0.000401177 5 1 -0.000000331 -0.000039894 -0.000059774 6 1 -0.000046108 -0.000123877 -0.000110818 7 6 0.000126509 -0.000294200 -0.000415844 8 6 0.000452421 0.000041533 0.000251571 9 1 0.000035578 -0.000063084 -0.000018453 10 6 0.000718434 0.000195678 0.000846842 11 6 0.000497843 0.000099023 0.000482182 12 1 0.000046268 0.000013347 0.000041168 13 1 0.000067224 0.000059671 0.000138501 14 1 0.000046765 0.000023772 0.000082139 15 16 -0.000822113 -0.000063306 0.000638089 16 8 -0.000715543 0.001158625 -0.000557003 17 8 -0.000723907 0.000189949 0.001397517 18 1 0.000099043 0.000039209 -0.000175493 19 1 0.000019937 -0.000040577 -0.000059260 ------------------------------------------------------------------- Cartesian Forces: Max 0.001397517 RMS 0.000425809 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023082301 at pt 72 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 8.49532 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.367480 1.868349 0.176451 2 6 0 0.737506 0.857206 0.129892 3 6 0 0.519654 -0.419886 0.687174 4 6 0 -0.810240 -0.708142 1.281003 5 1 0 2.124802 2.130515 -0.932706 6 1 0 -0.216577 2.710907 -0.528453 7 6 0 1.952733 1.144902 -0.502350 8 6 0 1.512687 -1.404175 0.582401 9 1 0 -1.011211 -0.099409 2.179240 10 6 0 2.713971 -1.113638 -0.067418 11 6 0 2.938446 0.160298 -0.601774 12 1 0 1.340611 -2.398345 0.990047 13 1 0 3.477489 -1.884625 -0.164135 14 1 0 3.877318 0.380352 -1.106487 15 16 0 -2.039520 -0.290371 -0.029445 16 8 0 -1.700227 -1.120782 -1.178690 17 8 0 -1.636526 1.327512 -0.229904 18 1 0 -0.515218 2.269685 1.199452 19 1 0 -0.929559 -1.761457 1.585036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498523 0.000000 3 C 2.506763 1.410314 0.000000 4 C 2.838023 2.484127 1.484703 0.000000 5 H 2.740517 2.162180 3.421265 4.644669 0.000000 6 H 1.108858 2.186298 3.438262 3.913625 2.445880 7 C 2.523398 1.399742 2.432538 3.774671 1.089150 8 C 3.795950 2.433006 1.402112 2.523588 3.894133 9 H 2.880559 2.858837 2.161600 1.103529 4.948873 10 C 4.295004 2.798137 2.421927 3.795093 3.408867 11 C 3.801608 2.421808 2.801527 4.283887 2.157148 12 H 4.667353 3.420849 2.163331 2.750926 4.982219 13 H 5.383735 3.887364 3.408662 4.675163 4.306021 14 H 4.677433 3.407997 3.889923 5.371976 2.482858 15 S 2.738281 3.009018 2.660768 1.844705 4.900832 16 O 3.542249 3.401083 2.983383 2.648101 5.026161 17 O 1.438091 2.446767 2.922934 2.666361 3.909774 18 H 1.108796 2.169879 2.926975 2.993517 3.396347 19 H 3.933895 3.428402 2.169375 1.102789 5.551179 6 7 8 9 10 6 H 0.000000 7 C 2.675623 0.000000 8 C 4.599810 2.805017 0.000000 9 H 3.982576 4.186191 3.259198 0.000000 10 C 4.840228 2.422736 1.396338 4.466891 0.000000 11 C 4.057727 1.396768 2.425415 4.837487 1.399585 12 H 5.552938 3.893140 1.088190 3.497192 2.157504 13 H 5.907433 3.408416 2.156060 5.369062 1.089373 14 H 4.746113 2.157208 3.410038 5.909643 2.159871 15 S 3.546802 4.268692 3.772677 2.443803 4.824405 16 O 4.160032 4.351423 3.674857 3.576819 4.551937 17 O 2.004786 3.604214 4.247293 2.868989 4.991237 18 H 1.808181 3.201883 4.241510 2.611245 4.845565 19 H 4.997721 4.594747 2.664112 1.766961 4.052849 11 12 13 14 15 11 C 0.000000 12 H 3.410810 0.000000 13 H 2.159585 2.482396 0.000000 14 H 1.088411 4.307144 2.485560 0.000000 15 S 5.030985 4.111958 5.744317 6.051352 0.000000 16 O 4.846782 3.947440 5.331184 5.776472 1.457897 17 O 4.736143 4.922767 6.039479 5.662860 1.679326 18 H 4.429642 5.027768 5.921096 5.308607 3.222976 19 H 4.841151 2.431729 4.743083 5.910812 2.450031 16 17 18 19 16 O 0.000000 17 O 2.626480 0.000000 18 H 4.307560 2.046480 0.000000 19 H 2.939825 3.651786 4.070683 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8977993 0.8234104 0.6841112 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6640187056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000549 -0.000137 -0.000202 Rot= 1.000000 0.000220 0.000069 -0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758691036133E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003258 -0.000117418 -0.000763200 2 6 -0.000072721 -0.000320464 -0.000658869 3 6 0.000115370 -0.000250219 -0.000408908 4 6 0.000138262 -0.000412666 -0.000378047 5 1 -0.000000926 -0.000037207 -0.000054011 6 1 -0.000045608 -0.000120245 -0.000093768 7 6 0.000111872 -0.000266790 -0.000375094 8 6 0.000417391 0.000054056 0.000254558 9 1 0.000030246 -0.000062228 -0.000017983 10 6 0.000640988 0.000191746 0.000766164 11 6 0.000426795 0.000094028 0.000413657 12 1 0.000043166 0.000015014 0.000040725 13 1 0.000057250 0.000058076 0.000124701 14 1 0.000039119 0.000021661 0.000069177 15 16 -0.000724776 -0.000041083 0.000536661 16 8 -0.000701131 0.001029039 -0.000496613 17 8 -0.000583508 0.000171026 0.001269935 18 1 0.000087362 0.000031332 -0.000170481 19 1 0.000017590 -0.000037658 -0.000058607 ------------------------------------------------------------------- Cartesian Forces: Max 0.001269935 RMS 0.000381175 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026074623 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 8.76107 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.366250 1.866359 0.165285 2 6 0 0.736550 0.852526 0.120365 3 6 0 0.520944 -0.423153 0.681402 4 6 0 -0.808257 -0.714361 1.275426 5 1 0 2.124026 2.125671 -0.942372 6 1 0 -0.219634 2.699391 -0.551935 7 6 0 1.953840 1.141572 -0.507741 8 6 0 1.518865 -1.403662 0.586402 9 1 0 -1.006313 -0.109737 2.177328 10 6 0 2.723349 -1.110761 -0.056290 11 6 0 2.944977 0.161403 -0.595971 12 1 0 1.348644 -2.396700 0.997598 13 1 0 3.491475 -1.878306 -0.143203 14 1 0 3.886032 0.383593 -1.095648 15 16 0 -2.043517 -0.290419 -0.026378 16 8 0 -1.708039 -1.109930 -1.184566 17 8 0 -1.643946 1.328744 -0.216509 18 1 0 -0.500074 2.281098 1.185074 19 1 0 -0.926331 -1.769160 1.575038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498680 0.000000 3 C 2.509054 1.410180 0.000000 4 C 2.843923 2.485102 1.484736 0.000000 5 H 2.737813 2.162266 3.420968 4.645718 0.000000 6 H 1.108983 2.185677 3.438002 3.916558 2.444246 7 C 2.522121 1.399949 2.432204 3.775361 1.089182 8 C 3.797898 2.433021 1.402237 2.522972 3.893528 9 H 2.891877 2.862625 2.160680 1.103731 4.952636 10 C 4.296273 2.798763 2.422310 3.795108 3.408639 11 C 3.801395 2.422382 2.801665 4.284373 2.156919 12 H 4.669826 3.420770 2.163320 2.749487 4.981620 13 H 5.385138 3.887997 3.409032 4.674931 4.305859 14 H 4.676585 3.408493 3.890060 5.372509 2.482538 15 S 2.738914 3.009423 2.663649 1.843987 4.903565 16 O 3.532816 3.395599 2.986948 2.649084 5.021204 17 O 1.437812 2.450924 2.926113 2.664305 3.919131 18 H 1.109003 2.168793 2.934133 3.012626 3.381728 19 H 3.939301 3.428482 2.169084 1.102865 5.550833 6 7 8 9 10 6 H 0.000000 7 C 2.674461 0.000000 8 C 4.599264 2.804383 0.000000 9 H 3.994864 4.187825 3.252969 0.000000 10 C 4.839843 2.422593 1.396290 4.461108 0.000000 11 C 4.056856 1.396734 2.425125 4.835018 1.399563 12 H 5.552539 3.892515 1.088201 3.488235 2.157344 13 H 5.907174 3.408353 2.156108 5.361231 1.089356 14 H 4.745002 2.157205 3.409847 5.906843 2.159905 15 S 3.541429 4.273308 3.782244 2.442286 4.837031 16 O 4.138417 4.351632 3.692629 3.577029 4.572768 17 O 2.004956 3.614404 4.256064 2.864657 5.005010 18 H 1.808539 3.191525 4.244052 2.637602 4.841090 19 H 4.999139 4.594096 2.662700 1.767154 4.051529 11 12 13 14 15 11 C 0.000000 12 H 3.410518 0.000000 13 H 2.159646 2.482314 0.000000 14 H 1.088407 4.306977 2.485762 0.000000 15 S 5.041195 4.122099 5.759441 6.062770 0.000000 16 O 4.859350 3.970003 5.358151 5.790694 1.457924 17 O 4.750252 4.930373 6.055006 5.678631 1.678540 18 H 4.419683 5.033359 5.915862 5.295294 3.234584 19 H 4.840184 2.429558 4.741442 5.909801 2.449350 16 17 18 19 16 O 0.000000 17 O 2.624571 0.000000 18 H 4.309692 2.044470 0.000000 19 H 2.942970 3.649880 4.091254 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9039745 0.8202050 0.6819193 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5612065307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000538 -0.000148 -0.000218 Rot= 1.000000 0.000222 0.000068 -0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760719888096E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.76D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004776 -0.000106039 -0.000685676 2 6 -0.000061553 -0.000286283 -0.000570107 3 6 0.000111373 -0.000226341 -0.000351465 4 6 0.000120816 -0.000387742 -0.000351221 5 1 -0.000001167 -0.000034473 -0.000048096 6 1 -0.000045115 -0.000116813 -0.000077768 7 6 0.000099675 -0.000240416 -0.000333824 8 6 0.000379348 0.000062077 0.000248047 9 1 0.000025777 -0.000060658 -0.000017571 10 6 0.000567046 0.000184626 0.000686806 11 6 0.000364229 0.000088931 0.000355271 12 1 0.000039496 0.000016049 0.000038940 13 1 0.000047895 0.000055937 0.000111237 14 1 0.000032530 0.000019716 0.000058347 15 16 -0.000635637 -0.000025630 0.000454106 16 8 -0.000670408 0.000914404 -0.000437488 17 8 -0.000461154 0.000152992 0.001143189 18 1 0.000076154 0.000023763 -0.000165734 19 1 0.000015471 -0.000034100 -0.000056991 ------------------------------------------------------------------- Cartesian Forces: Max 0.001143189 RMS 0.000339644 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029588967 at pt 71 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 9.02682 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.364999 1.864304 0.154017 2 6 0 0.735670 0.847850 0.111110 3 6 0 0.522298 -0.426413 0.675845 4 6 0 -0.806319 -0.720876 1.269651 5 1 0 2.123148 2.120818 -0.952020 6 1 0 -0.222869 2.687426 -0.575631 7 6 0 1.954897 1.138262 -0.513084 8 6 0 1.525155 -1.402984 0.590700 9 1 0 -1.001676 -0.120807 2.175421 10 6 0 2.732624 -1.107702 -0.045143 11 6 0 2.951295 0.162583 -0.590389 12 1 0 1.356901 -2.394817 1.005629 13 1 0 3.505270 -1.871716 -0.122331 14 1 0 3.894322 0.386862 -1.085387 15 16 0 -2.047452 -0.290394 -0.023424 16 8 0 -1.716324 -1.099155 -1.190416 17 8 0 -1.650847 1.329895 -0.203062 18 1 0 -0.485048 2.292708 1.170087 19 1 0 -0.923140 -1.777290 1.564328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498830 0.000000 3 C 2.511371 1.410035 0.000000 4 C 2.850010 2.486131 1.484769 0.000000 5 H 2.734958 2.162358 3.420680 4.646809 0.000000 6 H 1.109107 2.185052 3.437654 3.919439 2.442644 7 C 2.520730 1.400169 2.431893 3.776090 1.089215 8 C 3.799808 2.433012 1.402377 2.522304 3.892912 9 H 2.903807 2.866713 2.159773 1.103932 4.956843 10 C 4.297412 2.799362 2.422709 3.795055 3.408406 11 C 3.801026 2.422950 2.801837 4.284847 2.156685 12 H 4.672289 3.420669 2.163315 2.747964 4.981012 13 H 5.386389 3.888601 3.409414 4.674596 4.305691 14 H 4.675550 3.408988 3.890231 5.373017 2.482226 15 S 2.739499 3.009894 2.666664 1.843303 4.906133 16 O 3.523588 3.390734 2.991145 2.650120 5.016634 17 O 1.437534 2.454900 2.929105 2.662286 3.928046 18 H 1.109207 2.167764 2.941537 3.032295 3.366835 19 H 3.944832 3.428534 2.168769 1.102947 5.550417 6 7 8 9 10 6 H 0.000000 7 C 2.673292 0.000000 8 C 4.598627 2.803739 0.000000 9 H 4.007617 4.189826 3.246566 0.000000 10 C 4.839355 2.422433 1.396234 4.455319 0.000000 11 C 4.055905 1.396687 2.424839 4.832804 1.399547 12 H 5.552049 3.891881 1.088213 3.478854 2.157174 13 H 5.906800 3.408271 2.156149 5.353308 1.089338 14 H 4.743807 2.157197 3.409658 5.904353 2.159947 15 S 3.535738 4.277806 3.791902 2.440763 4.849494 16 O 4.116621 4.352320 3.711047 3.577254 4.594003 17 O 2.005199 3.624118 4.264466 2.860618 5.018131 18 H 1.808887 3.181060 4.246733 2.665080 4.836629 19 H 5.000349 4.593385 2.661241 1.767354 4.050106 11 12 13 14 15 11 C 0.000000 12 H 3.410228 0.000000 13 H 2.159708 2.482220 0.000000 14 H 1.088404 4.306807 2.485964 0.000000 15 S 5.051149 4.132453 5.774347 6.073805 0.000000 16 O 4.872236 3.993253 5.385416 5.805052 1.457948 17 O 4.763649 4.937708 6.069792 5.693567 1.677766 18 H 4.409667 5.039118 5.910618 5.281883 3.246227 19 H 4.839127 2.427359 4.739678 5.908678 2.448651 16 17 18 19 16 O 0.000000 17 O 2.622869 0.000000 18 H 4.311932 2.042458 0.000000 19 H 2.945781 3.647988 4.112448 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9100357 0.8170337 0.6797545 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4577483301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000527 -0.000158 -0.000236 Rot= 1.000000 0.000223 0.000067 -0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762527941903E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013887 -0.000094692 -0.000615618 2 6 -0.000052202 -0.000253569 -0.000490475 3 6 0.000105444 -0.000203683 -0.000301009 4 6 0.000104893 -0.000359546 -0.000321967 5 1 -0.000001063 -0.000031668 -0.000042130 6 1 -0.000044755 -0.000113886 -0.000062611 7 6 0.000089873 -0.000215001 -0.000292619 8 6 0.000339318 0.000066382 0.000233982 9 1 0.000022009 -0.000058383 -0.000017273 10 6 0.000496665 0.000174547 0.000609540 11 6 0.000309289 0.000083686 0.000305715 12 1 0.000035406 0.000016514 0.000036128 13 1 0.000039172 0.000053258 0.000098219 14 1 0.000026851 0.000017900 0.000049368 15 16 -0.000553650 -0.000015923 0.000385357 16 8 -0.000627241 0.000810970 -0.000380094 17 8 -0.000355239 0.000136647 0.001021690 18 1 0.000065556 0.000016462 -0.000161655 19 1 0.000013560 -0.000030015 -0.000054548 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021690 RMS 0.000300947 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.033895780 at pt 95 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 9.29259 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363747 1.862184 0.142580 2 6 0 0.734857 0.843185 0.102113 3 6 0 0.523699 -0.429660 0.670479 4 6 0 -0.804425 -0.727654 1.263710 5 1 0 2.122227 2.115986 -0.961556 6 1 0 -0.226315 2.674944 -0.599665 7 6 0 1.955933 1.134989 -0.518327 8 6 0 1.531498 -1.402166 0.595212 9 1 0 -0.997267 -0.132553 2.173530 10 6 0 2.741764 -1.104487 -0.034023 11 6 0 2.957425 0.163838 -0.584974 12 1 0 1.365280 -2.392737 1.013991 13 1 0 3.518820 -1.864904 -0.101604 14 1 0 3.902251 0.390170 -1.075581 15 16 0 -2.051325 -0.290313 -0.020548 16 8 0 -1.724982 -1.088430 -1.196214 17 8 0 -1.657263 1.330956 -0.189567 18 1 0 -0.470148 2.304587 1.154383 19 1 0 -0.919981 -1.785790 1.552980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498975 0.000000 3 C 2.513719 1.409880 0.000000 4 C 2.856289 2.487214 1.484802 0.000000 5 H 2.731959 2.162455 3.420401 4.647945 0.000000 6 H 1.109231 2.184418 3.437201 3.922250 2.441116 7 C 2.519231 1.400401 2.431600 3.776860 1.089248 8 C 3.801685 2.432979 1.402530 2.521585 3.892285 9 H 2.916347 2.871078 2.158882 1.104131 4.961445 10 C 4.298433 2.799935 2.423123 3.794940 3.408166 11 C 3.800513 2.423512 2.802039 4.285313 2.156444 12 H 4.674745 3.420548 2.163315 2.746358 4.980396 13 H 5.387498 3.889178 3.409808 4.674171 4.305517 14 H 4.674343 3.409483 3.890432 5.373511 2.481921 15 S 2.740031 3.010427 2.669772 1.842646 4.908595 16 O 3.514463 3.386384 2.995845 2.651191 5.012421 17 O 1.437257 2.458705 2.931901 2.660305 3.936595 18 H 1.109409 2.166795 2.949237 3.052569 3.351593 19 H 3.950486 3.428559 2.168435 1.103034 5.549935 6 7 8 9 10 6 H 0.000000 7 C 2.672131 0.000000 8 C 4.597876 2.803082 0.000000 9 H 4.020823 4.192153 3.240009 0.000000 10 C 4.838754 2.422258 1.396171 4.449528 0.000000 11 C 4.054882 1.396626 2.424557 4.830816 1.399538 12 H 5.551437 3.891237 1.088226 3.469091 2.156995 13 H 5.906295 3.408172 2.156184 5.345309 1.089320 14 H 4.742547 2.157184 3.409471 5.902139 2.159995 15 S 3.529700 4.282217 3.801578 2.439242 4.861765 16 O 4.094491 4.353419 3.729919 3.577492 4.615491 17 O 2.005516 3.633410 4.272473 2.856865 5.030607 18 H 1.809227 3.170455 4.249620 2.693727 4.832232 19 H 5.001320 4.592619 2.659743 1.767554 4.048595 11 12 13 14 15 11 C 0.000000 12 H 3.409940 0.000000 13 H 2.159769 2.482115 0.000000 14 H 1.088402 4.306635 2.486164 0.000000 15 S 5.060870 4.142903 5.788992 6.084507 0.000000 16 O 4.885358 4.016957 5.412813 5.819499 1.457972 17 O 4.776385 4.944715 6.083839 5.707740 1.677011 18 H 4.399594 5.045132 5.905423 5.268359 3.257927 19 H 4.837993 2.425142 4.737812 5.907458 2.447935 16 17 18 19 16 O 0.000000 17 O 2.621327 0.000000 18 H 4.314218 2.040441 0.000000 19 H 2.948289 3.646116 4.134297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9160015 0.8139086 0.6776205 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3544519848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000515 -0.000167 -0.000256 Rot= 1.000000 0.000224 0.000066 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764129092886E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.88D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.67D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023850 -0.000083051 -0.000552398 2 6 -0.000044377 -0.000222092 -0.000419283 3 6 0.000097964 -0.000181989 -0.000256851 4 6 0.000090364 -0.000328788 -0.000291295 5 1 -0.000000676 -0.000028788 -0.000036230 6 1 -0.000044644 -0.000111767 -0.000048004 7 6 0.000082109 -0.000190561 -0.000252124 8 6 0.000298397 0.000067625 0.000214255 9 1 0.000018818 -0.000055473 -0.000017092 10 6 0.000430059 0.000161900 0.000535128 11 6 0.000261117 0.000078333 0.000263692 12 1 0.000031058 0.000016462 0.000032588 13 1 0.000031121 0.000050072 0.000085761 14 1 0.000021946 0.000016194 0.000041966 15 16 -0.000478192 -0.000010773 0.000326958 16 8 -0.000574902 0.000716423 -0.000325039 17 8 -0.000263748 0.000122534 0.000908026 18 1 0.000055605 0.000009292 -0.000158635 19 1 0.000011831 -0.000025554 -0.000051423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000908026 RMS 0.000264949 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039322684 at pt 72 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 9.55835 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362515 1.860001 0.130889 2 6 0 0.734104 0.838545 0.093357 3 6 0 0.525124 -0.432884 0.665276 4 6 0 -0.802576 -0.734656 1.257635 5 1 0 2.121327 2.111210 -0.970874 6 1 0 -0.230017 2.661853 -0.624194 7 6 0 1.956975 1.131771 -0.523415 8 6 0 1.537831 -1.401233 0.599853 9 1 0 -0.993058 -0.144902 2.171662 10 6 0 2.750731 -1.101150 -0.022978 11 6 0 2.963392 0.165169 -0.579670 12 1 0 1.373674 -2.390506 1.022533 13 1 0 3.532066 -1.857928 -0.081116 14 1 0 3.909884 0.393527 -1.066105 15 16 0 -2.055133 -0.290194 -0.017726 16 8 0 -1.733905 -1.077736 -1.201934 17 8 0 -1.663230 1.331924 -0.176002 18 1 0 -0.455367 2.316838 1.137820 19 1 0 -0.916849 -1.794603 1.541078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499118 0.000000 3 C 2.516107 1.409715 0.000000 4 C 2.862770 2.488351 1.484837 0.000000 5 H 2.728820 2.162556 3.420127 4.649130 0.000000 6 H 1.109357 2.183772 3.436622 3.924968 2.439716 7 C 2.517631 1.400643 2.431323 3.777672 1.089280 8 C 3.803537 2.432925 1.402696 2.520815 3.891646 9 H 2.929501 2.875692 2.158010 1.104327 4.966384 10 C 4.299348 2.800488 2.423551 3.794769 3.407919 11 C 3.799869 2.424072 2.802268 4.285777 2.156197 12 H 4.677199 3.420408 2.163320 2.744663 4.979769 13 H 5.388478 3.889730 3.410213 4.673661 4.305335 14 H 4.672978 3.409980 3.890660 5.373996 2.481620 15 S 2.740508 3.011019 2.672934 1.842007 4.911014 16 O 3.505343 3.382453 3.000920 2.652274 5.008551 17 O 1.436979 2.462355 2.934483 2.658344 3.944868 18 H 1.109609 2.165893 2.957301 3.073520 3.335900 19 H 3.956267 3.428558 2.168085 1.103126 5.549395 6 7 8 9 10 6 H 0.000000 7 C 2.671000 0.000000 8 C 4.596982 2.802414 0.000000 9 H 4.034466 4.194762 3.233319 0.000000 10 C 4.838027 2.422070 1.396100 4.443738 0.000000 11 C 4.053797 1.396552 2.424276 4.829023 1.399534 12 H 5.550663 3.890582 1.088240 3.458996 2.156807 13 H 5.905643 3.408055 2.156214 5.337247 1.089301 14 H 4.741241 2.157167 3.409283 5.900158 2.160048 15 S 3.523270 4.286574 3.811195 2.437731 4.873808 16 O 4.071853 4.354872 3.749046 3.577734 4.637073 17 O 2.005913 3.642341 4.280058 2.853362 5.042452 18 H 1.809561 3.159664 4.252799 2.723620 4.827956 19 H 5.002013 4.591803 2.658213 1.767755 4.047010 11 12 13 14 15 11 C 0.000000 12 H 3.409652 0.000000 13 H 2.159831 2.482001 0.000000 14 H 1.088399 4.306460 2.486363 0.000000 15 S 5.070377 4.153332 5.803326 6.094916 0.000000 16 O 4.898635 4.040875 5.440164 5.833988 1.457998 17 O 4.788517 4.951339 6.097152 5.721230 1.676278 18 H 4.389460 5.051512 5.900347 5.254695 3.269733 19 H 4.836791 2.422909 4.735859 5.906154 2.447204 16 17 18 19 16 O 0.000000 17 O 2.619922 0.000000 18 H 4.316508 2.038411 0.000000 19 H 2.950524 3.644258 4.156865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9218873 0.8108421 0.6755208 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2521009212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000502 -0.000175 -0.000277 Rot= 1.000000 0.000226 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765537045064E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.71D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.08D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034599 -0.000071027 -0.000495355 2 6 -0.000037895 -0.000191778 -0.000355877 3 6 0.000089347 -0.000161257 -0.000218266 4 6 0.000077138 -0.000296360 -0.000260035 5 1 -0.000000091 -0.000025844 -0.000030521 6 1 -0.000044879 -0.000110742 -0.000033583 7 6 0.000075815 -0.000167192 -0.000213027 8 6 0.000257677 0.000066401 0.000190725 9 1 0.000016107 -0.000052040 -0.000017005 10 6 0.000367584 0.000147229 0.000464313 11 6 0.000218930 0.000072911 0.000227963 12 1 0.000026622 0.000015953 0.000028602 13 1 0.000023804 0.000046439 0.000073976 14 1 0.000017691 0.000014594 0.000035873 15 16 -0.000408933 -0.000009018 0.000276617 16 8 -0.000516331 0.000629590 -0.000273027 17 8 -0.000184517 0.000110995 0.000803425 18 1 0.000046271 0.000002034 -0.000157027 19 1 0.000010259 -0.000020887 -0.000047771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000803425 RMS 0.000231632 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000076 at pt 43 Maximum DWI gradient std dev = 0.046446718 at pt 95 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 9.82412 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.361322 1.857759 0.118852 2 6 0 0.733407 0.833945 0.084830 3 6 0 0.526550 -0.436075 0.660212 4 6 0 -0.800773 -0.741841 1.251457 5 1 0 2.120515 2.106529 -0.979864 6 1 0 -0.234032 2.648036 -0.649404 7 6 0 1.958053 1.128629 -0.528290 8 6 0 1.544093 -1.400213 0.604540 9 1 0 -0.989023 -0.157770 2.169820 10 6 0 2.759487 -1.097726 -0.012058 11 6 0 2.969214 0.166577 -0.574419 12 1 0 1.381976 -2.388169 1.031106 13 1 0 3.544940 -1.850857 -0.060963 14 1 0 3.917274 0.396941 -1.056834 15 16 0 -2.058871 -0.290057 -0.014936 16 8 0 -1.742982 -1.067061 -1.207550 17 8 0 -1.668788 1.332794 -0.162325 18 1 0 -0.440690 2.329588 1.120227 19 1 0 -0.913740 -1.803663 1.528711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499261 0.000000 3 C 2.518544 1.409541 0.000000 4 C 2.869466 2.489545 1.484874 0.000000 5 H 2.725542 2.162664 3.419855 4.650370 0.000000 6 H 1.109485 2.183108 3.435887 3.927561 2.438509 7 C 2.515934 1.400898 2.431057 3.778530 1.089313 8 C 3.805375 2.432853 1.402874 2.519991 3.890994 9 H 2.943270 2.880529 2.157158 1.104522 4.971598 10 C 4.300172 2.801025 2.423992 3.794546 3.407665 11 C 3.799105 2.424629 2.802519 4.286241 2.155943 12 H 4.679659 3.420249 2.163329 2.742872 4.979132 13 H 5.389346 3.890262 3.410628 4.673071 4.305144 14 H 4.671468 3.410481 3.890909 5.374477 2.481321 15 S 2.740928 3.011669 2.676107 1.841378 4.913449 16 O 3.496126 3.378842 3.006236 2.653345 5.005010 17 O 1.436703 2.465862 2.936831 2.656378 3.952955 18 H 1.109808 2.165063 2.965815 3.095248 3.319625 19 H 3.962182 3.428537 2.167723 1.103221 5.548807 6 7 8 9 10 6 H 0.000000 7 C 2.669926 0.000000 8 C 4.595913 2.801733 0.000000 9 H 4.048529 4.197604 3.226522 0.000000 10 C 4.837157 2.421868 1.396021 4.437954 0.000000 11 C 4.052659 1.396466 2.423994 4.827390 1.399535 12 H 5.549681 3.889916 1.088255 3.448622 2.156611 13 H 5.904822 3.407923 2.156238 5.329142 1.089282 14 H 4.739912 2.157144 3.409093 5.898368 2.160106 15 S 3.516387 4.290907 3.820674 2.436234 4.885582 16 O 4.048506 4.356617 3.768225 3.577973 4.658580 17 O 2.006398 3.650971 4.287192 2.850046 5.053675 18 H 1.809893 3.148632 4.256373 2.754862 4.823866 19 H 5.002381 4.590946 2.656654 1.767952 4.045357 11 12 13 14 15 11 C 0.000000 12 H 3.409364 0.000000 13 H 2.159893 2.481881 0.000000 14 H 1.088397 4.306282 2.486562 0.000000 15 S 5.079683 4.163618 5.817295 6.105066 0.000000 16 O 4.911977 4.064760 5.467278 5.848463 1.458029 17 O 4.800099 4.957521 6.109736 5.734113 1.675570 18 H 4.379257 5.058388 5.895471 5.240856 3.281714 19 H 4.835529 2.420655 4.733827 5.904778 2.446462 16 17 18 19 16 O 0.000000 17 O 2.618646 0.000000 18 H 4.318765 2.036360 0.000000 19 H 2.952516 3.642398 4.180240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9277049 0.8078481 0.6734599 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1515097674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000489 -0.000182 -0.000302 Rot= 1.000000 0.000230 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766765757453E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.51D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046103 -0.000058683 -0.000443799 2 6 -0.000032703 -0.000162749 -0.000299619 3 6 0.000079954 -0.000141503 -0.000184582 4 6 0.000065167 -0.000263262 -0.000228931 5 1 0.000000589 -0.000022871 -0.000025133 6 1 -0.000045536 -0.000111066 -0.000018922 7 6 0.000070476 -0.000145095 -0.000176097 8 6 0.000218371 0.000063242 0.000165158 9 1 0.000013796 -0.000048219 -0.000016968 10 6 0.000309648 0.000131106 0.000397925 11 6 0.000182001 0.000067569 0.000197355 12 1 0.000022270 0.000015053 0.000024436 13 1 0.000017297 0.000042443 0.000062983 14 1 0.000013982 0.000013095 0.000030843 15 16 -0.000345791 -0.000009612 0.000232898 16 8 -0.000454284 0.000550051 -0.000224873 17 8 -0.000115432 0.000102290 0.000708219 18 1 0.000037475 -0.000005594 -0.000157143 19 1 0.000008824 -0.000016195 -0.000043751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708219 RMS 0.000201090 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.055946571 at pt 95 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 10.08989 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.360194 1.855460 0.106368 2 6 0 0.732755 0.829402 0.076520 3 6 0 0.527954 -0.439218 0.655267 4 6 0 -0.799022 -0.749168 1.245214 5 1 0 2.119854 2.101988 -0.988414 6 1 0 -0.238426 2.633353 -0.675492 7 6 0 1.959193 1.125586 -0.532893 8 6 0 1.550219 -1.399132 0.609189 9 1 0 -0.985143 -0.171066 2.168009 10 6 0 2.767987 -1.094256 -0.001320 11 6 0 2.974906 0.168060 -0.569173 12 1 0 1.390081 -2.385777 1.039564 13 1 0 3.557375 -1.843764 -0.041251 14 1 0 3.924467 0.400421 -1.047657 15 16 0 -2.062532 -0.289918 -0.012162 16 8 0 -1.752094 -1.056392 -1.213039 17 8 0 -1.673969 1.333565 -0.148482 18 1 0 -0.426108 2.342975 1.101406 19 1 0 -0.910653 -1.812906 1.515977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499408 0.000000 3 C 2.521039 1.409357 0.000000 4 C 2.876391 2.490797 1.484915 0.000000 5 H 2.722124 2.162776 3.419584 4.651668 0.000000 6 H 1.109618 2.182420 3.434960 3.929991 2.437571 7 C 2.514145 1.401163 2.430798 3.779434 1.089344 8 C 3.807213 2.432765 1.403063 2.519110 3.890329 9 H 2.957656 2.885556 2.156329 1.104714 4.977025 10 C 4.300922 2.801550 2.424444 3.794270 3.407404 11 C 3.798232 2.425187 2.802787 4.286706 2.155680 12 H 4.682136 3.420073 2.163340 2.740977 4.978483 13 H 5.390120 3.890779 3.411053 4.672401 4.304944 14 H 4.669821 3.410986 3.891175 5.374957 2.481022 15 S 2.741286 3.012370 2.679248 1.840751 4.915957 16 O 3.486704 3.375450 3.011659 2.654382 5.001780 17 O 1.436429 2.469237 2.938918 2.654374 3.960940 18 H 1.110007 2.164314 2.974872 3.117866 3.302626 19 H 3.968237 3.428500 2.167356 1.103319 5.548183 6 7 8 9 10 6 H 0.000000 7 C 2.668937 0.000000 8 C 4.594627 2.801038 0.000000 9 H 4.062985 4.200630 3.219647 0.000000 10 C 4.836124 2.421656 1.395933 4.432183 0.000000 11 C 4.051479 1.396369 2.423708 4.825884 1.399541 12 H 5.548434 3.889239 1.088271 3.438026 2.156407 13 H 5.903808 3.407776 2.156257 5.321016 1.089262 14 H 4.738584 2.157116 3.408898 5.896726 2.160168 15 S 3.508972 4.295240 3.829935 2.434756 4.897039 16 O 4.024222 4.358587 3.787249 3.578198 4.679832 17 O 2.006980 3.659357 4.293843 2.846845 5.064281 18 H 1.810224 3.137296 4.260459 2.787573 4.820041 19 H 5.002364 4.590057 2.655064 1.768144 4.043642 11 12 13 14 15 11 C 0.000000 12 H 3.409074 0.000000 13 H 2.159955 2.481754 0.000000 14 H 1.088395 4.306100 2.486760 0.000000 15 S 5.088790 4.173642 5.830835 6.114979 0.000000 16 O 4.925280 4.088367 5.493952 5.862850 1.458067 17 O 4.811177 4.963201 6.121591 5.746457 1.674892 18 H 4.368980 5.065911 5.890890 5.226805 3.293940 19 H 4.834216 2.418373 4.731721 5.903340 2.445716 16 17 18 19 16 O 0.000000 17 O 2.617495 0.000000 18 H 4.320948 2.034277 0.000000 19 H 2.954296 3.640516 4.204521 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9334616 0.8049418 0.6714441 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0535613242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000475 -0.000188 -0.000331 Rot= 1.000000 0.000234 0.000065 -0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767829839298E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.17D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058316 -0.000046168 -0.000397047 2 6 -0.000028707 -0.000135094 -0.000250072 3 6 0.000070221 -0.000122970 -0.000155191 4 6 0.000054432 -0.000230525 -0.000198720 5 1 0.000001262 -0.000019918 -0.000020195 6 1 -0.000046655 -0.000112946 -0.000003570 7 6 0.000065441 -0.000124483 -0.000142072 8 6 0.000181492 0.000058704 0.000139273 9 1 0.000011826 -0.000044165 -0.000016934 10 6 0.000256829 0.000114312 0.000336742 11 6 0.000149806 0.000062274 0.000170871 12 1 0.000018165 0.000013847 0.000020337 13 1 0.000011682 0.000038190 0.000052905 14 1 0.000010735 0.000011694 0.000026656 15 16 -0.000288794 -0.000011647 0.000194774 16 8 -0.000391458 0.000477928 -0.000181258 17 8 -0.000054587 0.000096546 0.000622259 18 1 0.000029116 -0.000013922 -0.000159227 19 1 0.000007509 -0.000011658 -0.000039531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622259 RMS 0.000173522 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.068822429 at pt 95 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 10.35565 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.359159 1.853099 0.093340 2 6 0 0.732142 0.824933 0.068427 3 6 0 0.529313 -0.442299 0.650428 4 6 0 -0.797328 -0.756590 1.238946 5 1 0 2.119394 2.097633 -0.996412 6 1 0 -0.243278 2.617646 -0.702647 7 6 0 1.960413 1.122668 -0.537164 8 6 0 1.556148 -1.398020 0.613727 9 1 0 -0.981404 -0.184693 2.166233 10 6 0 2.776185 -1.090783 0.009180 11 6 0 2.980472 0.169615 -0.563888 12 1 0 1.397891 -2.383377 1.047777 13 1 0 3.569297 -1.836732 -0.022093 14 1 0 3.931494 0.403967 -1.038479 15 16 0 -2.066104 -0.289797 -0.009391 16 8 0 -1.761113 -1.045717 -1.218383 17 8 0 -1.678800 1.334235 -0.134420 18 1 0 -0.411619 2.357129 1.081144 19 1 0 -0.907590 -1.822262 1.502982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499561 0.000000 3 C 2.523604 1.409163 0.000000 4 C 2.883554 2.492110 1.484961 0.000000 5 H 2.718563 2.162895 3.419312 4.653030 0.000000 6 H 1.109755 2.181701 3.433798 3.932204 2.436993 7 C 2.512265 1.401441 2.430544 3.780386 1.089376 8 C 3.809065 2.432665 1.403261 2.518171 3.889651 9 H 2.972654 2.890740 2.155525 1.104903 4.982598 10 C 4.301616 2.802069 2.424905 3.793943 3.407137 11 C 3.797262 2.425748 2.803067 4.287172 2.155408 12 H 4.684645 3.419883 2.163353 2.738972 4.977823 13 H 5.390820 3.891285 3.411486 4.671653 4.304734 14 H 4.668051 3.411496 3.891454 5.375437 2.480721 15 S 2.741572 3.013115 2.682314 1.840118 4.918580 16 O 3.476956 3.372170 3.017055 2.655362 4.998825 17 O 1.436157 2.472484 2.940718 2.652297 3.968890 18 H 1.110205 2.163656 2.984571 3.141483 3.284754 19 H 3.974437 3.428456 2.166988 1.103417 5.547538 6 7 8 9 10 6 H 0.000000 7 C 2.668070 0.000000 8 C 4.593077 2.800331 0.000000 9 H 4.077794 4.203789 3.212726 0.000000 10 C 4.834905 2.421434 1.395837 4.426438 0.000000 11 C 4.050269 1.396261 2.423419 4.824475 1.399551 12 H 5.546859 3.888550 1.088289 3.427273 2.156195 13 H 5.902573 3.407617 2.156271 5.312898 1.089240 14 H 4.737286 2.157083 3.408697 5.895190 2.160233 15 S 3.500932 4.299586 3.838899 2.433303 4.908125 16 O 3.998754 4.360701 3.805912 3.578399 4.700640 17 O 2.007673 3.667538 4.299981 2.843679 5.074271 18 H 1.810557 3.125596 4.265177 2.821866 4.816565 19 H 5.001889 4.589145 2.653443 1.768328 4.041869 11 12 13 14 15 11 C 0.000000 12 H 3.408782 0.000000 13 H 2.160019 2.481622 0.000000 14 H 1.088393 4.305914 2.486958 0.000000 15 S 5.097691 4.183293 5.843878 6.124664 0.000000 16 O 4.938423 4.111462 5.519972 5.877051 1.458114 17 O 4.821784 4.968325 6.132713 5.758309 1.674251 18 H 4.358627 5.074232 5.886705 5.212511 3.306478 19 H 4.832862 2.416051 4.729543 5.901852 2.444970 16 17 18 19 16 O 0.000000 17 O 2.616472 0.000000 18 H 4.322998 2.032155 0.000000 19 H 2.955902 3.638589 4.229804 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9391605 0.8021399 0.6694820 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9592297866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000459 -0.000194 -0.000362 Rot= 1.000000 0.000240 0.000065 -0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768744844606E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071074 -0.000033696 -0.000354458 2 6 -0.000025896 -0.000109010 -0.000206890 3 6 0.000060545 -0.000105845 -0.000129638 4 6 0.000044942 -0.000199208 -0.000170139 5 1 0.000001834 -0.000017055 -0.000015825 6 1 -0.000048231 -0.000116505 0.000012882 7 6 0.000060297 -0.000105655 -0.000111698 8 6 0.000148063 0.000053316 0.000114609 9 1 0.000010148 -0.000040041 -0.000016861 10 6 0.000209669 0.000097613 0.000281587 11 6 0.000121926 0.000057122 0.000147693 12 1 0.000014451 0.000012439 0.000016516 13 1 0.000007034 0.000033808 0.000043865 14 1 0.000007887 0.000010382 0.000023129 15 16 -0.000238137 -0.000014282 0.000161577 16 8 -0.000330468 0.000413531 -0.000142812 17 8 -0.000000394 0.000093799 0.000545170 18 1 0.000021092 -0.000023264 -0.000163423 19 1 0.000006313 -0.000007449 -0.000035283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000545170 RMS 0.000149217 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 78 Maximum DWI gradient std dev = 0.086311303 at pt 95 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 10.62142 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.358251 1.850667 0.079682 2 6 0 0.731557 0.820558 0.060554 3 6 0 0.530605 -0.445303 0.645694 4 6 0 -0.795698 -0.764063 1.232698 5 1 0 2.119173 2.093506 -1.003766 6 1 0 -0.248669 2.600754 -0.731018 7 6 0 1.961722 1.119897 -0.541056 8 6 0 1.561828 -1.396902 0.618094 9 1 0 -0.977798 -0.198549 2.164503 10 6 0 2.784036 -1.087349 0.019385 11 6 0 2.985906 0.171237 -0.558539 12 1 0 1.405322 -2.381014 1.055636 13 1 0 3.580639 -1.829838 -0.003599 14 1 0 3.938366 0.407579 -1.029239 15 16 0 -2.069575 -0.289708 -0.006614 16 8 0 -1.769908 -1.035017 -1.223571 17 8 0 -1.683297 1.334805 -0.120090 18 1 0 -0.397245 2.372155 1.059235 19 1 0 -0.904555 -1.831666 1.489838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499724 0.000000 3 C 2.526244 1.408962 0.000000 4 C 2.890954 2.493482 1.485012 0.000000 5 H 2.714860 2.163019 3.419038 4.654454 0.000000 6 H 1.109898 2.180946 3.432355 3.934134 2.436877 7 C 2.510302 1.401729 2.430293 3.781385 1.089406 8 C 3.810944 2.432556 1.403469 2.517171 3.888961 9 H 2.988243 2.896044 2.154750 1.105091 4.988254 10 C 4.302272 2.802584 2.425374 3.793565 3.406864 11 C 3.796208 2.426311 2.803355 4.287638 2.155127 12 H 4.687195 3.419680 2.163369 2.736855 4.977153 13 H 5.391466 3.891784 3.411925 4.670828 4.304515 14 H 4.666168 3.412012 3.891740 5.375915 2.480416 15 S 2.741766 3.013891 2.685265 1.839475 4.921344 16 O 3.466759 3.368896 3.022296 2.656268 4.996091 17 O 1.435886 2.475602 2.942205 2.650116 3.976845 18 H 1.110402 2.163102 2.994994 3.166183 3.265880 19 H 3.980774 3.428412 2.166626 1.103516 5.546888 6 7 8 9 10 6 H 0.000000 7 C 2.667368 0.000000 8 C 4.591215 2.799611 0.000000 9 H 4.092892 4.207033 3.205796 0.000000 10 C 4.833478 2.421205 1.395732 4.420734 0.000000 11 C 4.049046 1.396143 2.423123 4.823137 1.399567 12 H 5.544892 3.887851 1.088308 3.416432 2.155977 13 H 5.901092 3.407446 2.156278 5.304821 1.089218 14 H 4.736055 2.157045 3.408488 5.893729 2.160301 15 S 3.492167 4.303948 3.847496 2.431879 4.918785 16 O 3.971852 4.362860 3.824023 3.578570 4.720814 17 O 2.008486 3.675536 4.305575 2.840470 5.083636 18 H 1.810894 3.113487 4.270639 2.857827 4.813523 19 H 5.000873 4.588224 2.651792 1.768504 4.040043 11 12 13 14 15 11 C 0.000000 12 H 3.408488 0.000000 13 H 2.160085 2.481487 0.000000 14 H 1.088392 4.305725 2.487155 0.000000 15 S 5.106366 4.192475 5.856358 6.134111 0.000000 16 O 4.951270 4.133833 5.545126 5.890945 1.458174 17 O 4.831934 4.972848 6.143091 5.769697 1.673658 18 H 4.348211 5.083491 5.883020 5.197961 3.319373 19 H 4.831476 2.413680 4.727296 5.900326 2.444233 16 17 18 19 16 O 0.000000 17 O 2.615575 0.000000 18 H 4.324839 2.029984 0.000000 19 H 2.957376 3.636598 4.256159 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9447997 0.7994594 0.6675849 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8695604720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000441 -0.000199 -0.000397 Rot= 1.000000 0.000247 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769527405049E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084123 -0.000021471 -0.000315647 2 6 -0.000024201 -0.000084767 -0.000169863 3 6 0.000051290 -0.000090352 -0.000107606 4 6 0.000036738 -0.000170309 -0.000143928 5 1 0.000002236 -0.000014373 -0.000012103 6 1 -0.000050196 -0.000121690 0.000030704 7 6 0.000054757 -0.000088862 -0.000085574 8 6 0.000118886 0.000047600 0.000092425 9 1 0.000008724 -0.000036011 -0.000016713 10 6 0.000168712 0.000081810 0.000233197 11 6 0.000098095 0.000052131 0.000127258 12 1 0.000011244 0.000010938 0.000013147 13 1 0.000003391 0.000029465 0.000035974 14 1 0.000005425 0.000009160 0.000020119 15 16 -0.000194154 -0.000016869 0.000132975 16 8 -0.000273758 0.000357185 -0.000110049 17 8 0.000048384 0.000094005 0.000476553 18 1 0.000013318 -0.000033868 -0.000169678 19 1 0.000005233 -0.000003723 -0.000031192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476553 RMS 0.000128525 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.109744462 at pt 142 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 10.88717 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357508 1.848145 0.065342 2 6 0 0.730988 0.816293 0.052913 3 6 0 0.531812 -0.448218 0.641070 4 6 0 -0.794140 -0.771543 1.226514 5 1 0 2.119201 2.089644 -1.010409 6 1 0 -0.254677 2.582526 -0.760680 7 6 0 1.963116 1.117292 -0.544532 8 6 0 1.567215 -1.395800 0.622249 9 1 0 -0.974325 -0.212537 2.162827 10 6 0 2.791500 -1.083993 0.029246 11 6 0 2.991191 0.172916 -0.553117 12 1 0 1.412318 -2.378725 1.063069 13 1 0 3.591347 -1.823154 0.014134 14 1 0 3.945076 0.411245 -1.019911 15 16 0 -2.072931 -0.289664 -0.003827 16 8 0 -1.778356 -1.024273 -1.228599 17 8 0 -1.687465 1.335278 -0.105464 18 1 0 -0.383026 2.388101 1.035508 19 1 0 -0.901560 -1.841053 1.476654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499899 0.000000 3 C 2.528959 1.408753 0.000000 4 C 2.898574 2.494910 1.485069 0.000000 5 H 2.711024 2.163149 3.418761 4.655939 0.000000 6 H 1.110046 2.180149 3.430579 3.935701 2.437334 7 C 2.508264 1.402027 2.430042 3.782428 1.089436 8 C 3.812857 2.432442 1.403683 2.516114 3.888261 9 H 3.004383 2.901434 2.154005 1.105277 4.993933 10 C 4.302904 2.803097 2.425847 3.793137 3.406587 11 C 3.795085 2.426875 2.803647 4.288102 2.154837 12 H 4.689795 3.419469 2.163385 2.734631 4.976476 13 H 5.392079 3.892279 3.412368 4.669930 4.304287 14 H 4.664191 3.412532 3.892031 5.376391 2.480106 15 S 2.741840 3.014684 2.688069 1.838818 4.924254 16 O 3.455991 3.365525 3.027272 2.657091 4.993499 17 O 1.435616 2.478577 2.943358 2.647808 3.984809 18 H 1.110597 2.162661 3.006196 3.191998 3.245920 19 H 3.987227 3.428373 2.166275 1.103613 5.546247 6 7 8 9 10 6 H 0.000000 7 C 2.666878 0.000000 8 C 4.588993 2.798883 0.000000 9 H 4.108183 4.210321 3.198893 0.000000 10 C 4.831825 2.420970 1.395618 4.415093 0.000000 11 C 4.047834 1.396015 2.422822 4.821851 1.399587 12 H 5.542467 3.887145 1.088328 3.405570 2.155752 13 H 5.899344 3.407267 2.156281 5.296823 1.089194 14 H 4.734932 2.157000 3.408273 5.892319 2.160371 15 S 3.482578 4.308313 3.855667 2.430489 4.928969 16 O 3.943291 4.364958 3.841421 3.578708 4.740182 17 O 2.009432 3.683346 4.310602 2.837154 5.092361 18 H 1.811233 3.100947 4.276931 2.895479 4.810989 19 H 4.999217 4.587305 2.650115 1.768670 4.038171 11 12 13 14 15 11 C 0.000000 12 H 3.408192 0.000000 13 H 2.160152 2.481349 0.000000 14 H 1.088390 4.305532 2.487351 0.000000 15 S 5.114785 4.201119 5.868216 6.143297 0.000000 16 O 4.963679 4.155319 5.569229 5.904399 1.458249 17 O 4.841621 4.976740 6.152711 5.780619 1.673126 18 H 4.337755 5.093786 5.879926 5.183163 3.332630 19 H 4.830068 2.411260 4.724987 5.898777 2.443510 16 17 18 19 16 O 0.000000 17 O 2.614798 0.000000 18 H 4.326364 2.027761 0.000000 19 H 2.958765 3.634532 4.283601 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9503734 0.7969163 0.6657653 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7855868650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000420 -0.000205 -0.000434 Rot= 1.000000 0.000256 0.000065 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770195139772E-01 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.12D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097000 -0.000009760 -0.000280515 2 6 -0.000023545 -0.000062679 -0.000138850 3 6 0.000042778 -0.000076676 -0.000088909 4 6 0.000029829 -0.000144695 -0.000120819 5 1 0.000002437 -0.000011958 -0.000009066 6 1 -0.000052401 -0.000128215 0.000049889 7 6 0.000048835 -0.000074323 -0.000064053 8 6 0.000094508 0.000042016 0.000073606 9 1 0.000007518 -0.000032236 -0.000016475 10 6 0.000134324 0.000067618 0.000192127 11 6 0.000078139 0.000047407 0.000109290 12 1 0.000008611 0.000009463 0.000010340 13 1 0.000000738 0.000025344 0.000029314 14 1 0.000003351 0.000008036 0.000017530 15 16 -0.000156970 -0.000019018 0.000108552 16 8 -0.000223569 0.000309296 -0.000082889 17 8 0.000092379 0.000096779 0.000416054 18 1 0.000005754 -0.000045809 -0.000177668 19 1 0.000004284 -0.000000589 -0.000027458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416054 RMS 0.000111776 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 110 Maximum DWI gradient std dev = 0.140073417 at pt 188 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 11.15292 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.356965 1.845505 0.050308 2 6 0 0.730425 0.812148 0.045519 3 6 0 0.532923 -0.451035 0.636573 4 6 0 -0.792661 -0.778997 1.220433 5 1 0 2.119464 2.086065 -1.016316 6 1 0 -0.261367 2.562851 -0.791604 7 6 0 1.964577 1.114863 -0.547582 8 6 0 1.572289 -1.394728 0.626176 9 1 0 -0.970987 -0.226578 2.161218 10 6 0 2.798554 -1.080739 0.038727 11 6 0 2.996306 0.174643 -0.547635 12 1 0 1.418853 -2.376532 1.070048 13 1 0 3.601394 -1.816728 0.031044 14 1 0 3.951600 0.414952 -1.010511 15 16 0 -2.076160 -0.289672 -0.001030 16 8 0 -1.786363 -1.013461 -1.233467 17 8 0 -1.691291 1.335659 -0.090541 18 1 0 -0.369033 2.404936 1.009860 19 1 0 -0.898616 -1.850375 1.463517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500089 0.000000 3 C 2.531739 1.408540 0.000000 4 C 2.906378 2.496389 1.485135 0.000000 5 H 2.707075 2.163281 3.418484 4.657477 0.000000 6 H 1.110198 2.179309 3.428425 3.936815 2.438478 7 C 2.506166 1.402332 2.429793 3.783510 1.089465 8 C 3.814807 2.432324 1.403903 2.515006 3.887557 9 H 3.021009 2.906878 2.153293 1.105461 4.999593 10 C 4.303527 2.803610 2.426320 3.792665 3.406307 11 C 3.793909 2.427439 2.803939 4.288562 2.154542 12 H 4.692440 3.419251 2.163402 2.732312 4.975796 13 H 5.392674 3.892770 3.412813 4.668967 4.304053 14 H 4.662140 3.413053 3.892322 5.376861 2.479794 15 S 2.741760 3.015476 2.690705 1.838146 4.927291 16 O 3.444553 3.361976 3.031908 2.657827 4.990962 17 O 1.435343 2.481388 2.944164 2.645365 3.992746 18 H 1.110788 2.162345 3.018185 3.218887 3.224854 19 H 3.993755 3.428342 2.165940 1.103707 5.545624 6 7 8 9 10 6 H 0.000000 7 C 2.666654 0.000000 8 C 4.586374 2.798150 0.000000 9 H 4.123546 4.213621 3.192050 0.000000 10 C 4.829940 2.420732 1.395497 4.409536 0.000000 11 C 4.046665 1.395879 2.422516 4.820610 1.399610 12 H 5.539530 3.886436 1.088349 3.394744 2.155523 13 H 5.897320 3.407081 2.156278 5.288940 1.089170 14 H 4.733971 2.156951 3.408050 5.890950 2.160441 15 S 3.472084 4.312656 3.863381 2.429137 4.938645 16 O 3.912910 4.366893 3.858003 3.578815 4.758621 17 O 2.010515 3.690936 4.315049 2.833697 5.100431 18 H 1.811574 3.087985 4.284086 2.934765 4.809017 19 H 4.996821 4.586397 2.648419 1.768825 4.036265 11 12 13 14 15 11 C 0.000000 12 H 3.407895 0.000000 13 H 2.160222 2.481209 0.000000 14 H 1.088388 4.305336 2.487545 0.000000 15 S 5.122917 4.209193 5.879418 6.152190 0.000000 16 O 4.975529 4.175830 5.592151 5.917288 1.458340 17 O 4.850821 4.979992 6.161561 5.791050 1.672673 18 H 4.327298 5.105154 5.877484 5.168153 3.346206 19 H 4.828649 2.408801 4.722627 5.897213 2.442806 16 17 18 19 16 O 0.000000 17 O 2.614131 0.000000 18 H 4.327446 2.025489 0.000000 19 H 2.960109 3.632388 4.312069 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9558748 0.7945218 0.6640348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7081896841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000397 -0.000211 -0.000471 Rot= 1.000000 0.000266 0.000064 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770766313984E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.05D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109052 0.000001050 -0.000249285 2 6 -0.000023717 -0.000042962 -0.000113764 3 6 0.000035345 -0.000065135 -0.000073468 4 6 0.000024220 -0.000123065 -0.000101318 5 1 0.000002445 -0.000009883 -0.000006705 6 1 -0.000054601 -0.000135500 0.000070039 7 6 0.000042701 -0.000062110 -0.000047105 8 6 0.000074994 0.000036965 0.000058605 9 1 0.000006541 -0.000028879 -0.000016197 10 6 0.000106679 0.000055689 0.000158547 11 6 0.000062003 0.000043009 0.000093835 12 1 0.000006563 0.000008123 0.000008123 13 1 -0.000001016 0.000021622 0.000023903 14 1 0.000001679 0.000007028 0.000015320 15 16 -0.000126756 -0.000020327 0.000088311 16 8 -0.000181534 0.000269842 -0.000061286 17 8 0.000131596 0.000101491 0.000363383 18 1 -0.000001571 -0.000058877 -0.000186758 19 1 0.000003478 0.000001918 -0.000024179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363383 RMS 0.000099134 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000118 at pt 19 Maximum DWI gradient std dev = 0.177101751 at pt 186 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 11.41867 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.356653 1.842709 0.034618 2 6 0 0.729862 0.808129 0.038383 3 6 0 0.533939 -0.453755 0.632217 4 6 0 -0.791265 -0.786402 1.214477 5 1 0 2.119922 2.082776 -1.021509 6 1 0 -0.268779 2.541672 -0.823641 7 6 0 1.966082 1.112614 -0.550217 8 6 0 1.577052 -1.393691 0.629886 9 1 0 -0.967787 -0.240621 2.159680 10 6 0 2.805198 -1.077599 0.047819 11 6 0 3.001233 0.176408 -0.542114 12 1 0 1.424942 -2.374441 1.076592 13 1 0 3.610789 -1.810578 0.047116 14 1 0 3.957913 0.418686 -1.001081 15 16 0 -2.079261 -0.289729 0.001776 16 8 0 -1.793889 -1.002563 -1.238186 17 8 0 -1.694752 1.335957 -0.075355 18 1 0 -0.355350 2.422535 0.982276 19 1 0 -0.895735 -1.859601 1.450479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500295 0.000000 3 C 2.534566 1.408323 0.000000 4 C 2.914306 2.497909 1.485209 0.000000 5 H 2.703046 2.163415 3.418207 4.659058 0.000000 6 H 1.110351 2.178426 3.425852 3.937384 2.440415 7 C 2.504030 1.402641 2.429546 3.784622 1.089494 8 C 3.816785 2.432204 1.404126 2.513856 3.886854 9 H 3.038032 2.912351 2.152615 1.105643 5.005205 10 C 4.304146 2.804117 2.426792 3.792153 3.406029 11 C 3.792701 2.427998 2.804229 4.289016 2.154244 12 H 4.695119 3.419030 2.163421 2.729918 4.975119 13 H 5.393260 3.893256 3.413256 4.667949 4.303818 14 H 4.660042 3.413571 3.892610 5.377325 2.479481 15 S 2.741487 3.016256 2.693172 1.837460 4.930418 16 O 3.432382 3.358206 3.036178 2.658483 4.988404 17 O 1.435062 2.484008 2.944621 2.642795 4.000586 18 H 1.110970 2.162158 3.030911 3.246724 3.202742 19 H 4.000297 3.428318 2.165623 1.103798 5.545020 6 7 8 9 10 6 H 0.000000 7 C 2.666753 0.000000 8 C 4.583330 2.797419 0.000000 9 H 4.138837 4.216915 3.185286 0.000000 10 C 4.827825 2.420494 1.395370 4.404078 0.000000 11 C 4.045579 1.395738 2.422207 4.819412 1.399637 12 H 5.536040 3.885729 1.088372 3.383995 2.155291 13 H 5.895027 3.406892 2.156271 5.281198 1.089145 14 H 4.733231 2.156897 3.407824 5.889619 2.160512 15 S 3.460635 4.316950 3.870643 2.427826 4.947807 16 O 3.880645 4.368598 3.873747 3.578895 4.776089 17 O 2.011736 3.698254 4.318917 2.830099 5.107835 18 H 1.811912 3.074650 4.292079 2.975527 4.807620 19 H 4.993586 4.585504 2.646719 1.768971 4.034338 11 12 13 14 15 11 C 0.000000 12 H 3.407599 0.000000 13 H 2.160292 2.481066 0.000000 14 H 1.088387 4.305139 2.487735 0.000000 15 S 5.130742 4.216716 5.889966 6.160766 0.000000 16 O 4.986750 4.195368 5.613860 5.929535 1.458449 17 O 4.859496 4.982623 6.169639 5.800947 1.672319 18 H 4.316886 5.117550 5.875715 5.152994 3.360004 19 H 4.827227 2.406323 4.720232 5.895646 2.442125 16 17 18 19 16 O 0.000000 17 O 2.613556 0.000000 18 H 4.327949 2.023175 0.000000 19 H 2.961438 3.630178 4.341420 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9613007 0.7922792 0.6624010 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6378907129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000372 -0.000219 -0.000507 Rot= 1.000000 0.000275 0.000063 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771259272079E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.06D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119610 0.000010597 -0.000222539 2 6 -0.000024567 -0.000026038 -0.000094290 3 6 0.000029115 -0.000055666 -0.000061240 4 6 0.000019859 -0.000105765 -0.000085749 5 1 0.000002310 -0.000008180 -0.000004944 6 1 -0.000056517 -0.000142727 0.000090311 7 6 0.000036953 -0.000052229 -0.000034356 8 6 0.000060283 0.000032635 0.000047266 9 1 0.000005775 -0.000026058 -0.000015932 10 6 0.000085403 0.000046199 0.000132363 11 6 0.000049491 0.000039299 0.000081041 12 1 0.000005059 0.000006989 0.000006465 13 1 -0.000002026 0.000018448 0.000019695 14 1 0.000000422 0.000006167 0.000013488 15 16 -0.000103308 -0.000020825 0.000072224 16 8 -0.000148573 0.000238658 -0.000044615 17 8 0.000165662 0.000107234 0.000318298 18 1 -0.000008562 -0.000072567 -0.000195994 19 1 0.000002830 0.000003830 -0.000021491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318298 RMS 0.000090433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.218827338 at pt 276 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 11.68441 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.356589 1.839715 0.018349 2 6 0 0.729298 0.804229 0.031508 3 6 0 0.534867 -0.456386 0.628007 4 6 0 -0.789949 -0.793752 1.208645 5 1 0 2.120530 2.079770 -1.026038 6 1 0 -0.276916 2.518996 -0.856548 7 6 0 1.967607 1.110543 -0.552466 8 6 0 1.581532 -1.392688 0.633404 9 1 0 -0.964716 -0.254652 2.158211 10 6 0 2.811458 -1.074562 0.056540 11 6 0 3.005966 0.178213 -0.536578 12 1 0 1.430636 -2.372447 1.082745 13 1 0 3.619585 -1.804684 0.062391 14 1 0 3.964001 0.422445 -0.991662 15 16 0 -2.082240 -0.289825 0.004590 16 8 0 -1.800961 -0.991569 -1.242759 17 8 0 -1.697815 1.336183 -0.059979 18 1 0 -0.342071 2.440692 0.952828 19 1 0 -0.892924 -1.868723 1.437544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500518 0.000000 3 C 2.537411 1.408107 0.000000 4 C 2.922285 2.499461 1.485293 0.000000 5 H 2.698979 2.163547 3.417934 4.660667 0.000000 6 H 1.110502 2.177506 3.422834 3.937324 2.443234 7 C 2.501881 1.402948 2.429305 3.785758 1.089522 8 C 3.818774 2.432083 1.404350 2.512678 3.886159 9 H 3.055356 2.917838 2.151969 1.105824 5.010759 10 C 4.304763 2.804616 2.427258 3.791613 3.405754 11 C 3.791479 2.428547 2.804515 4.289463 2.153947 12 H 4.697810 3.418808 2.163441 2.727476 4.974450 13 H 5.393843 3.893731 3.413695 4.666891 4.303583 14 H 4.657926 3.414080 3.892895 5.377781 2.479172 15 S 2.740985 3.017022 2.695485 1.836765 4.933604 16 O 3.419469 3.354230 3.040112 2.659071 4.985798 17 O 1.434770 2.486407 2.944741 2.640123 4.008235 18 H 1.111142 2.162099 3.044272 3.275312 3.179713 19 H 4.006780 3.428296 2.165326 1.103885 5.544433 6 7 8 9 10 6 H 0.000000 7 C 2.667225 0.000000 8 C 4.579854 2.796696 0.000000 9 H 4.153909 4.220195 3.178607 0.000000 10 C 4.825499 2.420259 1.395240 4.398723 0.000000 11 C 4.044622 1.395594 2.421900 4.818254 1.399666 12 H 5.531980 3.885031 1.088395 3.373335 2.155058 13 H 5.892484 3.406703 2.156260 5.273601 1.089120 14 H 4.732775 2.156840 3.407596 5.888328 2.160581 15 S 3.448221 4.321181 3.877492 2.426557 4.956490 16 O 3.846549 4.370067 3.888720 3.578959 4.792648 17 O 2.013087 3.705236 4.322226 2.826404 5.114568 18 H 1.812241 3.061016 4.300824 3.017535 4.806775 19 H 4.989429 4.584627 2.645030 1.769107 4.032407 11 12 13 14 15 11 C 0.000000 12 H 3.407307 0.000000 13 H 2.160363 2.480923 0.000000 14 H 1.088385 4.304942 2.487922 0.000000 15 S 5.138265 4.223746 5.899911 6.169026 0.000000 16 O 4.997363 4.214026 5.634438 5.941151 1.458575 17 O 4.867608 4.984672 6.176954 5.810259 1.672081 18 H 4.306564 5.130855 5.874590 5.137764 3.373880 19 H 4.825811 2.403861 4.717826 5.894083 2.441465 16 17 18 19 16 O 0.000000 17 O 2.613052 0.000000 18 H 4.327745 2.020831 0.000000 19 H 2.962761 3.627927 4.371436 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9666566 0.7901808 0.6608632 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5746861968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000347 -0.000228 -0.000540 Rot= 1.000000 0.000283 0.000062 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771691757402E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.20D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128113 0.000018488 -0.000200995 2 6 -0.000025669 -0.000011996 -0.000080126 3 6 0.000024192 -0.000048427 -0.000052041 4 6 0.000016619 -0.000092811 -0.000074100 5 1 0.000002102 -0.000006840 -0.000003667 6 1 -0.000057884 -0.000149034 0.000109645 7 6 0.000031880 -0.000044425 -0.000025015 8 6 0.000049683 0.000029183 0.000039137 9 1 0.000005220 -0.000023863 -0.000015770 10 6 0.000069958 0.000039243 0.000112899 11 6 0.000040421 0.000036335 0.000071164 12 1 0.000004018 0.000006081 0.000005278 13 1 -0.000002490 0.000015895 0.000016578 14 1 -0.000000442 0.000005486 0.000012053 15 16 -0.000086099 -0.000020629 0.000060280 16 8 -0.000124709 0.000215226 -0.000032105 17 8 0.000194045 0.000113005 0.000280601 18 1 -0.000015077 -0.000086170 -0.000204364 19 1 0.000002344 0.000005253 -0.000019452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280601 RMS 0.000085092 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.261355039 at pt 273 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 11.95017 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.356779 1.836477 0.001600 2 6 0 0.728741 0.800439 0.024885 3 6 0 0.535726 -0.458946 0.623930 4 6 0 -0.788704 -0.801056 1.202912 5 1 0 2.121247 2.077038 -1.029965 6 1 0 -0.285752 2.494883 -0.890026 7 6 0 1.969141 1.108647 -0.554363 8 6 0 1.585775 -1.391714 0.636757 9 1 0 -0.961752 -0.268697 2.156796 10 6 0 2.817387 -1.071602 0.064930 11 6 0 3.010522 0.180069 -0.531033 12 1 0 1.436004 -2.370540 1.088556 13 1 0 3.627867 -1.798999 0.076956 14 1 0 3.969874 0.426247 -0.982270 15 16 0 -2.085119 -0.289941 0.007419 16 8 0 -1.807684 -0.980486 -1.247187 17 8 0 -1.700441 1.336348 -0.044512 18 1 0 -0.329283 2.459154 0.921656 19 1 0 -0.890184 -1.877755 1.424666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500756 0.000000 3 C 2.540241 1.407892 0.000000 4 C 2.930238 2.501035 1.485387 0.000000 5 H 2.694923 2.163674 3.417669 4.662294 0.000000 6 H 1.110648 2.176556 3.419355 3.936568 2.447003 7 C 2.499746 1.403251 2.429073 3.786910 1.089548 8 C 3.820753 2.431960 1.404572 2.511485 3.885477 9 H 3.072885 2.923331 2.151351 1.106005 5.016254 10 C 4.305376 2.805100 2.427716 3.791054 3.405487 11 C 3.790264 2.429080 2.804797 4.289905 2.153657 12 H 4.700483 3.418586 2.163463 2.725010 4.973796 13 H 5.394420 3.894191 3.414126 4.665807 4.303353 14 H 4.655822 3.414576 3.893176 5.378230 2.478872 15 S 2.740227 3.017787 2.697680 1.836065 4.936828 16 O 3.405859 3.350121 3.043789 2.659605 4.983186 17 O 1.434462 2.488561 2.944544 2.637391 4.015600 18 H 1.111300 2.162162 3.058134 3.304413 3.155936 19 H 4.013123 3.428269 2.165044 1.103971 5.543854 6 7 8 9 10 6 H 0.000000 7 C 2.668119 0.000000 8 C 4.575949 2.795987 0.000000 9 H 4.168629 4.223457 3.171999 0.000000 10 C 4.822989 2.420027 1.395108 4.393455 0.000000 11 C 4.043842 1.395449 2.421598 4.817133 1.399697 12 H 5.527347 3.884349 1.088419 3.362754 2.154825 13 H 5.889727 3.406515 2.156246 5.266133 1.089095 14 H 4.732665 2.156782 3.407369 5.887072 2.160649 15 S 3.434876 4.325352 3.883996 2.425330 4.964762 16 O 3.810778 4.371371 3.903065 3.579014 4.808454 17 O 2.014557 3.711822 4.325005 2.822692 5.120642 18 H 1.812558 3.047171 4.310197 3.060516 4.806428 19 H 4.984285 4.583763 2.643370 1.769238 4.030489 11 12 13 14 15 11 C 0.000000 12 H 3.407019 0.000000 13 H 2.160434 2.480777 0.000000 14 H 1.088383 4.304746 2.488102 0.000000 15 S 5.145521 4.230373 5.909339 6.177002 0.000000 16 O 5.007481 4.231956 5.654072 5.952248 1.458718 17 O 4.875126 4.986196 6.183528 5.818947 1.671972 18 H 4.296374 5.144904 5.874046 5.122538 3.387671 19 H 4.824406 2.401448 4.715432 5.892531 2.440822 16 17 18 19 16 O 0.000000 17 O 2.612594 0.000000 18 H 4.326739 2.018477 0.000000 19 H 2.964067 3.625667 4.401864 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9719582 0.7882091 0.6594118 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5180190019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\exp3endoirc.chk" B after Tr= 0.000322 -0.000240 -0.000568 Rot= 1.000000 0.000290 0.000062 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772080258457E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.82D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134280 0.000024412 -0.000185186 2 6 -0.000026761 -0.000000889 -0.000070666 3 6 0.000020485 -0.000043211 -0.000045621 4 6 0.000014336 -0.000083927 -0.000066078 5 1 0.000001884 -0.000005811 -0.000002756 6 1 -0.000058541 -0.000153789 0.000127061 7 6 0.000027845 -0.000038420 -0.000018229 8 6 0.000042578 0.000026564 0.000033520 9 1 0.000004863 -0.000022329 -0.000015792 10 6 0.000059380 0.000034524 0.000099319 11 6 0.000034391 0.000034355 0.000064251 12 1 0.000003347 0.000005381 0.000004461 13 1 -0.000002590 0.000013955 0.000014397 14 1 -0.000000980 0.000005000 0.000011034 15 16 -0.000074344 -0.000019901 0.000052394 16 8 -0.000109156 0.000198775 -0.000022978 17 8 0.000216505 0.000117973 0.000250014 18 1 -0.000020974 -0.000098983 -0.000211087 19 1 0.000002012 0.000006321 -0.000018057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250014 RMS 0.000082255 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000163 at pt 27 Maximum DWI gradient std dev = 0.300040253 at pt 359 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 12.21592 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001399 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07180 -12.21592 2 -0.07176 -11.95017 3 -0.07172 -11.68441 4 -0.07167 -11.41867 5 -0.07161 -11.15292 6 -0.07154 -10.88717 7 -0.07147 -10.62142 8 -0.07137 -10.35565 9 -0.07127 -10.08989 10 -0.07115 -9.82412 11 -0.07100 -9.55835 12 -0.07084 -9.29259 13 -0.07066 -9.02682 14 -0.07046 -8.76107 15 -0.07023 -8.49532 16 -0.06998 -8.22958 17 -0.06970 -7.96385 18 -0.06940 -7.69813 19 -0.06906 -7.43243 20 -0.06868 -7.16676 21 -0.06827 -6.90111 22 -0.06782 -6.63548 23 -0.06731 -6.36987 24 -0.06675 -6.10429 25 -0.06611 -5.83871 26 -0.06540 -5.57316 27 -0.06460 -5.30768 28 -0.06367 -5.04236 29 -0.06260 -4.77742 30 -0.06128 -4.51286 31 -0.05959 -4.24834 32 -0.05737 -3.98400 33 -0.05439 -3.71945 34 -0.05048 -3.45425 35 -0.04565 -3.18869 36 -0.04008 -2.92300 37 -0.03405 -2.65727 38 -0.02785 -2.39152 39 -0.02179 -2.12576 40 -0.01615 -1.86001 41 -0.01121 -1.59426 42 -0.00717 -1.32851 43 -0.00413 -1.06278 44 -0.00205 -0.79706 45 -0.00079 -0.53136 46 -0.00017 -0.26572 47 0.00000 0.00000 48 -0.00013 0.26570 49 -0.00045 0.53139 50 -0.00087 0.79711 51 -0.00135 1.06284 52 -0.00185 1.32857 53 -0.00235 1.59431 54 -0.00283 1.86006 55 -0.00327 2.12580 56 -0.00369 2.39154 57 -0.00407 2.65728 58 -0.00442 2.92303 59 -0.00474 3.18877 60 -0.00503 3.45451 61 -0.00529 3.72025 62 -0.00553 3.98600 63 -0.00574 4.25174 64 -0.00594 4.51748 65 -0.00611 4.78322 66 -0.00627 5.04897 67 -0.00642 5.31471 68 -0.00655 5.58045 69 -0.00668 5.84619 70 -0.00679 6.11194 71 -0.00689 6.37768 72 -0.00698 6.64341 73 -0.00706 6.90915 74 -0.00714 7.17487 75 -0.00721 7.44059 76 -0.00727 7.70629 77 -0.00733 7.97198 78 -0.00739 8.23765 79 -0.00744 8.50331 80 -0.00748 8.76896 81 -0.00753 9.03460 82 -0.00757 9.30023 83 -0.00761 9.56587 84 -0.00765 9.83152 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.356779 1.836477 0.001600 2 6 0 0.728741 0.800439 0.024885 3 6 0 0.535726 -0.458946 0.623930 4 6 0 -0.788704 -0.801056 1.202912 5 1 0 2.121247 2.077038 -1.029965 6 1 0 -0.285752 2.494883 -0.890026 7 6 0 1.969141 1.108647 -0.554363 8 6 0 1.585775 -1.391714 0.636757 9 1 0 -0.961752 -0.268697 2.156796 10 6 0 2.817387 -1.071602 0.064930 11 6 0 3.010522 0.180069 -0.531033 12 1 0 1.436004 -2.370540 1.088556 13 1 0 3.627867 -1.798999 0.076956 14 1 0 3.969874 0.426247 -0.982270 15 16 0 -2.085119 -0.289941 0.007419 16 8 0 -1.807684 -0.980486 -1.247187 17 8 0 -1.700441 1.336348 -0.044512 18 1 0 -0.329283 2.459154 0.921656 19 1 0 -0.890184 -1.877755 1.424666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500756 0.000000 3 C 2.540241 1.407892 0.000000 4 C 2.930238 2.501035 1.485387 0.000000 5 H 2.694923 2.163674 3.417669 4.662294 0.000000 6 H 1.110648 2.176556 3.419355 3.936568 2.447003 7 C 2.499746 1.403251 2.429073 3.786910 1.089548 8 C 3.820753 2.431960 1.404572 2.511485 3.885477 9 H 3.072885 2.923331 2.151351 1.106005 5.016254 10 C 4.305376 2.805100 2.427716 3.791054 3.405487 11 C 3.790264 2.429080 2.804797 4.289905 2.153657 12 H 4.700483 3.418586 2.163463 2.725010 4.973796 13 H 5.394420 3.894191 3.414126 4.665807 4.303353 14 H 4.655822 3.414576 3.893176 5.378230 2.478872 15 S 2.740227 3.017787 2.697680 1.836065 4.936828 16 O 3.405859 3.350121 3.043789 2.659605 4.983186 17 O 1.434462 2.488561 2.944544 2.637391 4.015600 18 H 1.111300 2.162162 3.058134 3.304413 3.155936 19 H 4.013123 3.428269 2.165044 1.103971 5.543854 6 7 8 9 10 6 H 0.000000 7 C 2.668119 0.000000 8 C 4.575949 2.795987 0.000000 9 H 4.168629 4.223457 3.171999 0.000000 10 C 4.822989 2.420027 1.395108 4.393455 0.000000 11 C 4.043842 1.395449 2.421598 4.817133 1.399697 12 H 5.527347 3.884349 1.088419 3.362754 2.154825 13 H 5.889727 3.406515 2.156246 5.266133 1.089095 14 H 4.732665 2.156782 3.407369 5.887072 2.160649 15 S 3.434876 4.325352 3.883996 2.425330 4.964762 16 O 3.810778 4.371371 3.903065 3.579014 4.808454 17 O 2.014557 3.711822 4.325005 2.822692 5.120642 18 H 1.812558 3.047171 4.310197 3.060516 4.806428 19 H 4.984285 4.583763 2.643370 1.769238 4.030489 11 12 13 14 15 11 C 0.000000 12 H 3.407019 0.000000 13 H 2.160434 2.480777 0.000000 14 H 1.088383 4.304746 2.488102 0.000000 15 S 5.145521 4.230373 5.909339 6.177002 0.000000 16 O 5.007481 4.231956 5.654072 5.952248 1.458718 17 O 4.875126 4.986196 6.183528 5.818947 1.671972 18 H 4.296374 5.144904 5.874046 5.122538 3.387671 19 H 4.824406 2.401448 4.715432 5.892531 2.440822 16 17 18 19 16 O 0.000000 17 O 2.612594 0.000000 18 H 4.326739 2.018477 0.000000 19 H 2.964067 3.625667 4.401864 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9719582 0.7882091 0.6594118 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16061 -1.10339 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92022 -0.86487 -0.80820 -0.78447 -0.70462 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60555 -0.57990 -0.56722 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52635 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35158 -0.32349 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11517 0.12389 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17443 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20228 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21653 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23756 0.24178 0.27441 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.010961 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.111347 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899502 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.609071 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.852885 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853544 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.125170 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.194252 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.807126 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.111136 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.164460 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846202 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854431 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850089 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.777259 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.675139 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.585864 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860784 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.810778 Mulliken charges: 1 1 C -0.010961 2 C -0.111347 3 C 0.100498 4 C -0.609071 5 H 0.147115 6 H 0.146456 7 C -0.125170 8 C -0.194252 9 H 0.192874 10 C -0.111136 11 C -0.164460 12 H 0.153798 13 H 0.145569 14 H 0.149911 15 S 1.222741 16 O -0.675139 17 O -0.585864 18 H 0.139216 19 H 0.189222 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.274711 2 C -0.111347 3 C 0.100498 4 C -0.226975 7 C 0.021945 8 C -0.040454 10 C 0.034433 11 C -0.014549 15 S 1.222741 16 O -0.675139 17 O -0.585864 APT charges: 1 1 C -0.010961 2 C -0.111347 3 C 0.100498 4 C -0.609071 5 H 0.147115 6 H 0.146456 7 C -0.125170 8 C -0.194252 9 H 0.192874 10 C -0.111136 11 C -0.164460 12 H 0.153798 13 H 0.145569 14 H 0.149911 15 S 1.222741 16 O -0.675139 17 O -0.585864 18 H 0.139216 19 H 0.189222 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.274711 2 C -0.111347 3 C 0.100498 4 C -0.226975 7 C 0.021945 8 C -0.040454 10 C 0.034433 11 C -0.014549 15 S 1.222741 16 O -0.675139 17 O -0.585864 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7461 Y= 0.9026 Z= 3.7651 Tot= 3.9430 N-N= 3.445180190019D+02 E-N=-6.173580227490D+02 KE=-3.445382879312D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.257 -2.020 97.436 -11.235 -8.925 52.374 This type of calculation cannot be archived. BULLDOZER: SOMEONE WHO SLEEPS THROUGH SPEECHES. Job cpu time: 0 days 1 hours 16 minutes 46.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 19:02:13 2017.