Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4740. 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 17-Nov-2016 ****************************************** %chk=H:\Third Year TS\Exercise 3\Endo IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.51557 -1.17095 -0.23107 C -1.42775 -1.40192 0.54139 C -0.48955 -0.33517 0.88065 C -1.93584 1.17367 -0.49826 C -2.7786 0.14905 -0.76676 H -3.21962 -1.96623 -0.47641 H -1.21478 -2.39383 0.93887 H -2.10995 2.17184 -0.90105 H -3.66167 0.2792 -1.38853 C -0.76268 0.99857 0.3524 C 0.12942 2.02189 0.5246 H 0.88671 2.04207 1.30071 C 0.67863 -0.62056 1.54596 H 0.9103 -1.62708 1.87076 H 1.2452 0.12945 2.08536 H 0.05809 2.94954 -0.03027 S 2.06536 -0.27963 -0.28935 O 1.76718 1.13227 -0.4491 O 1.81676 -1.38207 -1.15882 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515569 -1.170949 -0.231070 2 6 0 -1.427751 -1.401922 0.541394 3 6 0 -0.489548 -0.335168 0.880648 4 6 0 -1.935835 1.173665 -0.498261 5 6 0 -2.778601 0.149046 -0.766757 6 1 0 -3.219624 -1.966226 -0.476407 7 1 0 -1.214783 -2.393833 0.938868 8 1 0 -2.109951 2.171840 -0.901052 9 1 0 -3.661668 0.279200 -1.388527 10 6 0 -0.762676 0.998572 0.352396 11 6 0 0.129421 2.021893 0.524602 12 1 0 0.886705 2.042065 1.300707 13 6 0 0.678634 -0.620555 1.545955 14 1 0 0.910299 -1.627080 1.870756 15 1 0 1.245199 0.129453 2.085361 16 1 0 0.058086 2.949541 -0.030268 17 16 0 2.065362 -0.279627 -0.289345 18 8 0 1.767177 1.132270 -0.449104 19 8 0 1.816759 -1.382072 -1.158815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354030 0.000000 3 C 2.457480 1.460576 0.000000 4 C 2.429958 2.823594 2.503940 0.000000 5 C 1.448631 2.437531 2.861498 1.353584 0.000000 6 H 1.090114 2.136625 3.457638 3.392272 2.180179 7 H 2.134536 1.089600 2.183451 3.913093 3.438156 8 H 3.433313 3.913799 3.476385 1.090372 2.134672 9 H 2.180867 3.397227 3.948284 2.138023 1.087817 10 C 2.849542 2.498083 1.460312 1.459650 2.457265 11 C 4.214410 3.761326 2.462850 2.455814 3.692121 12 H 4.923948 4.218330 2.778805 3.457909 4.614368 13 C 3.696442 2.461003 1.374310 3.772730 4.230059 14 H 4.045034 2.698959 2.146840 4.642940 4.870224 15 H 4.604376 3.445810 2.162534 4.229002 4.932132 16 H 4.862351 4.633545 3.452388 2.710807 4.053638 17 S 4.667203 3.761850 2.810611 4.262075 4.886273 18 O 4.867676 4.196520 3.002403 3.703570 4.661730 19 O 4.435578 3.663052 3.251841 4.588037 4.859564 6 7 8 9 10 6 H 0.000000 7 H 2.491032 0.000000 8 H 4.305263 5.003199 0.000000 9 H 2.463596 4.306869 2.495505 0.000000 10 C 3.938723 3.472285 2.182393 3.457234 0.000000 11 C 5.303133 4.634343 2.658902 4.590141 1.368458 12 H 6.007201 4.921826 3.720824 5.570222 2.169938 13 C 4.593168 2.664225 4.643438 5.315916 2.474577 14 H 4.762400 2.443829 5.588973 5.929562 3.463858 15 H 5.557803 3.705797 4.934272 6.013956 2.791075 16 H 5.925132 5.577729 2.462411 4.776208 2.150898 17 S 5.550737 4.091177 4.880278 5.858273 3.169136 18 O 5.871082 4.822028 4.039441 5.575177 2.657148 19 O 5.115865 3.822850 5.302432 5.729376 3.821611 11 12 13 14 15 11 C 0.000000 12 H 1.084539 0.000000 13 C 2.885711 2.681974 0.000000 14 H 3.966977 3.713238 1.082708 0.000000 15 H 2.694858 2.098162 1.083728 1.801006 0.000000 16 H 1.083282 1.811523 3.951600 5.028481 3.719949 17 S 3.115666 3.050861 2.325419 2.795682 2.545436 18 O 2.102802 2.159814 2.870119 3.705402 2.775179 19 O 4.155476 4.317287 3.031669 3.171750 3.624371 16 17 18 19 16 H 0.000000 17 S 3.811011 0.000000 18 O 2.529603 1.451858 0.000000 19 O 4.809306 1.425891 2.613056 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6576163 0.8108374 0.6889172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0684894073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825890931E-02 A.U. after 23 cycles NFock= 22 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=1.42D-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=7.66D-05 Max=8.12D-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=2.52D-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 -- -1.16686 -1.09743 -1.08151 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84634 -0.77304 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59128 -0.56410 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51715 -0.51030 -0.49623 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43960 -0.43349 -0.42442 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03548 -0.00812 0.02268 0.03183 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18167 0.18730 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21434 0.21469 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23312 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058260 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243042 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808379 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.079241 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.209079 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857453 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838209 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856485 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846393 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.141996 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101363 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848869 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 4.529705 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826394 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826661 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852582 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808402 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645508 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.621978 Mulliken charges: 1 1 C -0.058260 2 C -0.243042 3 C 0.191621 4 C -0.079241 5 C -0.209079 6 H 0.142547 7 H 0.161791 8 H 0.143515 9 H 0.153607 10 C -0.141996 11 C -0.101363 12 H 0.151131 13 C -0.529705 14 H 0.173606 15 H 0.173339 16 H 0.147418 17 S 1.191598 18 O -0.645508 19 O -0.621978 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084287 2 C -0.081252 3 C 0.191621 4 C 0.064274 5 C -0.055472 10 C -0.141996 11 C 0.197186 13 C -0.182760 17 S 1.191598 18 O -0.645508 19 O -0.621978 APT charges: 1 1 C -0.058260 2 C -0.243042 3 C 0.191621 4 C -0.079241 5 C -0.209079 6 H 0.142547 7 H 0.161791 8 H 0.143515 9 H 0.153607 10 C -0.141996 11 C -0.101363 12 H 0.151131 13 C -0.529705 14 H 0.173606 15 H 0.173339 16 H 0.147418 17 S 1.191598 18 O -0.645508 19 O -0.621978 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084287 2 C -0.081252 3 C 0.191621 4 C 0.064274 5 C -0.055472 10 C -0.141996 11 C 0.197186 13 C -0.182760 17 S 1.191598 18 O -0.645508 19 O -0.621978 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4344 Y= 1.3985 Z= 2.4969 Tot= 2.8947 N-N= 3.410684894073D+02 E-N=-6.107170203882D+02 KE=-3.438861407340D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.505 5.268 124.272 19.010 1.581 50.913 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005124 0.000005598 -0.000004314 2 6 0.000006674 0.000004898 0.000005405 3 6 -0.000026590 0.000009282 -0.000014915 4 6 0.000006957 0.000002546 0.000006244 5 6 -0.000001334 -0.000008826 0.000001817 6 1 0.000000400 0.000000227 -0.000000164 7 1 0.000000172 -0.000000197 -0.000000253 8 1 -0.000000042 -0.000000023 0.000000017 9 1 -0.000000153 -0.000000028 -0.000000386 10 6 -0.000017217 -0.000025233 -0.000001880 11 6 0.000036491 0.000003130 -0.000014505 12 1 -0.000001645 0.000000714 0.000003497 13 6 0.000024354 -0.000003112 -0.000000002 14 1 -0.000002822 -0.000003210 0.000004349 15 1 -0.000002942 0.000002815 0.000005424 16 1 -0.000001013 0.000001365 0.000000806 17 16 0.000006922 -0.000017320 0.000002461 18 8 -0.000022529 0.000031501 0.000010261 19 8 -0.000000561 -0.000004129 -0.000003863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036491 RMS 0.000010721 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 -2.557554 -1.160368 -0.210815 2 6 0 -1.468572 -1.391567 0.562253 3 6 0 -0.530967 -0.325681 0.897285 4 6 0 -1.974647 1.182695 -0.477532 5 6 0 -2.819890 0.158170 -0.745718 6 1 0 -3.261333 -1.956270 -0.455140 7 1 0 -1.256299 -2.383501 0.959827 8 1 0 -2.148803 2.180952 -0.879937 9 1 0 -3.703255 0.290428 -1.366503 10 6 0 -0.802482 1.003933 0.370018 11 6 0 0.104861 2.022287 0.532865 12 1 0 0.842630 2.051479 1.328346 13 6 0 0.648663 -0.611642 1.552156 14 1 0 0.876897 -1.618959 1.877701 15 1 0 1.202051 0.136565 2.108370 16 1 0 0.039803 2.945220 -0.031348 17 16 0 2.019235 -0.269603 -0.262547 18 8 0 1.709814 1.146756 -0.421427 19 8 0 1.773430 -1.370137 -1.137880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355348 0.000000 3 C 2.455940 1.458582 0.000000 4 C 2.429169 2.822072 2.499907 0.000000 5 C 1.446888 2.436911 2.858800 1.354994 0.000000 6 H 1.090165 2.137281 3.455832 3.392516 2.179488 7 H 2.135350 1.089522 2.182806 3.911494 3.437120 8 H 3.432087 3.912226 3.472624 1.090310 2.135419 9 H 2.180150 3.397501 3.945597 2.138806 1.087750 10 C 2.846374 2.493803 1.455887 1.457487 2.455630 11 C 4.215544 3.759117 2.459683 2.459710 3.696468 12 H 4.924047 4.217004 2.779114 3.457316 4.615237 13 C 3.699864 2.463915 1.379187 3.771079 4.231276 14 H 4.045696 2.698766 2.148457 4.639795 4.868958 15 H 4.603834 3.443529 2.164197 4.227610 4.931763 16 H 4.861515 4.629825 3.447743 2.713592 4.056576 17 S 4.662954 3.755516 2.802122 4.255172 4.881964 18 O 4.855678 4.184836 2.988005 3.685064 4.647653 19 O 4.434059 3.660805 3.247004 4.582695 4.856758 6 7 8 9 10 6 H 0.000000 7 H 2.490948 0.000000 8 H 4.305204 5.001552 0.000000 9 H 2.464453 4.306890 2.495425 0.000000 10 C 3.935688 3.468218 2.181821 3.455297 0.000000 11 C 5.304370 4.630986 2.664617 4.594418 1.373621 12 H 6.007112 4.920403 3.720477 5.570330 2.173048 13 C 4.596231 2.668187 4.641064 5.317094 2.472520 14 H 4.762445 2.444902 5.585584 5.928609 3.460200 15 H 5.556378 3.703157 4.933327 6.013355 2.791477 16 H 5.924669 5.572933 2.468644 4.779229 2.153864 17 S 5.546741 4.085571 4.874313 5.854848 3.159766 18 O 5.860223 4.813357 4.021034 5.561275 2.637880 19 O 5.114541 3.821851 5.297233 5.727462 3.813829 11 12 13 14 15 11 C 0.000000 12 H 1.085332 0.000000 13 C 2.876153 2.679539 0.000000 14 H 3.957689 3.711480 1.082940 0.000000 15 H 2.691095 2.098694 1.084171 1.800222 0.000000 16 H 1.083685 1.814407 3.940744 5.017662 3.717224 17 S 3.090351 3.050043 2.299696 2.776033 2.540474 18 O 2.062305 2.152263 2.848339 3.691737 2.770954 19 O 4.133286 4.319272 3.012757 3.155854 3.624192 16 17 18 19 16 H 0.000000 17 S 3.782419 0.000000 18 O 2.485070 1.458444 0.000000 19 O 4.780396 1.427516 2.617652 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6664293 0.8142006 0.6910198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4341441799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.078125 0.017441 0.037562 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558296488788E-02 A.U. after 15 cycles NFock= 14 Conv=0.68D-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=9.84D-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=4.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.28D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-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=5.96D-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 -0.000152966 0.000241916 -0.000066260 2 6 0.000208063 0.000178046 0.000195705 3 6 -0.000378974 0.000156813 -0.000579446 4 6 0.000415437 0.000046139 0.000206186 5 6 -0.000027665 -0.000199779 0.000128436 6 1 0.000002049 0.000005766 0.000007441 7 1 0.000002184 0.000008073 0.000004741 8 1 0.000022969 -0.000003781 0.000007307 9 1 0.000003133 0.000014431 0.000013423 10 6 -0.000176802 -0.000799836 -0.000288504 11 6 0.002449895 -0.000869517 -0.001299523 12 1 -0.000189543 0.000064688 0.000010418 13 6 0.001626801 0.000010543 -0.001421235 14 1 0.000037855 -0.000011716 -0.000068639 15 1 -0.000100316 -0.000086603 0.000048829 16 1 0.000156444 -0.000118903 -0.000118898 17 16 -0.001196235 -0.000244777 0.001948214 18 8 -0.002440180 0.001310973 0.001150872 19 8 -0.000262147 0.000297521 0.000120934 ------------------------------------------------------------------- Cartesian Forces: Max 0.002449895 RMS 0.000718451 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 = 0.000003090 at pt 43 Maximum DWI gradient std dev = 0.071337109 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 0.26572 # 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 -2.558213 -1.159009 -0.210879 2 6 0 -1.467824 -1.390276 0.563297 3 6 0 -0.531833 -0.325087 0.893742 4 6 0 -1.972177 1.182503 -0.476250 5 6 0 -2.819858 0.157534 -0.744734 6 1 0 -3.261156 -1.955967 -0.454397 7 1 0 -1.256076 -2.382356 0.960526 8 1 0 -2.146581 2.180659 -0.878581 9 1 0 -3.703096 0.292084 -1.365087 10 6 0 -0.801690 0.999508 0.367852 11 6 0 0.122909 2.013117 0.521100 12 1 0 0.837569 2.053457 1.337717 13 6 0 0.660344 -0.611410 1.538807 14 1 0 0.882955 -1.619326 1.867255 15 1 0 1.198198 0.134387 2.113682 16 1 0 0.060559 2.932528 -0.049909 17 16 0 2.015174 -0.269438 -0.256185 18 8 0 1.694154 1.153415 -0.413526 19 8 0 1.771714 -1.368255 -1.137172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357122 0.000000 3 C 2.453941 1.455988 0.000000 4 C 2.428278 2.820322 2.494854 0.000000 5 C 1.444557 2.436115 2.855273 1.356911 0.000000 6 H 1.090217 2.138164 3.453469 3.392924 2.178514 7 H 2.136429 1.089427 2.182050 3.909647 3.435748 8 H 3.430546 3.910409 3.468040 1.090230 2.136410 9 H 2.179133 3.397858 3.942095 2.139850 1.087681 10 C 2.842446 2.488574 1.450495 1.454660 2.453522 11 C 4.217415 3.757032 2.456572 2.464551 3.702080 12 H 4.924369 4.215905 2.780260 3.455967 4.616047 13 C 3.704102 2.467256 1.385416 3.769449 4.232924 14 H 4.046254 2.697950 2.150444 4.636167 4.867293 15 H 4.602943 3.440344 2.166190 4.225823 4.931111 16 H 4.860509 4.625863 3.442885 2.715948 4.059578 17 S 4.659319 3.749547 2.795116 4.249180 4.878372 18 O 4.844687 4.174045 2.974884 3.666983 4.634413 19 O 4.432839 3.658782 3.243322 4.578199 4.854335 6 7 8 9 10 6 H 0.000000 7 H 2.490815 0.000000 8 H 4.305099 4.999642 0.000000 9 H 2.465441 4.306856 2.495224 0.000000 10 C 3.931908 3.463341 2.181157 3.452779 0.000000 11 C 5.306327 4.627620 2.671659 4.599779 1.380496 12 H 6.007220 4.919558 3.719315 5.570028 2.176835 13 C 4.599876 2.672700 4.638776 5.318694 2.470574 14 H 4.762043 2.445368 5.581899 5.927342 3.456086 15 H 5.554318 3.699625 4.932384 6.012436 2.792115 16 H 5.924085 5.567989 2.474565 4.781918 2.157444 17 S 5.542862 4.079937 4.869348 5.851801 3.151883 18 O 5.850216 4.805575 4.002843 5.547762 2.619824 19 O 5.112862 3.820504 5.292891 5.725575 3.807073 11 12 13 14 15 11 C 0.000000 12 H 1.085923 0.000000 13 C 2.865782 2.678313 0.000000 14 H 3.947714 3.711038 1.083203 0.000000 15 H 2.687413 2.101191 1.084427 1.798782 0.000000 16 H 1.084093 1.817145 3.929791 5.007118 3.715501 17 S 3.065109 3.053377 2.274754 2.759187 2.539054 18 O 2.020254 2.147246 2.827539 3.680775 2.769689 19 O 4.111216 4.325022 2.994799 3.143169 3.626970 16 17 18 19 16 H 0.000000 17 S 3.757081 0.000000 18 O 2.442559 1.467079 0.000000 19 O 4.754674 1.429269 2.624595 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6746619 0.8172984 0.6929086 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7663891490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= 0.000217 -0.000118 -0.000105 Rot= 1.000000 0.000021 0.000000 0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.621213476808E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-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=6.30D-03 Max=9.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.48D-04 Max=5.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-05 Max=9.61D-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=9.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-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=3.39D-08 Max=3.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.79D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000294342 0.000487739 -0.000112975 2 6 0.000359812 0.000411075 0.000400020 3 6 -0.000612426 0.000241880 -0.001204219 4 6 0.000837416 0.000043074 0.000472295 5 6 -0.000045426 -0.000360734 0.000293811 6 1 0.000007083 0.000008661 0.000014612 7 1 0.000005720 0.000023929 0.000013753 8 1 0.000051892 -0.000007649 0.000027726 9 1 0.000005753 0.000036519 0.000029756 10 6 -0.000145093 -0.001584829 -0.000679783 11 6 0.005691767 -0.002439656 -0.003274354 12 1 -0.000308470 0.000101807 0.000107330 13 6 0.003661147 0.000089843 -0.003634079 14 1 0.000121564 -0.000007868 -0.000214510 15 1 -0.000172039 -0.000135528 0.000110347 16 1 0.000439100 -0.000274337 -0.000376842 17 16 -0.002940023 -0.000328026 0.004769554 18 8 -0.006017709 0.003022124 0.002976954 19 8 -0.000645728 0.000671976 0.000280604 ------------------------------------------------------------------- Cartesian Forces: Max 0.006017709 RMS 0.001726053 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 = 0.000004438 at pt 68 Maximum DWI gradient std dev = 0.039204372 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 0.53137 # 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 -2.559014 -1.157549 -0.211120 2 6 0 -1.466981 -1.388901 0.564462 3 6 0 -0.533279 -0.324379 0.890030 4 6 0 -1.969748 1.182419 -0.474719 5 6 0 -2.819928 0.156601 -0.743764 6 1 0 -3.260817 -1.955807 -0.453887 7 1 0 -1.255771 -2.381238 0.961049 8 1 0 -2.144533 2.180314 -0.877285 9 1 0 -3.702808 0.293596 -1.363989 10 6 0 -0.801478 0.994786 0.365697 11 6 0 0.141543 2.004053 0.509400 12 1 0 0.830814 2.056825 1.347657 13 6 0 0.672140 -0.611004 1.525875 14 1 0 0.887942 -1.619437 1.858202 15 1 0 1.193212 0.131904 2.120062 16 1 0 0.079277 2.920945 -0.066617 17 16 0 2.011440 -0.269674 -0.250058 18 8 0 1.678653 1.161071 -0.405678 19 8 0 1.770031 -1.366767 -1.136577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359260 0.000000 3 C 2.451592 1.452928 0.000000 4 C 2.427379 2.818574 2.489262 0.000000 5 C 1.441796 2.435261 2.851209 1.359226 0.000000 6 H 1.090266 2.139221 3.450671 3.393488 2.177310 7 H 2.137718 1.089323 2.181217 3.907793 3.434182 8 H 3.428833 3.908581 3.463095 1.090139 2.137616 9 H 2.177888 3.398330 3.938072 2.141099 1.087623 10 C 2.837991 2.482813 1.444663 1.451330 2.451040 11 C 4.219939 3.755332 2.453948 2.470045 3.708614 12 H 4.924725 4.215007 2.782140 3.453808 4.616581 13 C 3.708937 2.470885 1.392655 3.768065 4.234976 14 H 4.046843 2.696771 2.152766 4.632419 4.865474 15 H 4.601772 3.436476 2.168397 4.223836 4.930255 16 H 4.859586 4.622115 3.438391 2.718000 4.062699 17 S 4.656059 3.743731 2.788977 4.243690 4.875201 18 O 4.834426 4.163958 2.962781 3.649117 4.621742 19 O 4.431802 3.656811 3.240208 4.574095 4.852080 6 7 8 9 10 6 H 0.000000 7 H 2.490632 0.000000 8 H 4.304980 4.997712 0.000000 9 H 2.466467 4.306801 2.494956 0.000000 10 C 3.927603 3.458087 2.180431 3.449811 0.000000 11 C 5.308905 4.624635 2.679573 4.605898 1.388727 12 H 6.007347 4.919319 3.717299 5.569177 2.180952 13 C 4.603922 2.677610 4.636839 5.320694 2.469033 14 H 4.761418 2.445553 5.578252 5.925977 3.451937 15 H 5.551768 3.695499 4.931594 6.011304 2.793055 16 H 5.923590 5.563416 2.480131 4.784382 2.161647 17 S 5.539069 4.074328 4.864974 5.848996 3.144920 18 O 5.840858 4.798619 3.984724 5.534529 2.602638 19 O 5.111014 3.818987 5.288934 5.723678 3.800844 11 12 13 14 15 11 C 0.000000 12 H 1.086533 0.000000 13 C 2.855394 2.678479 0.000000 14 H 3.937773 3.711983 1.083489 0.000000 15 H 2.684247 2.105531 1.084660 1.796929 0.000000 16 H 1.084604 1.819803 3.919462 4.997393 3.714993 17 S 3.040251 3.059276 2.250371 2.743878 2.539337 18 O 1.977547 2.143686 2.807885 3.671730 2.770235 19 O 4.089454 4.332958 2.977447 3.132192 3.631037 16 17 18 19 16 H 0.000000 17 S 3.734563 0.000000 18 O 2.402108 1.477159 0.000000 19 O 4.731589 1.431016 2.632970 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823726 0.8202240 0.6946374 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0734830402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= 0.000157 -0.000094 -0.000060 Rot= 1.000000 0.000016 0.000009 0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.747937262059E-02 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=6.00D-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=9.71D-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=6.02D-07 Max=7.43D-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=4.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.56D-09 Max=7.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000531784 0.000845398 -0.000226644 2 6 0.000577943 0.000763060 0.000710051 3 6 -0.001087813 0.000372087 -0.002080389 4 6 0.001375026 0.000058459 0.000921828 5 6 -0.000097302 -0.000667907 0.000513289 6 1 0.000019625 0.000007940 0.000017256 7 1 0.000013928 0.000045268 0.000019495 8 1 0.000087363 -0.000015652 0.000053819 9 1 0.000014111 0.000062530 0.000040395 10 6 -0.000249763 -0.002691191 -0.001203020 11 6 0.010268835 -0.004598264 -0.005996577 12 1 -0.000489516 0.000190145 0.000280493 13 6 0.006394916 0.000266319 -0.006526735 14 1 0.000197021 -0.000001682 -0.000364889 15 1 -0.000294338 -0.000189929 0.000244506 16 1 0.000762969 -0.000470363 -0.000664396 17 16 -0.004963701 -0.000781409 0.008379785 18 8 -0.010838924 0.005838863 0.005461626 19 8 -0.001158595 0.000966327 0.000420106 ------------------------------------------------------------------- Cartesian Forces: Max 0.010838924 RMS 0.003099944 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 = 0.000004742 at pt 68 Maximum DWI gradient std dev = 0.017299753 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 0.79707 # 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 -2.559960 -1.156005 -0.211519 2 6 0 -1.466048 -1.387468 0.565741 3 6 0 -0.535223 -0.323677 0.886212 4 6 0 -1.967355 1.182456 -0.472964 5 6 0 -2.820093 0.155397 -0.742805 6 1 0 -3.260338 -1.955777 -0.453588 7 1 0 -1.255426 -2.380181 0.961412 8 1 0 -2.142650 2.179937 -0.876058 9 1 0 -3.702403 0.294984 -1.363193 10 6 0 -0.801780 0.989885 0.363497 11 6 0 0.160698 1.995093 0.497761 12 1 0 0.822648 2.061308 1.357694 13 6 0 0.683927 -0.610471 1.513435 14 1 0 0.892066 -1.619366 1.850315 15 1 0 1.187363 0.129177 2.127083 16 1 0 0.096179 2.910438 -0.081605 17 16 0 2.008033 -0.270265 -0.244169 18 8 0 1.663285 1.169615 -0.397873 19 8 0 1.768381 -1.365602 -1.136073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361745 0.000000 3 C 2.448947 1.449410 0.000000 4 C 2.426507 2.816865 2.483304 0.000000 5 C 1.438648 2.434371 2.846724 1.361920 0.000000 6 H 1.090304 2.140440 3.447472 3.394214 2.175895 7 H 2.139202 1.089219 2.180265 3.905978 3.432447 8 H 3.426992 3.906783 3.457962 1.090038 2.139030 9 H 2.176442 3.398928 3.933648 2.142546 1.087583 10 C 2.833140 2.476684 1.438655 1.447521 2.448236 11 C 4.223088 3.754017 2.451916 2.476145 3.715992 12 H 4.924994 4.214187 2.784647 3.450769 4.616725 13 C 3.714280 2.474721 1.400710 3.766917 4.237373 14 H 4.047511 2.695294 2.155333 4.628620 4.863556 15 H 4.600345 3.431995 2.170746 4.221597 4.929162 16 H 4.858797 4.618615 3.434361 2.719790 4.065966 17 S 4.653189 3.738093 2.783661 4.238686 4.872435 18 O 4.824835 4.154510 2.951649 3.631439 4.609587 19 O 4.430944 3.654885 3.237566 4.570343 4.849967 6 7 8 9 10 6 H 0.000000 7 H 2.490385 0.000000 8 H 4.304862 4.995813 0.000000 9 H 2.467535 4.306738 2.494629 0.000000 10 C 3.922889 3.452629 2.179600 3.446441 0.000000 11 C 5.312055 4.622056 2.688300 4.612707 1.398153 12 H 6.007369 4.919579 3.714393 5.567693 2.185209 13 C 4.608281 2.682852 4.635256 5.323038 2.467959 14 H 4.760630 2.445549 5.574703 5.924569 3.447888 15 H 5.548778 3.690919 4.930868 6.009935 2.794233 16 H 5.923228 5.559260 2.485386 4.786679 2.166326 17 S 5.535390 4.068825 4.861167 5.846435 3.138836 18 O 5.832087 4.792450 3.966680 5.521542 2.586220 19 O 5.109022 3.817357 5.285321 5.721766 3.795096 11 12 13 14 15 11 C 0.000000 12 H 1.087220 0.000000 13 C 2.845053 2.679907 0.000000 14 H 3.927928 3.714142 1.083826 0.000000 15 H 2.681487 2.111422 1.084938 1.794771 0.000000 16 H 1.085211 1.822186 3.909783 4.988474 3.715426 17 S 3.015785 3.067138 2.226695 2.729894 2.540845 18 O 1.934255 2.140981 2.789434 3.664361 2.772077 19 O 4.067963 4.342464 2.960769 3.122633 3.635950 16 17 18 19 16 H 0.000000 17 S 3.714631 0.000000 18 O 2.363537 1.488533 0.000000 19 O 4.710910 1.432720 2.642595 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6895666 0.8229817 0.6962114 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3579995903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= 0.000106 -0.000074 -0.000028 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.957380170934E-02 A.U. after 16 cycles NFock= 15 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=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.88D-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=2.57D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.96D-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= 40 RMS=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.70D-09 Max=9.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000882131 0.001318086 -0.000412798 2 6 0.000868231 0.001205332 0.001135154 3 6 -0.001810397 0.000461295 -0.003176738 4 6 0.002014486 0.000127669 0.001552573 5 6 -0.000190604 -0.001140854 0.000788819 6 1 0.000039529 0.000002857 0.000014569 7 1 0.000024324 0.000068445 0.000020704 8 1 0.000127221 -0.000026997 0.000081446 9 1 0.000029220 0.000091424 0.000043631 10 6 -0.000523874 -0.004045914 -0.001897760 11 6 0.016109089 -0.007261532 -0.009374593 12 1 -0.000752745 0.000341342 0.000499261 13 6 0.009718310 0.000508450 -0.009910349 14 1 0.000263427 0.000007801 -0.000514587 15 1 -0.000466734 -0.000262732 0.000431415 16 1 0.001094852 -0.000679098 -0.000952921 17 16 -0.007111201 -0.001743964 0.012637154 18 8 -0.016761450 0.009861502 0.008495099 19 8 -0.001789552 0.001166887 0.000539921 ------------------------------------------------------------------- Cartesian Forces: Max 0.016761450 RMS 0.004801981 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 = 0.000003848 at pt 69 Maximum DWI gradient std dev = 0.009278952 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.06279 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.561036 -1.154402 -0.212029 2 6 0 -1.465048 -1.386011 0.567118 3 6 0 -0.537483 -0.323122 0.882359 4 6 0 -1.965000 1.182613 -0.471033 5 6 0 -2.820331 0.153983 -0.741845 6 1 0 -3.259749 -1.955849 -0.453452 7 1 0 -1.255084 -2.379212 0.961643 8 1 0 -2.140897 2.179548 -0.874919 9 1 0 -3.701897 0.296281 -1.362650 10 6 0 -0.802439 0.984985 0.361192 11 6 0 0.180249 1.986182 0.486161 12 1 0 0.813332 2.066667 1.367363 13 6 0 0.695598 -0.609869 1.501452 14 1 0 0.895617 -1.619213 1.843218 15 1 0 1.180984 0.126225 2.134290 16 1 0 0.111508 2.900883 -0.095073 17 16 0 2.004904 -0.271151 -0.238465 18 8 0 1.648009 1.178928 -0.390116 19 8 0 1.766744 -1.364677 -1.135635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364516 0.000000 3 C 2.446115 1.445506 0.000000 4 C 2.425691 2.815234 2.477239 0.000000 5 C 1.435203 2.433466 2.842017 1.364921 0.000000 6 H 1.090322 2.141781 3.443968 3.395088 2.174315 7 H 2.140836 1.089120 2.179161 3.904246 3.430589 8 H 3.425078 3.905055 3.452871 1.089928 2.140620 9 H 2.174850 3.399648 3.929025 2.144149 1.087569 10 C 2.828113 2.470442 1.432815 1.443331 2.445229 11 C 4.226746 3.753031 2.450509 2.482748 3.724034 12 H 4.925050 4.213359 2.787655 3.446793 4.616343 13 C 3.719973 2.478663 1.409251 3.765962 4.240001 14 H 4.048276 2.693614 2.157980 4.624837 4.861588 15 H 4.598688 3.427006 2.173102 4.219109 4.927823 16 H 4.858138 4.615354 3.430855 2.721339 4.069331 17 S 4.650661 3.732620 2.778971 4.234107 4.870013 18 O 4.815828 4.145641 2.941381 3.613918 4.597857 19 O 4.430231 3.652986 3.235212 4.566870 4.847954 6 7 8 9 10 6 H 0.000000 7 H 2.490063 0.000000 8 H 4.304762 4.993988 0.000000 9 H 2.468648 4.306680 2.494253 0.000000 10 C 3.917974 3.447209 2.178628 3.442790 0.000000 11 C 5.315643 4.619840 2.697711 4.620057 1.408434 12 H 6.007161 4.920243 3.710530 5.565476 2.189321 13 C 4.612817 2.688332 4.633971 5.325613 2.467360 14 H 4.759735 2.445462 5.571290 5.923161 3.444073 15 H 5.545407 3.686019 4.930148 6.008330 2.795587 16 H 5.922976 5.555504 2.490343 4.788816 2.171207 17 S 5.531817 4.063460 4.857846 5.844087 3.133471 18 O 5.823824 4.787020 3.948681 5.508755 2.570364 19 O 5.106906 3.815665 5.281966 5.719821 3.789737 11 12 13 14 15 11 C 0.000000 12 H 1.088020 0.000000 13 C 2.834763 2.682477 0.000000 14 H 3.918192 3.717381 1.084245 0.000000 15 H 2.679037 2.118646 1.085319 1.792403 0.000000 16 H 1.085927 1.824059 3.900696 4.980268 3.716526 17 S 2.991656 3.076348 2.203707 2.716836 2.542974 18 O 1.890461 2.138574 2.772166 3.658342 2.774693 19 O 4.046659 4.352943 2.944710 3.114035 3.641196 16 17 18 19 16 H 0.000000 17 S 3.696933 0.000000 18 O 2.326590 1.501033 0.000000 19 O 4.692290 1.434376 2.653266 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962940 0.8255998 0.6976491 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6248474829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= 0.000067 -0.000058 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126339739007E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-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=7.08D-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=9.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.49D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.53D-07 Max=7.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.94D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.99D-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 -0.001322113 0.001851484 -0.000638989 2 6 0.001199048 0.001671875 0.001640350 3 6 -0.002631833 0.000379938 -0.004358331 4 6 0.002689347 0.000266862 0.002299883 5 6 -0.000316548 -0.001720944 0.001105217 6 1 0.000064165 -0.000006255 0.000007560 7 1 0.000032288 0.000088396 0.000018019 8 1 0.000167224 -0.000038866 0.000106858 9 1 0.000050077 0.000121683 0.000039604 10 6 -0.000882121 -0.005409509 -0.002770180 11 6 0.022663424 -0.010224519 -0.013116266 12 1 -0.001071584 0.000536532 0.000706546 13 6 0.013247311 0.000761003 -0.013439728 14 1 0.000328935 0.000015100 -0.000665851 15 1 -0.000658057 -0.000350779 0.000622765 16 1 0.001401379 -0.000874674 -0.001211908 17 16 -0.009194151 -0.003126047 0.017202245 18 8 -0.023268500 0.014747802 0.011796422 19 8 -0.002498288 0.001310916 0.000655786 ------------------------------------------------------------------- Cartesian Forces: Max 0.023268500 RMS 0.006681291 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001546 at pt 71 Maximum DWI gradient std dev = 0.005930734 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 1.32853 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.562215 -1.152774 -0.212599 2 6 0 -1.464018 -1.384568 0.568567 3 6 0 -0.539840 -0.322841 0.878542 4 6 0 -1.962698 1.182879 -0.468981 5 6 0 -2.820621 0.152441 -0.740870 6 1 0 -3.259081 -1.955997 -0.453429 7 1 0 -1.254790 -2.378347 0.961782 8 1 0 -2.139241 2.179168 -0.873862 9 1 0 -3.701310 0.297527 -1.362302 10 6 0 -0.803252 0.980273 0.358727 11 6 0 0.200063 1.977216 0.474555 12 1 0 0.803176 2.072629 1.376231 13 6 0 0.707054 -0.609244 1.489826 14 1 0 0.898908 -1.619063 1.836504 15 1 0 1.174428 0.123076 2.141242 16 1 0 0.125567 2.892086 -0.107285 17 16 0 2.001983 -0.272259 -0.232869 18 8 0 1.632774 1.188867 -0.382396 19 8 0 1.765098 -1.363897 -1.135231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367474 0.000000 3 C 2.443231 1.441338 0.000000 4 C 2.424959 2.813711 2.471342 0.000000 5 C 1.431583 2.432570 2.837314 1.368121 0.000000 6 H 1.090315 2.143188 3.440293 3.396084 2.172643 7 H 2.142559 1.089031 2.177886 3.902632 3.428664 8 H 3.423159 3.903428 3.448050 1.089812 2.142333 9 H 2.173183 3.400467 3.924427 2.145843 1.087585 10 C 2.823163 2.464369 1.427480 1.438910 2.442170 11 C 4.230745 3.752279 2.449678 2.489732 3.732505 12 H 4.924781 4.212447 2.790997 3.441878 4.615316 13 C 3.725828 2.482619 1.417900 3.765130 4.242719 14 H 4.049151 2.691853 2.160528 4.621139 4.859628 15 H 4.596831 3.421650 2.175308 4.216397 4.926240 16 H 4.857588 4.612302 3.427882 2.722694 4.072727 17 S 4.648400 3.727291 2.774646 4.229879 4.867849 18 O 4.807291 4.137272 2.931804 3.596519 4.586437 19 O 4.429612 3.651102 3.232928 4.563597 4.845990 6 7 8 9 10 6 H 0.000000 7 H 2.489655 0.000000 8 H 4.304695 4.992272 0.000000 9 H 2.469815 4.306637 2.493834 0.000000 10 C 3.913102 3.442076 2.177496 3.439014 0.000000 11 C 5.319492 4.617891 2.707648 4.627754 1.419139 12 H 6.006614 4.921197 3.705683 5.562459 2.192982 13 C 4.617381 2.693953 4.632889 5.328277 2.467180 14 H 4.758802 2.445418 5.568033 5.921798 3.440599 15 H 5.541737 3.680942 4.929378 6.006502 2.797028 16 H 5.922800 5.552094 2.495044 4.790803 2.175983 17 S 5.528328 4.058247 4.854905 5.841903 3.128605 18 O 5.815965 4.782243 3.930691 5.496103 2.554799 19 O 5.104685 3.813960 5.278777 5.717824 3.784635 11 12 13 14 15 11 C 0.000000 12 H 1.088976 0.000000 13 C 2.824463 2.685999 0.000000 14 H 3.908518 3.721506 1.084771 0.000000 15 H 2.676764 2.126929 1.085851 1.789922 0.000000 16 H 1.086773 1.825236 3.892070 4.972609 3.717984 17 S 2.967744 3.086235 2.181302 2.704249 2.545101 18 O 1.846218 2.135893 2.755971 3.653292 2.777541 19 O 4.025393 4.363766 2.929144 3.105899 3.646266 16 17 18 19 16 H 0.000000 17 S 3.681004 0.000000 18 O 2.290920 1.514451 0.000000 19 O 4.675268 1.435983 2.664746 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7026527 0.8281179 0.6989783 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8807276923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= 0.000040 -0.000048 -0.000010 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166904292308E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-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=6.26D-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=8.97D-05 Max=9.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.60D-06 Max=6.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=5.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 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 -0.001785983 0.002347424 -0.000840179 2 6 0.001497890 0.002071096 0.002149960 3 6 -0.003285327 0.000030919 -0.005430383 4 6 0.003290666 0.000461814 0.003046013 5 6 -0.000450734 -0.002278918 0.001433127 6 1 0.000088751 -0.000017836 -0.000001198 7 1 0.000032777 0.000100469 0.000013934 8 1 0.000202200 -0.000047540 0.000127668 9 1 0.000073840 0.000151528 0.000031124 10 6 -0.001126851 -0.006464005 -0.003769838 11 6 0.029024240 -0.013211974 -0.016783609 12 1 -0.001391995 0.000735439 0.000835714 13 6 0.016446205 0.000966288 -0.016721352 14 1 0.000404153 0.000015672 -0.000823471 15 1 -0.000823474 -0.000444219 0.000759282 16 1 0.001650793 -0.001036245 -0.001415720 17 16 -0.011051208 -0.004656379 0.021644881 18 8 -0.029571055 0.019811304 0.014958719 19 8 -0.003224889 0.001465164 0.000785329 ------------------------------------------------------------------- Cartesian Forces: Max 0.029571055 RMS 0.008505007 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 = 0.000003323 at pt 27 Maximum DWI gradient std dev = 0.004618137 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 1.59428 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.563469 -1.151159 -0.213175 2 6 0 -1.463001 -1.383174 0.570062 3 6 0 -0.542091 -0.322915 0.874809 4 6 0 -1.960469 1.183236 -0.466856 5 6 0 -2.820943 0.150857 -0.739870 6 1 0 -3.258366 -1.956201 -0.453474 7 1 0 -1.254585 -2.377594 0.961871 8 1 0 -2.137659 2.178819 -0.872865 9 1 0 -3.700659 0.298760 -1.362088 10 6 0 -0.804018 0.975888 0.356058 11 6 0 0.220010 1.968087 0.462894 12 1 0 0.792502 2.078924 1.383950 13 6 0 0.718231 -0.608632 1.478430 14 1 0 0.902220 -1.618977 1.829813 15 1 0 1.167998 0.119759 2.147574 16 1 0 0.138630 2.883853 -0.118507 17 16 0 1.999194 -0.273520 -0.227298 18 8 0 1.617536 1.199292 -0.374700 19 8 0 1.763417 -1.363168 -1.134832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370518 0.000000 3 C 2.440423 1.437044 0.000000 4 C 2.424327 2.812318 2.465837 0.000000 5 C 1.427916 2.431702 2.832810 1.371408 0.000000 6 H 1.090284 2.144603 3.436584 3.397172 2.170957 7 H 2.144307 1.088955 2.176450 3.901159 3.426727 8 H 3.421295 3.901922 3.443672 1.089690 2.144107 9 H 2.171513 3.401355 3.920043 2.147556 1.087626 10 C 2.818514 2.458705 1.422884 1.434419 2.439204 11 C 4.234917 3.751661 2.449319 2.496981 3.741171 12 H 4.924102 4.211392 2.794493 3.436071 4.613570 13 C 3.731677 2.486528 1.426325 3.764354 4.245401 14 H 4.050142 2.690138 2.162831 4.617583 4.857727 15 H 4.594803 3.416066 2.177222 4.213494 4.924423 16 H 4.857120 4.609432 3.425408 2.723905 4.076080 17 S 4.646326 3.722084 2.770416 4.225927 4.865855 18 O 4.799115 4.129335 2.922734 3.579227 4.575222 19 O 4.429034 3.649224 3.230503 4.560448 4.844029 6 7 8 9 10 6 H 0.000000 7 H 2.489159 0.000000 8 H 4.304679 4.990689 0.000000 9 H 2.471042 4.306615 2.493377 0.000000 10 C 3.908492 3.437422 2.176210 3.435266 0.000000 11 C 5.323426 4.616098 2.717952 4.635607 1.429862 12 H 6.005654 4.922324 3.699870 5.558615 2.195934 13 C 4.621852 2.699642 4.631909 5.330899 2.467320 14 H 4.757898 2.445533 5.564942 5.920509 3.437518 15 H 5.537848 3.675809 4.928504 6.004464 2.798453 16 H 5.922660 5.548972 2.499524 4.792633 2.180396 17 S 5.524899 4.053188 4.852245 5.839826 3.123991 18 O 5.808421 4.778035 3.912689 5.483528 2.539260 19 O 5.102376 3.812291 5.275670 5.715747 3.779637 11 12 13 14 15 11 C 0.000000 12 H 1.090126 0.000000 13 C 2.814076 2.690241 0.000000 14 H 3.898834 3.726299 1.085412 0.000000 15 H 2.674537 2.135988 1.086553 1.787404 0.000000 16 H 1.087785 1.825606 3.883761 4.965329 3.719535 17 S 2.943920 3.096161 2.159322 2.691711 2.546678 18 O 1.801580 2.132436 2.740698 3.648862 2.780169 19 O 4.004010 4.374349 2.913910 3.097776 3.650724 16 17 18 19 16 H 0.000000 17 S 3.666406 0.000000 18 O 2.256223 1.528582 0.000000 19 O 4.659402 1.437547 2.676804 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087605 0.8305777 0.7002285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1325294948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216439424895E-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=8.56D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.80D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.35D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.15D-08 Max=6.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.51D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002197965 0.002714376 -0.000952181 2 6 0.001690948 0.002324319 0.002583588 3 6 -0.003544615 -0.000579108 -0.006246702 4 6 0.003722383 0.000678069 0.003671998 5 6 -0.000565915 -0.002681412 0.001742396 6 1 0.000108147 -0.000029515 -0.000008535 7 1 0.000022569 0.000102319 0.000011812 8 1 0.000227917 -0.000050060 0.000143711 9 1 0.000096802 0.000179320 0.000022543 10 6 -0.001070747 -0.007002520 -0.004804478 11 6 0.034273889 -0.015922429 -0.019937480 12 1 -0.001655783 0.000895827 0.000844240 13 6 0.018877164 0.001079561 -0.019449343 14 1 0.000494884 0.000006983 -0.000987274 15 1 -0.000925500 -0.000531073 0.000801467 16 1 0.001818488 -0.001150537 -0.001549341 17 16 -0.012592107 -0.006029288 0.025594641 18 8 -0.034869424 0.024297006 0.017575285 19 8 -0.003911135 0.001698160 0.000943653 ------------------------------------------------------------------- Cartesian Forces: Max 0.034869424 RMS 0.010045250 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 = 0.000005457 at pt 28 Maximum DWI gradient std dev = 0.003859223 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 1.86004 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.564772 -1.149586 -0.213711 2 6 0 -1.462035 -1.381858 0.571582 3 6 0 -0.544078 -0.323378 0.871169 4 6 0 -1.958328 1.183670 -0.464695 5 6 0 -2.821280 0.149302 -0.738831 6 1 0 -3.257636 -1.956444 -0.453550 7 1 0 -1.254509 -2.376959 0.961951 8 1 0 -2.136138 2.178519 -0.871898 9 1 0 -3.699955 0.300013 -1.361951 10 6 0 -0.804564 0.971901 0.353154 11 6 0 0.239961 1.958724 0.451145 12 1 0 0.781599 2.085314 1.390274 13 6 0 0.729113 -0.608062 1.467127 14 1 0 0.905770 -1.618999 1.822859 15 1 0 1.161925 0.116290 2.153030 16 1 0 0.150878 2.876040 -0.128959 17 16 0 1.996465 -0.274877 -0.221666 18 8 0 1.602285 1.210076 -0.367032 19 8 0 1.761674 -1.362406 -1.134408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373559 0.000000 3 C 2.437783 1.432752 0.000000 4 C 2.423809 2.811070 2.460859 0.000000 5 C 1.424310 2.430881 2.828635 1.374683 0.000000 6 H 1.090231 2.145979 3.432955 3.398330 2.169322 7 H 2.146023 1.088890 2.174891 3.899841 3.424825 8 H 3.419535 3.900556 3.439829 1.089567 2.145891 9 H 2.169892 3.402283 3.915993 2.149229 1.087687 10 C 2.814316 2.453602 1.419133 1.429997 2.436440 11 C 4.239122 3.751105 2.449312 2.504385 3.749833 12 H 4.922961 4.210158 2.797979 3.429441 4.611070 13 C 3.737398 2.490360 1.434304 3.763586 4.247958 14 H 4.051250 2.688574 2.164811 4.614208 4.855929 15 H 4.592622 3.410365 2.178743 4.210435 4.922385 16 H 4.856707 4.606728 3.423375 2.724992 4.079309 17 S 4.644358 3.716970 2.766043 4.222180 4.863954 18 O 4.791229 4.121793 2.914017 3.562050 4.564143 19 O 4.428444 3.647339 3.227756 4.557349 4.842025 6 7 8 9 10 6 H 0.000000 7 H 2.488573 0.000000 8 H 4.304729 4.989254 0.000000 9 H 2.472334 4.306612 2.492882 0.000000 10 C 3.904297 3.433358 2.174803 3.431663 0.000000 11 C 5.327307 4.614381 2.728479 4.643445 1.440297 12 H 6.004241 4.923523 3.693142 5.553951 2.198004 13 C 4.626155 2.705357 4.630955 5.333379 2.467668 14 H 4.757085 2.445910 5.562020 5.919318 3.434827 15 H 5.533806 3.670710 4.927494 6.002227 2.799768 16 H 5.922519 5.546098 2.503784 4.794278 2.184273 17 S 5.521505 4.048275 4.849779 5.837803 3.119396 18 O 5.801135 4.774337 3.894687 5.470999 2.523553 19 O 5.099993 3.810695 5.272571 5.713564 3.774574 11 12 13 14 15 11 C 0.000000 12 H 1.091494 0.000000 13 C 2.803548 2.694984 0.000000 14 H 3.889087 3.731552 1.086161 0.000000 15 H 2.672264 2.145577 1.087417 1.784896 0.000000 16 H 1.089002 1.825138 3.875670 4.958310 3.721010 17 S 2.920094 3.105599 2.137571 2.678873 2.547282 18 O 1.756649 2.127837 2.726205 3.644779 2.782264 19 O 3.982398 4.384215 2.898827 3.089310 3.654242 16 17 18 19 16 H 0.000000 17 S 3.652816 0.000000 18 O 2.222319 1.543241 0.000000 19 O 4.644354 1.439078 2.689225 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7147316 0.8330156 0.7014253 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3861718348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= 0.000019 -0.000039 -0.000043 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.272896017926E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=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=5.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-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=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.04D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.22D-09 Max=7.31D-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 -0.002505478 0.002906048 -0.000939334 2 6 0.001739599 0.002393926 0.002889430 3 6 -0.003331331 -0.001346773 -0.006768464 4 6 0.003942276 0.000880333 0.004102843 5 6 -0.000644213 -0.002850209 0.002013583 6 1 0.000118572 -0.000038756 -0.000011847 7 1 0.000001158 0.000094273 0.000014513 8 1 0.000242246 -0.000045392 0.000156535 9 1 0.000115568 0.000203897 0.000017956 10 6 -0.000639370 -0.007018613 -0.005777245 11 6 0.037759040 -0.018062832 -0.022245370 12 1 -0.001822544 0.000990520 0.000730158 13 6 0.020348454 0.001075010 -0.021468083 14 1 0.000598618 -0.000011768 -0.001149977 15 1 -0.000948056 -0.000602145 0.000743207 16 1 0.001889347 -0.001209972 -0.001609825 17 16 -0.013787812 -0.007036325 0.028828991 18 8 -0.038557854 0.027626596 0.019335046 19 8 -0.004518221 0.002052180 0.001137881 ------------------------------------------------------------------- Cartesian Forces: Max 0.038557854 RMS 0.011144767 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 = 0.000006608 at pt 28 Maximum DWI gradient std dev = 0.003241176 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 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 -2.566111 -1.148072 -0.214169 2 6 0 -1.461148 -1.380646 0.573115 3 6 0 -0.545698 -0.324226 0.867590 4 6 0 -1.956277 1.184169 -0.462520 5 6 0 -2.821622 0.147835 -0.737738 6 1 0 -3.256924 -1.956708 -0.453623 7 1 0 -1.254597 -2.376443 0.962063 8 1 0 -2.134668 2.178288 -0.870923 9 1 0 -3.699212 0.301316 -1.361836 10 6 0 -0.804760 0.968308 0.349983 11 6 0 0.259782 1.949111 0.439298 12 1 0 0.770699 2.091619 1.395066 13 6 0 0.739736 -0.607564 1.455773 14 1 0 0.909727 -1.619166 1.815422 15 1 0 1.156365 0.112665 2.157451 16 1 0 0.162389 2.868570 -0.138812 17 16 0 1.993730 -0.276290 -0.215883 18 8 0 1.587050 1.221110 -0.359418 19 8 0 1.759839 -1.361536 -1.133931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376536 0.000000 3 C 2.435363 1.428561 0.000000 4 C 2.423411 2.809977 2.456458 0.000000 5 C 1.420839 2.430119 2.824846 1.377881 0.000000 6 H 1.090162 2.147289 3.429483 3.399540 2.167789 7 H 2.147670 1.088833 2.173260 3.898686 3.422992 8 H 3.417914 3.899344 3.436544 1.089444 2.147647 9 H 2.168359 3.403228 3.912326 2.150818 1.087758 10 C 2.810638 2.449125 1.416218 1.425745 2.433937 11 C 4.243257 3.750572 2.449550 2.511838 3.758333 12 H 4.921335 4.208725 2.801328 3.422059 4.607811 13 C 3.742924 2.494120 1.441728 3.762797 4.250340 14 H 4.052484 2.687242 2.166453 4.611040 4.854265 15 H 4.590301 3.404625 2.179824 4.207245 4.920136 16 H 4.856316 4.604188 3.421722 2.725938 4.082332 17 S 4.642430 3.711913 2.761323 4.218569 4.862081 18 O 4.783604 4.114640 2.905551 3.545019 4.553178 19 O 4.427795 3.645425 3.224530 4.554220 4.839933 6 7 8 9 10 6 H 0.000000 7 H 2.487902 0.000000 8 H 4.304857 4.987980 0.000000 9 H 2.473690 4.306628 2.492351 0.000000 10 C 3.900591 3.429921 2.173320 3.428273 0.000000 11 C 5.331037 4.612705 2.739086 4.651123 1.450242 12 H 6.002363 4.924724 3.685563 5.548495 2.199113 13 C 4.630257 2.711098 4.629977 5.335658 2.468119 14 H 4.756415 2.446629 5.559267 5.918238 3.432492 15 H 5.529660 3.665699 4.926332 5.999799 2.800906 16 H 5.922341 5.543460 2.507777 4.795679 2.187532 17 S 5.518124 4.043492 4.847443 5.835788 3.114606 18 O 5.794090 4.771128 3.876727 5.458518 2.507571 19 O 5.097544 3.809206 5.269413 5.711239 3.769262 11 12 13 14 15 11 C 0.000000 12 H 1.093086 0.000000 13 C 2.792877 2.700043 0.000000 14 H 3.879272 3.737106 1.087007 0.000000 15 H 2.669915 2.155512 1.088421 1.782429 0.000000 16 H 1.090460 1.823862 3.867756 4.951497 3.722342 17 S 2.896247 3.114154 2.115816 2.665441 2.546602 18 O 1.711600 2.121892 2.712362 3.640861 2.783662 19 O 3.960505 4.393006 2.883687 3.080219 3.656589 16 17 18 19 16 H 0.000000 17 S 3.640041 0.000000 18 O 2.189167 1.558268 0.000000 19 O 4.629893 1.440582 2.701811 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206697 0.8354623 0.7025882 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6463178910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.333600733122E-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=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-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=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.70D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.50D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002687964 0.002923362 -0.000797324 2 6 0.001645840 0.002283308 0.003050680 3 6 -0.002700945 -0.002137437 -0.007041558 4 6 0.003960648 0.001043215 0.004314904 5 6 -0.000680325 -0.002772140 0.002239759 6 1 0.000117983 -0.000043426 -0.000009493 7 1 -0.000029740 0.000078574 0.000023757 8 1 0.000244970 -0.000034166 0.000168337 9 1 0.000127815 0.000224443 0.000020331 10 6 0.000118638 -0.006649095 -0.006614407 11 6 0.039127128 -0.019364922 -0.023494989 12 1 -0.001877070 0.001011878 0.000523912 13 6 0.020881113 0.000942864 -0.022743336 14 1 0.000706326 -0.000039870 -0.001300334 15 1 -0.000894990 -0.000653277 0.000603727 16 1 0.001856886 -0.001210373 -0.001602248 17 16 -0.014629572 -0.007600201 0.031258364 18 8 -0.040256601 0.029460978 0.020034259 19 8 -0.005030142 0.002536285 0.001365659 ------------------------------------------------------------------- Cartesian Forces: Max 0.040256601 RMS 0.011722212 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 = 0.000007103 at pt 19 Maximum DWI gradient std dev = 0.002857509 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 2.39156 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.567482 -1.146621 -0.214516 2 6 0 -1.460358 -1.379554 0.574661 3 6 0 -0.546876 -0.325446 0.864003 4 6 0 -1.954306 1.184725 -0.460340 5 6 0 -2.821965 0.146496 -0.736566 6 1 0 -3.256263 -1.956974 -0.453661 7 1 0 -1.254887 -2.376048 0.962251 8 1 0 -2.133242 2.178143 -0.869893 9 1 0 -3.698438 0.302702 -1.361686 10 6 0 -0.804507 0.965052 0.346501 11 6 0 0.279317 1.939294 0.427365 12 1 0 0.759966 2.097718 1.398274 13 6 0 0.750185 -0.607171 1.444201 14 1 0 0.914231 -1.619525 1.807302 15 1 0 1.151421 0.108852 2.160748 16 1 0 0.173156 2.861416 -0.148207 17 16 0 1.990929 -0.277738 -0.209842 18 8 0 1.571898 1.232299 -0.351918 19 8 0 1.757867 -1.360478 -1.133374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379413 0.000000 3 C 2.433183 1.424539 0.000000 4 C 2.423136 2.809046 2.452623 0.000000 5 C 1.417550 2.429427 2.821450 1.380961 0.000000 6 H 1.090083 2.148518 3.426207 3.400795 2.166387 7 H 2.149227 1.088782 2.171613 3.897699 3.421248 8 H 3.416451 3.898296 3.433790 1.089326 2.149350 9 H 2.166933 3.404178 3.909042 2.152298 1.087834 10 C 2.807487 2.445276 1.414060 1.421720 2.431708 11 C 4.247252 3.750056 2.449958 2.519220 3.766538 12 H 4.919221 4.207089 2.804462 3.413982 4.603807 13 C 3.748234 2.497834 1.448573 3.761972 4.252530 14 H 4.053852 2.686199 2.167784 4.608094 4.852757 15 H 4.587846 3.398885 2.180453 4.203944 4.917687 16 H 4.855909 4.601818 3.420395 2.726686 4.085059 17 S 4.640483 3.706862 2.756061 4.215024 4.860181 18 O 4.776254 4.107907 2.897281 3.528191 4.542351 19 O 4.427039 3.643449 3.220660 4.550963 4.837694 6 7 8 9 10 6 H 0.000000 7 H 2.487154 0.000000 8 H 4.305069 4.986874 0.000000 9 H 2.475109 4.306661 2.491782 0.000000 10 C 3.897384 3.427089 2.171806 3.425121 0.000000 11 C 5.334551 4.611080 2.749613 4.658506 1.459576 12 H 6.000023 4.925884 3.677187 5.542277 2.199257 13 C 4.634163 2.716895 4.628947 5.337707 2.468581 14 H 4.755927 2.447757 5.556685 5.917277 3.430457 15 H 5.525436 3.660798 4.925014 5.997188 2.801825 16 H 5.922086 5.541070 2.511408 4.796748 2.190150 17 S 5.514735 4.038815 4.845184 5.833743 3.109422 18 O 5.787309 4.768430 3.858884 5.446120 2.491287 19 O 5.095028 3.807849 5.266118 5.708727 3.763493 11 12 13 14 15 11 C 0.000000 12 H 1.094891 0.000000 13 C 2.782113 2.705296 0.000000 14 H 3.869436 3.742860 1.087941 0.000000 15 H 2.667527 2.165685 1.089550 1.780020 0.000000 16 H 1.092182 1.821862 3.860028 4.944900 3.723558 17 S 2.872435 3.121554 2.093759 2.651139 2.544390 18 O 1.666700 2.114558 2.699056 3.636984 2.784317 19 O 3.938338 4.400474 2.868237 3.070244 3.657587 16 17 18 19 16 H 0.000000 17 S 3.628000 0.000000 18 O 2.156849 1.573526 0.000000 19 O 4.615869 1.442066 2.714360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266722 0.8379460 0.7037314 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9165998051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= 0.000022 -0.000042 -0.000099 Rot= 1.000000 0.000006 0.000012 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.395603983866E-01 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-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=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-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=6.16D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.43D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.25D-08 Max=3.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.73D-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 -0.002747579 0.002795212 -0.000540632 2 6 0.001436546 0.002020487 0.003072737 3 6 -0.001772462 -0.002839907 -0.007144660 4 6 0.003813672 0.001150573 0.004317144 5 6 -0.000677123 -0.002476398 0.002422063 6 1 0.000105620 -0.000041938 -0.000000476 7 1 -0.000067178 0.000058056 0.000040403 8 1 0.000236934 -0.000017832 0.000181188 9 1 0.000131992 0.000240433 0.000031444 10 6 0.001079153 -0.006073126 -0.007269653 11 6 0.038226955 -0.019591368 -0.023555855 12 1 -0.001824624 0.000966998 0.000270959 13 6 0.020597832 0.000684453 -0.023299185 14 1 0.000806138 -0.000076531 -0.001426483 15 1 -0.000781706 -0.000684870 0.000412568 16 1 0.001721280 -0.001149650 -0.001534809 17 16 -0.015093621 -0.007739797 0.032863824 18 8 -0.039744287 0.029640288 0.019542732 19 8 -0.005447542 0.003134916 0.001616689 ------------------------------------------------------------------- Cartesian Forces: Max 0.039744287 RMS 0.011745843 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= -0.0023644563 Current lowest Hessian eigenvalue = 0.0002734858 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007316 at pt 19 Maximum DWI gradient std dev = 0.002619991 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 2.65731 # 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 -2.568892 -1.145227 -0.214714 2 6 0 -1.459678 -1.378599 0.576227 3 6 0 -0.547551 -0.327033 0.860295 4 6 0 -1.952393 1.185334 -0.458149 5 6 0 -2.822306 0.145320 -0.735277 6 1 0 -3.255694 -1.957213 -0.453620 7 1 0 -1.255426 -2.375774 0.962571 8 1 0 -2.131853 2.178104 -0.868746 9 1 0 -3.697649 0.304212 -1.361437 10 6 0 -0.803724 0.962036 0.342635 11 6 0 0.298359 1.929388 0.415382 12 1 0 0.749485 2.103548 1.399917 13 6 0 0.760597 -0.606929 1.432191 14 1 0 0.919423 -1.620141 1.798270 15 1 0 1.147165 0.104776 2.162860 16 1 0 0.183095 2.854599 -0.157272 17 16 0 1.987999 -0.279219 -0.203397 18 8 0 1.556954 1.243550 -0.344633 19 8 0 1.755694 -1.359140 -1.132701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382174 0.000000 3 C 2.431236 1.420726 0.000000 4 C 2.422983 2.808283 2.449313 0.000000 5 C 1.414467 2.428812 2.818418 1.383900 0.000000 6 H 1.089997 2.149663 3.423142 3.402090 2.165133 7 H 2.150684 1.088733 2.169997 3.896884 3.419608 8 H 3.415156 3.897422 3.431517 1.089214 2.150988 9 H 2.165626 3.405129 3.906108 2.153653 1.087909 10 C 2.804819 2.442009 1.412549 1.417942 2.429731 11 C 4.251047 3.749578 2.450499 2.526372 3.774316 12 H 4.916625 4.205260 2.807350 3.405242 4.599065 13 C 3.753339 2.501553 1.454873 3.761104 4.254525 14 H 4.055366 2.685490 2.168856 4.605372 4.851418 15 H 4.585242 3.393145 2.180641 4.200542 4.915033 16 H 4.855444 4.599639 3.419366 2.727137 4.087385 17 S 4.638464 3.701746 2.750043 4.211473 4.858205 18 O 4.769250 4.101672 2.889208 3.511665 4.531736 19 O 4.426117 3.641350 3.215932 4.547448 4.835228 6 7 8 9 10 6 H 0.000000 7 H 2.486335 0.000000 8 H 4.305368 4.985946 0.000000 9 H 2.476590 4.306714 2.491171 0.000000 10 C 3.894636 3.424811 2.170298 3.422191 0.000000 11 C 5.337801 4.609564 2.759850 4.665443 1.468212 12 H 5.997235 4.926993 3.668037 5.535312 2.198489 13 C 4.637902 2.722812 4.627848 5.339521 2.468983 14 H 4.755652 2.449356 5.554271 5.916437 3.428665 15 H 5.521135 3.655990 4.923544 5.994386 2.802513 16 H 5.921707 5.538970 2.514522 4.797359 2.192148 17 S 5.511314 4.034207 4.842964 5.831640 3.103639 18 O 5.780860 4.766316 3.841274 5.433884 2.474750 19 O 5.092431 3.806646 5.262585 5.705963 3.757006 11 12 13 14 15 11 C 0.000000 12 H 1.096885 0.000000 13 C 2.771365 2.710691 0.000000 14 H 3.859696 3.748789 1.088962 0.000000 15 H 2.665213 2.176079 1.090796 1.777675 0.000000 16 H 1.094182 1.819262 3.852541 4.938585 3.724778 17 S 2.848809 3.127637 2.071004 2.635640 2.540399 18 O 1.622362 2.105958 2.686179 3.633071 2.784287 19 O 3.915968 4.406452 2.852141 3.059095 3.657059 16 17 18 19 16 H 0.000000 17 S 3.616714 0.000000 18 O 2.125576 1.588890 0.000000 19 O 4.602187 1.443538 2.726636 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7328403 0.8404960 0.7048646 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1999420200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.455878890738E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-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=9.32D-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=4.07D-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=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.82D-07 Max=5.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.62D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.81D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002697147 0.002559397 -0.000190050 2 6 0.001147668 0.001641574 0.002968804 3 6 -0.000671975 -0.003386447 -0.007151843 4 6 0.003538977 0.001191572 0.004129443 5 6 -0.000642549 -0.002010181 0.002563718 6 1 0.000081285 -0.000033080 0.000016167 7 1 -0.000107848 0.000035572 0.000064643 8 1 0.000219160 0.000002038 0.000196689 9 1 0.000126897 0.000251360 0.000052361 10 6 0.002090585 -0.005444523 -0.007713583 11 6 0.035019079 -0.018545464 -0.022347235 12 1 -0.001682387 0.000871074 0.000018458 13 6 0.019630281 0.000306298 -0.023163709 14 1 0.000885483 -0.000120963 -0.001517560 15 1 -0.000627548 -0.000700156 0.000199699 16 1 0.001487843 -0.001027740 -0.001416005 17 16 -0.015121695 -0.007521447 0.033638404 18 8 -0.036896261 0.028113038 0.017777594 19 8 -0.005779849 0.003818077 0.001874006 ------------------------------------------------------------------- Cartesian Forces: Max 0.036896261 RMS 0.011212492 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 = 0.000007440 at pt 29 Maximum DWI gradient std dev = 0.002561484 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.92305 # 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 -2.570365 -1.143871 -0.214709 2 6 0 -1.459118 -1.377800 0.577833 3 6 0 -0.547636 -0.329015 0.856289 4 6 0 -1.950506 1.185996 -0.455930 5 6 0 -2.822650 0.144345 -0.733812 6 1 0 -3.255279 -1.957384 -0.453433 7 1 0 -1.256281 -2.375626 0.963106 8 1 0 -2.130494 2.178201 -0.867385 9 1 0 -3.696864 0.305903 -1.360993 10 6 0 -0.802322 0.959119 0.338259 11 6 0 0.316585 1.919608 0.403425 12 1 0 0.739264 2.109107 1.400056 13 6 0 0.771171 -0.606908 1.419436 14 1 0 0.925479 -1.621124 1.788007 15 1 0 1.143657 0.100288 2.163722 16 1 0 0.192016 2.848195 -0.166138 17 16 0 1.984869 -0.280746 -0.196336 18 8 0 1.542436 1.254757 -0.337743 19 8 0 1.753215 -1.357392 -1.131866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384817 0.000000 3 C 2.429498 1.417141 0.000000 4 C 2.422951 2.807700 2.446472 0.000000 5 C 1.411600 2.428283 2.815702 1.386683 0.000000 6 H 1.089908 2.150726 3.420276 3.403421 2.164034 7 H 2.152042 1.088685 2.168457 3.896250 3.418083 8 H 3.414035 3.896735 3.429668 1.089110 2.152555 9 H 2.164442 3.406084 3.903472 2.154871 1.087983 10 C 2.802556 2.439256 1.411564 1.414403 2.427945 11 C 4.254582 3.749192 2.451177 2.533057 3.781489 12 H 4.913551 4.203268 2.810024 3.395833 4.593573 13 C 3.758274 2.505346 1.460689 3.760191 4.256337 14 H 4.057040 2.685150 2.169726 4.602877 4.850250 15 H 4.582448 3.387363 2.180402 4.197045 4.912152 16 H 4.854864 4.597692 3.418641 2.727139 4.089165 17 S 4.636322 3.696473 2.742978 4.207838 4.856112 18 O 4.762740 4.096092 2.881397 3.495618 4.521489 19 O 4.424942 3.639034 3.210020 4.543485 4.832411 6 7 8 9 10 6 H 0.000000 7 H 2.485458 0.000000 8 H 4.305759 4.985206 0.000000 9 H 2.478130 4.306794 2.490515 0.000000 10 C 3.892270 3.423016 2.168819 3.419433 0.000000 11 C 5.340738 4.608274 2.769480 4.671722 1.476055 12 H 5.994009 4.928079 3.658083 5.527582 2.196901 13 C 4.641522 2.728949 4.626666 5.341100 2.469265 14 H 4.755614 2.451492 5.552022 5.915716 3.427058 15 H 5.516716 3.651210 4.921930 5.991372 2.802988 16 H 5.921146 5.537243 2.516882 4.797324 2.193566 17 S 5.507846 4.029626 4.840758 5.829466 3.097014 18 O 5.774886 4.764946 3.824092 5.421958 2.458103 19 O 5.089722 3.805624 5.258665 5.702842 3.749435 11 12 13 14 15 11 C 0.000000 12 H 1.099018 0.000000 13 C 2.760835 2.716272 0.000000 14 H 3.850273 3.754972 1.090087 0.000000 15 H 2.663197 2.186795 1.092170 1.775394 0.000000 16 H 1.096446 1.816230 3.845413 4.932694 3.726239 17 S 2.825676 3.132315 2.046989 2.618499 2.534304 18 O 1.579262 2.096412 2.673636 3.629070 2.783730 19 O 3.893552 4.410820 2.834921 3.046368 3.654763 16 17 18 19 16 H 0.000000 17 S 3.606315 0.000000 18 O 2.095740 1.604217 0.000000 19 O 4.588783 1.445007 2.738317 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392916 0.8431471 0.7059928 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4986802624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= 0.000029 -0.000049 -0.000164 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511459029250E-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=8.73D-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=3.69D-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=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-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=5.36D-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 -0.002552485 0.002252318 0.000234241 2 6 0.000815769 0.001181205 0.002749605 3 6 0.000489926 -0.003748185 -0.007116319 4 6 0.003161514 0.001156677 0.003768298 5 6 -0.000588584 -0.001425588 0.002665402 6 1 0.000044702 -0.000015882 0.000041967 7 1 -0.000148367 0.000013620 0.000096144 8 1 0.000192254 0.000023946 0.000215770 9 1 0.000111003 0.000256379 0.000083854 10 6 0.003000002 -0.004864706 -0.007919126 11 6 0.029570968 -0.016103859 -0.019846568 12 1 -0.001472456 0.000742676 -0.000192459 13 6 0.018068069 -0.000184225 -0.022329306 14 1 0.000931151 -0.000172826 -0.001562841 15 1 -0.000452346 -0.000703778 -0.000007819 16 1 0.001167439 -0.000848035 -0.001253343 17 16 -0.014608820 -0.007021598 0.033541900 18 8 -0.031690911 0.024915823 0.014717529 19 8 -0.006038828 0.004546036 0.002113071 ------------------------------------------------------------------- Cartesian Forces: Max 0.033541900 RMS 0.010148968 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 = 0.000007438 at pt 29 Maximum DWI gradient std dev = 0.002791982 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 3.18875 # 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 -2.571944 -1.142522 -0.214410 2 6 0 -1.458693 -1.377197 0.579505 3 6 0 -0.546983 -0.331479 0.851702 4 6 0 -1.948610 1.186708 -0.453663 5 6 0 -2.823010 0.143624 -0.732071 6 1 0 -3.255133 -1.957411 -0.452974 7 1 0 -1.257566 -2.375616 0.963990 8 1 0 -2.129168 2.178483 -0.865654 9 1 0 -3.696134 0.307864 -1.360195 10 6 0 -0.800184 0.956114 0.333169 11 6 0 0.333432 1.910349 0.391646 12 1 0 0.729242 2.114463 1.398770 13 6 0 0.782170 -0.607237 1.405508 14 1 0 0.932635 -1.622676 1.776032 15 1 0 1.140977 0.095116 2.163221 16 1 0 0.199563 2.842370 -0.174940 17 16 0 1.981466 -0.282357 -0.188332 18 8 0 1.528752 1.265759 -0.331573 19 8 0 1.750244 -1.355021 -1.130799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387335 0.000000 3 C 2.427931 1.413800 0.000000 4 C 2.423035 2.807322 2.444059 0.000000 5 C 1.408964 2.427856 2.813246 1.389284 0.000000 6 H 1.089819 2.151710 3.417588 3.404774 2.163094 7 H 2.153308 1.088633 2.167033 3.895822 3.416695 8 H 3.413098 3.896264 3.428196 1.089016 2.154045 9 H 2.163388 3.407053 3.901077 2.155924 1.088054 10 C 2.800579 2.436935 1.410986 1.411084 2.426252 11 C 4.257761 3.748994 2.452055 2.538882 3.787767 12 H 4.910003 4.201183 2.812591 3.385724 4.587285 13 C 3.763076 2.509300 1.466081 3.759244 4.257976 14 H 4.058876 2.685216 2.170448 4.600624 4.849254 15 H 4.579373 3.381442 2.179742 4.193471 4.908998 16 H 4.854088 4.596057 3.418281 2.726454 4.090180 17 S 4.634016 3.690927 2.734436 4.204051 4.853875 18 O 4.757021 4.091467 2.874019 3.480403 4.511920 19 O 4.423374 3.636332 3.202375 4.538769 4.829035 6 7 8 9 10 6 H 0.000000 7 H 2.484543 0.000000 8 H 4.306242 4.984687 0.000000 9 H 2.479718 4.306915 2.489813 0.000000 10 C 3.890170 3.421631 2.167385 3.416758 0.000000 11 C 5.343290 4.607423 2.777967 4.676998 1.482926 12 H 5.990355 4.929224 3.647221 5.519026 2.194635 13 C 4.645077 2.735439 4.625397 5.342446 2.469377 14 H 4.755829 2.454243 5.549950 5.915100 3.425591 15 H 5.512089 3.646324 4.920198 5.988102 2.803304 16 H 5.920314 5.536042 2.518099 4.796354 2.194455 17 S 5.504344 4.025035 4.838575 5.827244 3.089231 18 O 5.769672 4.764626 3.807715 5.410644 2.441660 19 O 5.086858 3.804823 5.254122 5.699197 3.740218 11 12 13 14 15 11 C 0.000000 12 H 1.101193 0.000000 13 C 2.750912 2.722223 0.000000 14 H 3.841592 3.761635 1.091349 0.000000 15 H 2.661893 2.198106 1.093696 1.773170 0.000000 16 H 1.098911 1.813001 3.838884 4.927506 3.728359 17 S 2.803631 3.135555 2.020936 2.599082 2.525611 18 O 1.538614 2.086529 2.661381 3.624970 2.782942 19 O 3.871413 4.413444 2.815884 3.031467 3.650298 16 17 18 19 16 H 0.000000 17 S 3.597120 0.000000 18 O 2.068086 1.619300 0.000000 19 O 4.575628 1.446484 2.748874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461705 0.8459402 0.7071126 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8139491089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= 0.000028 -0.000053 -0.000198 Rot= 1.000000 -0.000002 -0.000009 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559673679749E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-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=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.32D-07 Max=4.91D-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=7.59D-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 -0.002330831 0.001906066 0.000713175 2 6 0.000477774 0.000670474 0.002417689 3 6 0.001611619 -0.003920547 -0.007065274 4 6 0.002689557 0.001036117 0.003241473 5 6 -0.000534186 -0.000779743 0.002721367 6 1 -0.000004862 0.000010371 0.000079610 7 1 -0.000184993 -0.000005709 0.000133592 8 1 0.000156044 0.000046272 0.000238087 9 1 0.000081805 0.000253798 0.000126561 10 6 0.003661143 -0.004377475 -0.007847815 11 6 0.022189756 -0.012311580 -0.016169445 12 1 -0.001217589 0.000601672 -0.000331282 13 6 0.015937083 -0.000781470 -0.020719418 14 1 0.000927440 -0.000232384 -0.001549143 15 1 -0.000276922 -0.000700579 -0.000183382 16 1 0.000781268 -0.000621281 -0.001054390 17 16 -0.013390080 -0.006299641 0.032459616 18 8 -0.024341263 0.020240051 0.010492226 19 8 -0.006232761 0.005265587 0.002296752 ------------------------------------------------------------------- Cartesian Forces: Max 0.032459616 RMS 0.008644503 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 = 0.000007034 at pt 29 Maximum DWI gradient std dev = 0.003428681 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 3.45431 # 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 -2.573696 -1.141137 -0.213639 2 6 0 -1.458428 -1.376870 0.581258 3 6 0 -0.545328 -0.334596 0.846076 4 6 0 -1.946685 1.187453 -0.451349 5 6 0 -2.823422 0.143251 -0.729894 6 1 0 -3.255492 -1.957148 -0.451969 7 1 0 -1.259466 -2.375770 0.965458 8 1 0 -2.127921 2.179035 -0.863293 9 1 0 -3.695593 0.310219 -1.358745 10 6 0 -0.797147 0.952761 0.327058 11 6 0 0.347861 1.902345 0.380363 12 1 0 0.719342 2.119756 1.396150 13 6 0 0.793842 -0.608163 1.389916 14 1 0 0.941134 -1.625177 1.761680 15 1 0 1.139234 0.088772 2.161218 16 1 0 0.205061 2.837451 -0.183792 17 16 0 1.977754 -0.284103 -0.178922 18 8 0 1.516707 1.276238 -0.326716 19 8 0 1.746470 -1.351678 -1.129400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389696 0.000000 3 C 2.426476 1.410750 0.000000 4 C 2.423217 2.807209 2.442078 0.000000 5 C 1.406604 2.427570 2.811003 1.391623 0.000000 6 H 1.089734 2.152607 3.415053 3.406096 2.162314 7 H 2.154482 1.088576 2.165788 3.895660 3.415501 8 H 3.412375 3.896076 3.427081 1.088935 2.155443 9 H 2.162487 3.408047 3.898870 2.156753 1.088123 10 C 2.798730 2.434972 1.410703 1.407989 2.424509 11 C 4.260412 3.749171 2.453279 2.543178 3.792640 12 H 4.906011 4.199181 2.815282 3.374928 4.580155 13 C 3.767726 2.513475 1.471046 3.758321 4.259439 14 H 4.060815 2.685694 2.171059 4.598683 4.848419 15 H 4.575858 3.375238 2.178667 4.189929 4.905522 16 H 4.852993 4.594888 3.418420 2.724718 4.090067 17 S 4.631567 3.685019 2.723805 4.200109 4.851546 18 O 4.752671 4.088377 2.867440 3.466771 4.503658 19 O 4.421174 3.632954 3.192068 4.532806 4.824762 6 7 8 9 10 6 H 0.000000 7 H 2.483639 0.000000 8 H 4.306810 4.984455 0.000000 9 H 2.481307 4.307106 2.489084 0.000000 10 C 3.888176 3.420587 2.166019 3.414056 0.000000 11 C 5.345335 4.607396 2.784373 4.680692 1.488487 12 H 5.986317 4.930612 3.635313 5.509584 2.191934 13 C 4.648591 2.742384 4.624081 5.343555 2.469291 14 H 4.756271 2.457642 5.548118 5.914562 3.424256 15 H 5.507100 3.641095 4.918452 5.984540 2.803604 16 H 5.919081 5.535638 2.517545 4.794008 2.194868 17 S 5.500954 4.020482 4.836526 5.825124 3.079924 18 O 5.765792 4.765922 3.792923 5.400587 2.426103 19 O 5.083810 3.804319 5.248585 5.694782 3.728498 11 12 13 14 15 11 C 0.000000 12 H 1.103218 0.000000 13 C 2.742398 2.728944 0.000000 14 H 3.834504 3.769261 1.092804 0.000000 15 H 2.662097 2.210551 1.095410 1.771015 0.000000 16 H 1.101402 1.809914 3.833468 4.923588 3.731888 17 S 2.783865 3.137354 1.991963 2.576625 2.513645 18 O 1.502721 2.077397 2.649590 3.620896 2.782512 19 O 3.850214 4.414096 2.794149 3.013588 3.643048 16 17 18 19 16 H 0.000000 17 S 3.589787 0.000000 18 O 2.044072 1.633729 0.000000 19 O 4.562775 1.447970 2.757360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7536232 0.8489045 0.7081978 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1425292335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= 0.000016 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.598683632262E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-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=8.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.90D-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 -0.002058351 0.001551518 0.001219954 2 6 0.000177750 0.000143920 0.001967178 3 6 0.002566892 -0.003908018 -0.006991072 4 6 0.002123436 0.000823691 0.002556718 5 6 -0.000512629 -0.000149943 0.002716328 6 1 -0.000068153 0.000045265 0.000133086 7 1 -0.000212561 -0.000020630 0.000172733 8 1 0.000110083 0.000066165 0.000260443 9 1 0.000035622 0.000240560 0.000180298 10 6 0.003940656 -0.003964791 -0.007446694 11 6 0.013780181 -0.007612494 -0.011773624 12 1 -0.000940785 0.000468954 -0.000384313 13 6 0.013209998 -0.001475961 -0.018169686 14 1 0.000853845 -0.000299728 -0.001457965 15 1 -0.000128159 -0.000694970 -0.000295397 16 1 0.000374244 -0.000375056 -0.000832561 17 16 -0.011240932 -0.005373679 0.030171934 18 8 -0.015653175 0.014639327 0.005607868 19 8 -0.006357959 0.005895869 0.002364774 ------------------------------------------------------------------- Cartesian Forces: Max 0.030171934 RMS 0.006914685 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 = 0.000005844 at pt 33 Maximum DWI gradient std dev = 0.004446223 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26519 NET REACTION COORDINATE UP TO THIS POINT = 3.71950 # 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 -2.575715 -1.139677 -0.212100 2 6 0 -1.458355 -1.376983 0.583024 3 6 0 -0.542307 -0.338592 0.838790 4 6 0 -1.944794 1.188166 -0.449095 5 6 0 -2.823986 0.143363 -0.727077 6 1 0 -3.256839 -1.956324 -0.449851 7 1 0 -1.262215 -2.376133 0.967837 8 1 0 -2.126911 2.179969 -0.859955 9 1 0 -3.695585 0.313067 -1.356104 10 6 0 -0.793088 0.948789 0.319628 11 6 0 0.358236 1.896777 0.370121 12 1 0 0.709675 2.125183 1.392294 13 6 0 0.806040 -0.610152 1.372625 14 1 0 0.950836 -1.629291 1.744497 15 1 0 1.138435 0.080518 2.157820 16 1 0 0.207472 2.833977 -0.192693 17 16 0 1.973933 -0.285990 -0.167710 18 8 0 1.507690 1.285593 -0.324094 19 8 0 1.741433 -1.346853 -1.127582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391771 0.000000 3 C 2.425047 1.408125 0.000000 4 C 2.423444 2.807469 2.440616 0.000000 5 C 1.404646 2.427501 2.808964 1.393508 0.000000 6 H 1.089665 2.153372 3.412673 3.407239 2.161690 7 H 2.155541 1.088510 2.164832 3.895875 3.414634 8 H 3.411918 3.896288 3.426347 1.088873 2.156695 9 H 2.161786 3.409059 3.896843 2.157251 1.088191 10 C 2.796816 2.433345 1.410591 1.405228 2.422571 11 C 4.262288 3.750044 2.455097 2.545033 3.795371 12 H 4.901751 4.197670 2.818512 3.363765 4.572319 13 C 3.772003 2.517734 1.475386 3.757619 4.260706 14 H 4.062579 2.686425 2.171563 4.597237 4.847707 15 H 4.571685 3.368622 2.177243 4.186788 4.901771 16 H 4.851435 4.594442 3.419257 2.721523 4.088362 17 S 4.629260 3.678922 2.710586 4.196277 4.849460 18 O 4.750649 4.087737 2.862300 3.456120 4.497833 19 O 4.418008 3.628460 3.177842 4.524924 4.819149 6 7 8 9 10 6 H 0.000000 7 H 2.482862 0.000000 8 H 4.307417 4.984636 0.000000 9 H 2.482726 4.307411 2.488418 0.000000 10 C 3.886109 3.419848 2.164788 3.411262 0.000000 11 C 5.346728 4.608784 2.787336 4.682035 1.492239 12 H 5.982092 4.932582 3.622409 5.499433 2.189249 13 C 4.651944 2.749586 4.622920 5.344429 2.469070 14 H 4.756747 2.461416 5.546725 5.914026 3.423158 15 H 5.501555 3.635151 4.917026 5.980760 2.804215 16 H 5.917310 5.536430 2.514421 4.789819 2.194887 17 S 5.498235 4.016320 4.834985 5.823623 3.068971 18 O 5.764250 4.769665 3.781188 5.393044 2.412756 19 O 5.080698 3.804222 5.241582 5.689352 3.713245 11 12 13 14 15 11 C 0.000000 12 H 1.104770 0.000000 13 C 2.736829 2.737102 0.000000 14 H 3.830566 3.778661 1.094486 0.000000 15 H 2.665216 2.224976 1.097289 1.769033 0.000000 16 H 1.103555 1.807423 3.830212 4.921996 3.738066 17 S 2.768431 3.137788 1.960023 2.551023 2.498095 18 O 1.475372 2.070682 2.639132 3.617417 2.783604 19 O 3.831120 4.412407 2.769247 2.992266 3.632474 16 17 18 19 16 H 0.000000 17 S 3.585415 0.000000 18 O 2.026160 1.646728 0.000000 19 O 4.550428 1.449428 2.762246 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7616310 0.8519737 0.7091661 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4681044994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000020 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628365414715E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-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=5.17D-03 Max=6.80D-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=2.73D-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=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.14D-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 -0.001792506 0.001223447 0.001695720 2 6 -0.000028144 -0.000340495 0.001399318 3 6 0.003155076 -0.003713633 -0.006825126 4 6 0.001494642 0.000534584 0.001764805 5 6 -0.000576496 0.000342809 0.002630823 6 1 -0.000142592 0.000084153 0.000204715 7 1 -0.000223053 -0.000029885 0.000201604 8 1 0.000056637 0.000077724 0.000272842 9 1 -0.000029567 0.000213348 0.000240990 10 6 0.003765493 -0.003546912 -0.006694353 11 6 0.006298256 -0.003176364 -0.007715910 12 1 -0.000671752 0.000364914 -0.000366679 13 6 0.009921402 -0.002221492 -0.014536573 14 1 0.000691107 -0.000370294 -0.001271176 15 1 -0.000044769 -0.000688289 -0.000304511 16 1 0.000033432 -0.000165338 -0.000621018 17 16 -0.008005555 -0.004210679 0.026453865 18 8 -0.007518638 0.009306672 0.001241076 19 8 -0.006382972 0.006315729 0.002229587 ------------------------------------------------------------------- Cartesian Forces: Max 0.026453865 RMS 0.005305961 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 = 0.000003876 at pt 33 Maximum DWI gradient std dev = 0.004973857 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26455 NET REACTION COORDINATE UP TO THIS POINT = 3.98405 # 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 -2.578113 -1.138149 -0.209453 2 6 0 -1.458465 -1.377744 0.584525 3 6 0 -0.537818 -0.343543 0.829434 4 6 0 -1.943133 1.188695 -0.447190 5 6 0 -2.824925 0.144026 -0.723480 6 1 0 -3.259906 -1.954618 -0.445708 7 1 0 -1.265867 -2.376757 0.971270 8 1 0 -2.126451 2.181289 -0.855493 9 1 0 -3.696776 0.316318 -1.351565 10 6 0 -0.788159 0.944127 0.310924 11 6 0 0.363547 1.894496 0.361219 12 1 0 0.700714 2.130909 1.387279 13 6 0 0.817554 -0.613818 1.355199 14 1 0 0.960374 -1.635810 1.725360 15 1 0 1.137926 0.069638 2.154174 16 1 0 0.206236 2.832256 -0.201633 17 16 0 1.970756 -0.287835 -0.155001 18 8 0 1.502925 1.293234 -0.324313 19 8 0 1.734742 -1.340116 -1.125435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393348 0.000000 3 C 2.423528 1.406110 0.000000 4 C 2.423617 2.808193 2.439761 0.000000 5 C 1.403251 2.427730 2.807155 1.394713 0.000000 6 H 1.089624 2.153916 3.410471 3.407977 2.161174 7 H 2.156443 1.088436 2.164285 3.896558 3.414262 8 H 3.411749 3.896996 3.426005 1.088834 2.157714 9 H 2.161319 3.410034 3.895021 2.157360 1.088256 10 C 2.794745 2.432130 1.410538 1.403038 2.420447 11 C 4.263328 3.751953 2.457744 2.544102 3.795665 12 H 4.897653 4.197276 2.822777 3.353054 4.564333 13 C 3.775396 2.521465 1.478686 3.757533 4.261793 14 H 4.063503 2.686798 2.171915 4.596537 4.846970 15 H 4.566665 3.361542 2.175724 4.184771 4.898021 16 H 4.849410 4.594929 3.420879 2.716869 4.084952 17 S 4.627981 3.673467 2.695396 4.193334 4.848529 18 O 4.751809 4.090226 2.859161 3.449832 4.495586 19 O 4.413675 3.622423 3.158987 4.514606 4.811944 6 7 8 9 10 6 H 0.000000 7 H 2.482383 0.000000 8 H 4.307942 4.985324 0.000000 9 H 2.483663 4.307846 2.487996 0.000000 10 C 3.883909 3.419435 2.163822 3.408529 0.000000 11 C 5.347544 4.612023 2.786168 4.680866 1.494041 12 H 5.978118 4.935540 3.609076 5.489256 2.187175 13 C 4.654750 2.756084 4.622440 5.345176 2.469011 14 H 4.756673 2.464508 5.546128 5.913317 3.422582 15 H 5.495265 3.627993 4.916638 5.977074 2.805728 16 H 5.915055 5.538646 2.508529 4.783909 2.194668 17 S 5.497500 4.013454 4.834705 5.823890 3.057193 18 O 5.766094 4.776356 3.774012 5.389481 2.403012 19 O 5.078007 3.804530 5.232779 5.682983 3.694038 11 12 13 14 15 11 C 0.000000 12 H 1.105609 0.000000 13 C 2.736011 2.747400 0.000000 14 H 3.831467 3.790765 1.096305 0.000000 15 H 2.672912 2.242348 1.099141 1.767473 0.000000 16 H 1.104963 1.805834 3.830517 4.923986 3.748324 17 S 2.759017 3.137189 1.927911 2.524612 2.480661 18 O 1.459332 2.067556 2.631984 3.615912 2.788066 19 O 3.814844 4.408056 2.742679 2.968857 3.619314 16 17 18 19 16 H 0.000000 17 S 3.584784 0.000000 18 O 2.016194 1.657502 0.000000 19 O 4.538549 1.450773 2.762258 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7697616 0.8548629 0.7098706 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7572290467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000098 -0.000081 -0.000221 Rot= 1.000000 -0.000036 -0.000058 0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650509529048E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-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=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-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=6.71D-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=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-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=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001632845 0.000947761 0.002037803 2 6 -0.000110228 -0.000696428 0.000761041 3 6 0.003163242 -0.003349196 -0.006419528 4 6 0.000917134 0.000226088 0.001010018 5 6 -0.000764399 0.000576178 0.002474721 6 1 -0.000215964 0.000115277 0.000285064 7 1 -0.000208327 -0.000034173 0.000198810 8 1 0.000006897 0.000072339 0.000258775 9 1 -0.000104938 0.000175109 0.000297241 10 6 0.003241561 -0.003044252 -0.005725173 11 6 0.001871962 -0.000460681 -0.005162971 12 1 -0.000451536 0.000296217 -0.000326805 13 6 0.006440428 -0.002870012 -0.010126265 14 1 0.000453812 -0.000424708 -0.001003332 15 1 -0.000059033 -0.000675100 -0.000195825 16 1 -0.000146279 -0.000051106 -0.000474224 17 16 -0.004021934 -0.002805533 0.021540896 18 8 -0.002142304 0.005572248 -0.001267763 19 8 -0.006237250 0.006429972 0.001837517 ------------------------------------------------------------------- Cartesian Forces: Max 0.021540896 RMS 0.004033318 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 = 0.000002023 at pt 33 Maximum DWI gradient std dev = 0.004020418 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26435 NET REACTION COORDINATE UP TO THIS POINT = 4.24840 # 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 -2.581147 -1.136605 -0.205529 2 6 0 -1.458702 -1.379254 0.585325 3 6 0 -0.532406 -0.349259 0.818222 4 6 0 -1.941867 1.188857 -0.445924 5 6 0 -2.826610 0.145086 -0.719051 6 1 0 -3.265403 -1.951910 -0.438626 7 1 0 -1.270074 -2.377708 0.975229 8 1 0 -2.126749 2.182721 -0.850349 9 1 0 -3.699939 0.319755 -1.344522 10 6 0 -0.782745 0.938982 0.301248 11 6 0 0.365274 1.894645 0.352817 12 1 0 0.692775 2.137044 1.380937 13 6 0 0.826602 -0.619569 1.340418 14 1 0 0.967468 -1.645170 1.706427 15 1 0 1.135996 0.055777 2.152589 16 1 0 0.202524 2.831561 -0.211286 17 16 0 1.969330 -0.289243 -0.141823 18 8 0 1.502020 1.299325 -0.326700 19 8 0 1.726298 -1.331280 -1.123306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394349 0.000000 3 C 2.421842 1.404691 0.000000 4 C 2.423684 2.809292 2.439354 0.000000 5 C 1.402387 2.428205 2.805523 1.395288 0.000000 6 H 1.089616 2.154200 3.408436 3.408258 2.160687 7 H 2.157183 1.088355 2.164119 3.897611 3.414364 8 H 3.411772 3.898090 3.425928 1.088809 2.158472 9 H 2.161015 3.410877 3.893368 2.157229 1.088314 10 C 2.792692 2.431427 1.410496 1.401523 2.418401 11 C 4.263991 3.754912 2.461206 2.541460 3.794467 12 H 4.894100 4.198358 2.828324 3.343324 4.556745 13 C 3.777569 2.523866 1.480762 3.758436 4.262871 14 H 4.062866 2.685867 2.172076 4.596581 4.845925 15 H 4.560663 3.353817 2.174432 4.184421 4.894542 16 H 4.847184 4.596218 3.423101 2.711446 4.080518 17 S 4.629138 3.669914 2.680293 4.192221 4.850039 18 O 4.756121 4.095418 2.857895 3.447720 4.497026 19 O 4.408435 3.614685 3.136183 4.501708 4.803338 6 7 8 9 10 6 H 0.000000 7 H 2.482263 0.000000 8 H 4.308273 4.986395 0.000000 9 H 2.483935 4.308340 2.487926 0.000000 10 C 3.881786 3.419382 2.163193 3.406174 0.000000 11 C 5.348288 4.616791 2.782225 4.678375 1.494623 12 H 5.974741 4.939672 3.595892 5.479654 2.185919 13 C 4.656676 2.760519 4.623264 5.346102 2.469606 14 H 4.755265 2.465331 5.546533 5.912183 3.422809 15 H 5.487943 3.619005 4.918031 5.973754 2.808751 16 H 5.912681 5.541917 2.500982 4.777302 2.194379 17 S 5.500453 4.012883 4.836371 5.827347 3.046107 18 O 5.771601 4.785404 3.771281 5.390352 2.396730 19 O 5.076520 3.804879 5.221942 5.676170 3.671341 11 12 13 14 15 11 C 0.000000 12 H 1.105913 0.000000 13 C 2.740338 2.760157 0.000000 14 H 3.837342 3.806119 1.098027 0.000000 15 H 2.686006 2.263529 1.100654 1.766546 0.000000 16 H 1.105671 1.804958 3.835043 4.929897 3.763541 17 S 2.754458 3.136122 1.900522 2.501658 2.465322 18 O 1.452013 2.067045 2.630138 3.617928 2.797724 19 O 3.799727 4.400986 2.717706 2.946479 3.606088 16 17 18 19 16 H 0.000000 17 S 3.586899 0.000000 18 O 2.012400 1.666166 0.000000 19 O 4.525805 1.451969 2.757710 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7775393 0.8571777 0.7101943 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9844526882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000216 -0.000118 -0.000150 Rot= 1.000000 -0.000039 -0.000073 0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667293537425E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-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=1.04D-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=2.22D-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=8.67D-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=4.63D-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=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001642253 0.000712123 0.002174406 2 6 -0.000133717 -0.000874200 0.000144728 3 6 0.002632561 -0.002861417 -0.005646133 4 6 0.000505723 -0.000047306 0.000426790 5 6 -0.001040364 0.000570703 0.002307381 6 1 -0.000270194 0.000128540 0.000349153 7 1 -0.000169707 -0.000037703 0.000150627 8 1 -0.000022981 0.000047896 0.000209308 9 1 -0.000170313 0.000138905 0.000337413 10 6 0.002615521 -0.002499725 -0.004789601 11 6 0.000367916 0.000369781 -0.004055413 12 1 -0.000304242 0.000245399 -0.000302241 13 6 0.003437770 -0.003195030 -0.005903042 14 1 0.000212401 -0.000433501 -0.000720780 15 1 -0.000145646 -0.000644787 -0.000032953 16 1 -0.000168051 -0.000030539 -0.000412334 17 16 -0.000271236 -0.001340256 0.016404869 18 8 0.000408281 0.003455338 -0.001913141 19 8 -0.005841471 0.006295778 0.001270964 ------------------------------------------------------------------- Cartesian Forces: Max 0.016404869 RMS 0.003068695 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 = 0.000001034 at pt 33 Maximum DWI gradient std dev = 0.003714062 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26452 NET REACTION COORDINATE UP TO THIS POINT = 4.51292 # 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 -2.585225 -1.135148 -0.200416 2 6 0 -1.459091 -1.381424 0.585032 3 6 0 -0.527039 -0.355369 0.806091 4 6 0 -1.941004 1.188480 -0.445457 5 6 0 -2.829451 0.146282 -0.713728 6 1 0 -3.273649 -1.948428 -0.428318 7 1 0 -1.274198 -2.379118 0.978430 8 1 0 -2.127602 2.183738 -0.845582 9 1 0 -3.705572 0.323316 -1.334695 10 6 0 -0.777214 0.933600 0.290868 11 6 0 0.365806 1.895440 0.343792 12 1 0 0.685722 2.143445 1.373059 13 6 0 0.832143 -0.627147 1.330229 14 1 0 0.970688 -1.656892 1.689592 15 1 0 1.131012 0.039357 2.154827 16 1 0 0.198435 2.830508 -0.222759 17 16 0 1.970365 -0.289843 -0.129182 18 8 0 1.503922 1.304224 -0.329924 19 8 0 1.716432 -1.320332 -1.121637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394905 0.000000 3 C 2.420175 1.403702 0.000000 4 C 2.423698 2.810437 2.439086 0.000000 5 C 1.401856 2.428693 2.804034 1.395523 0.000000 6 H 1.089629 2.154297 3.406681 3.408288 2.160227 7 H 2.157761 1.088274 2.164142 3.898697 3.414654 8 H 3.411842 3.899223 3.425914 1.088787 2.158982 9 H 2.160760 3.411476 3.891870 2.157071 1.088361 10 C 2.791054 2.431219 1.410491 1.400551 2.416766 11 C 4.264881 3.758495 2.465164 2.538519 3.793094 12 H 4.891226 4.200704 2.834839 3.334464 4.549701 13 C 3.778803 2.524680 1.481877 3.760307 4.264179 14 H 4.060648 2.683237 2.172031 4.597012 4.844423 15 H 4.553795 3.345371 2.173483 4.185599 4.891350 16 H 4.845172 4.597857 3.425588 2.706113 4.076053 17 S 4.633898 3.669171 2.667593 4.193360 4.854907 18 O 4.763238 4.102353 2.858248 3.448805 4.501806 19 O 4.403089 3.605606 3.111342 4.486445 4.793996 6 7 8 9 10 6 H 0.000000 7 H 2.482386 0.000000 8 H 4.308402 4.987482 0.000000 9 H 2.483727 4.308745 2.488050 0.000000 10 C 3.880142 3.419626 2.162847 3.404435 0.000000 11 C 5.349496 4.622145 2.777554 4.676003 1.494802 12 H 5.972019 4.944755 3.583125 5.470673 2.185188 13 C 4.657876 2.762216 4.625507 5.347529 2.471080 14 H 4.752361 2.463102 5.547697 5.910579 3.423776 15 H 5.479505 3.608042 4.921320 5.970757 2.813422 16 H 5.910656 5.545422 2.493324 4.771130 2.194075 17 S 5.508182 4.014855 4.839954 5.834851 3.036848 18 O 5.780538 4.795493 3.771925 5.395422 2.392975 19 O 5.077018 3.804625 5.208772 5.669665 3.646047 11 12 13 14 15 11 C 0.000000 12 H 1.106004 0.000000 13 C 2.748450 2.774789 0.000000 14 H 3.846573 3.824129 1.099414 0.000000 15 H 2.703782 2.288369 1.101595 1.766184 0.000000 16 H 1.106049 1.804478 3.843011 4.938645 3.783271 17 S 2.752049 3.134952 1.881277 2.485179 2.455520 18 O 1.448702 2.067340 2.633930 3.623671 2.812995 19 O 3.783235 4.391312 2.697058 2.927869 3.595370 16 17 18 19 16 H 0.000000 17 S 3.589579 0.000000 18 O 2.011299 1.672996 0.000000 19 O 4.510185 1.453051 2.749594 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7849421 0.8585934 0.7100934 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1449156979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000345 -0.000173 -0.000072 Rot= 1.000000 -0.000029 -0.000079 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680392533084E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-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=7.02D-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=4.36D-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 -0.001765330 0.000504266 0.002128422 2 6 -0.000191854 -0.000898973 -0.000345639 3 6 0.001883736 -0.002344220 -0.004589567 4 6 0.000262627 -0.000277041 0.000020506 5 6 -0.001321685 0.000468178 0.002177966 6 1 -0.000294189 0.000125579 0.000374949 7 1 -0.000121655 -0.000045350 0.000071530 8 1 -0.000026991 0.000014078 0.000134664 9 1 -0.000211992 0.000115670 0.000358462 10 6 0.002047853 -0.002042196 -0.004019081 11 6 0.000180916 0.000243641 -0.003580476 12 1 -0.000218150 0.000197739 -0.000287498 13 6 0.001419836 -0.003065220 -0.002866530 14 1 0.000044277 -0.000386409 -0.000493245 15 1 -0.000228050 -0.000583934 0.000086409 16 1 -0.000115167 -0.000058281 -0.000396189 17 16 0.002280663 -0.000179897 0.012150232 18 8 0.001551824 0.002167601 -0.001624727 19 8 -0.005176672 0.006044767 0.000699812 ------------------------------------------------------------------- Cartesian Forces: Max 0.012150232 RMS 0.002409523 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 = 0.000000386 at pt 33 Maximum DWI gradient std dev = 0.003715632 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26456 NET REACTION COORDINATE UP TO THIS POINT = 4.77748 # 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 -2.590568 -1.133898 -0.194480 2 6 0 -1.459783 -1.383999 0.583569 3 6 0 -0.522571 -0.361420 0.794400 4 6 0 -1.940473 1.187438 -0.445857 5 6 0 -2.833647 0.147446 -0.707556 6 1 0 -3.284194 -1.944632 -0.415627 7 1 0 -1.277680 -2.381109 0.979569 8 1 0 -2.128433 2.183837 -0.842442 9 1 0 -3.713603 0.327085 -1.322386 10 6 0 -0.771937 0.928156 0.280187 11 6 0 0.366460 1.895625 0.333883 12 1 0 0.679292 2.149670 1.363912 13 6 0 0.834508 -0.635440 1.324447 14 1 0 0.970569 -1.669348 1.675669 15 1 0 1.123075 0.022091 2.160351 16 1 0 0.195459 2.828105 -0.236389 17 16 0 1.973608 -0.289602 -0.117653 18 8 0 1.508051 1.307915 -0.332853 19 8 0 1.706064 -1.307620 -1.120763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395201 0.000000 3 C 2.418930 1.403027 0.000000 4 C 2.423720 2.811240 2.438780 0.000000 5 C 1.401491 2.428957 2.802836 1.395647 0.000000 6 H 1.089638 2.154339 3.405479 3.408279 2.159862 7 H 2.158147 1.088211 2.164167 3.899444 3.414822 8 H 3.411860 3.900007 3.425840 1.088769 2.159261 9 H 2.160521 3.411771 3.890695 2.156966 1.088397 10 C 2.790125 2.431303 1.410533 1.399944 2.415739 11 C 4.266286 3.762106 2.469151 2.536033 3.792283 12 H 4.889008 4.203736 2.841548 3.326308 4.543196 13 C 3.779781 2.524482 1.482464 3.762629 4.265830 14 H 4.057815 2.679686 2.171814 4.597419 4.842784 15 H 4.546723 3.336838 2.172798 4.187563 4.888380 16 H 4.843674 4.599345 3.427997 2.701457 4.072274 17 S 4.642246 3.671184 2.658554 4.196355 4.862993 18 O 4.772869 4.110264 2.860211 3.452478 4.509704 19 O 4.398776 3.596271 3.087063 4.469680 4.785073 6 7 8 9 10 6 H 0.000000 7 H 2.482575 0.000000 8 H 4.308388 4.988209 0.000000 9 H 2.483405 4.308948 2.488099 0.000000 10 C 3.879239 3.419962 2.162664 3.403370 0.000000 11 C 5.351319 4.627155 2.773319 4.674448 1.494934 12 H 5.969865 4.950295 3.571063 5.462192 2.184634 13 C 4.658921 2.761817 4.628472 5.349532 2.473050 14 H 4.748927 2.458817 5.549030 5.908938 3.425014 15 H 5.470620 3.596281 4.925670 5.967909 2.819050 16 H 5.909241 5.548387 2.486535 4.766053 2.193744 17 S 5.520180 4.018603 4.844581 5.846029 3.029724 18 O 5.792368 4.805376 3.775042 5.404339 2.391314 19 O 5.079928 3.803485 5.193370 5.664424 3.619646 11 12 13 14 15 11 C 0.000000 12 H 1.106057 0.000000 13 C 2.758002 2.789711 0.000000 14 H 3.856730 3.842777 1.100379 0.000000 15 H 2.723708 2.314704 1.101977 1.766108 0.000000 16 H 1.106332 1.804254 3.852368 4.948115 3.805069 17 S 2.749914 3.133742 1.869975 2.475033 2.451502 18 O 1.446779 2.067463 2.641389 3.631410 2.831539 19 O 3.764480 4.379580 2.681509 2.914075 3.587996 16 17 18 19 16 H 0.000000 17 S 3.591101 0.000000 18 O 2.010766 1.677830 0.000000 19 O 4.490909 1.454019 2.738802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7922938 0.8589864 0.7095956 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2484042628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000436 -0.000219 -0.000029 Rot= 1.000000 -0.000009 -0.000078 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.691122052353E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-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=9.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-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=4.17D-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=2.55D-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 -0.001879421 0.000346701 0.001987737 2 6 -0.000293611 -0.000838881 -0.000635028 3 6 0.001224529 -0.001898215 -0.003545380 4 6 0.000127955 -0.000458083 -0.000257642 5 6 -0.001540719 0.000375716 0.002082022 6 1 -0.000290941 0.000113960 0.000364459 7 1 -0.000082351 -0.000055779 -0.000003780 8 1 -0.000014453 -0.000016325 0.000057071 9 1 -0.000230745 0.000104219 0.000363980 10 6 0.001587434 -0.001724216 -0.003414256 11 6 0.000276478 -0.000086803 -0.003259442 12 1 -0.000172177 0.000155931 -0.000271926 13 6 0.000378582 -0.002599753 -0.001258135 14 1 -0.000031353 -0.000308398 -0.000340257 15 1 -0.000257574 -0.000490079 0.000126595 16 1 -0.000056641 -0.000093179 -0.000385860 17 16 0.003421712 0.000426369 0.009220969 18 8 0.002167471 0.001311613 -0.001062050 19 8 -0.004334175 0.005735202 0.000230921 ------------------------------------------------------------------- Cartesian Forces: Max 0.009220969 RMS 0.001997417 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 = 0.000000081 at pt 32 Maximum DWI gradient std dev = 0.003861632 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26495 NET REACTION COORDINATE UP TO THIS POINT = 5.04244 # 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 -2.597066 -1.132862 -0.188053 2 6 0 -1.460913 -1.386741 0.581246 3 6 0 -0.519268 -0.367183 0.783879 4 6 0 -1.940190 1.185733 -0.447092 5 6 0 -2.839133 0.148552 -0.700651 6 1 0 -3.296201 -1.940862 -0.401695 7 1 0 -1.280471 -2.383669 0.978364 8 1 0 -2.128767 2.182840 -0.841588 9 1 0 -3.723597 0.331145 -1.308144 10 6 0 -0.767129 0.922688 0.269500 11 6 0 0.367514 1.894839 0.323327 12 1 0 0.673066 2.155522 1.353967 13 6 0 0.834866 -0.643322 1.321375 14 1 0 0.968743 -1.680929 1.664433 15 1 0 1.113529 0.005914 2.167137 16 1 0 0.193923 2.824145 -0.251816 17 16 0 1.978195 -0.288870 -0.107185 18 8 0 1.514055 1.310498 -0.334794 19 8 0 1.696162 -1.293648 -1.120819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395392 0.000000 3 C 2.418297 1.402589 0.000000 4 C 2.423731 2.811549 2.438413 0.000000 5 C 1.401205 2.428966 2.802069 1.395757 0.000000 6 H 1.089632 2.154415 3.404910 3.408288 2.159615 7 H 2.158349 1.088176 2.164133 3.899716 3.414771 8 H 3.411787 3.900306 3.425674 1.088765 2.159354 9 H 2.160323 3.411842 3.889981 2.156913 1.088423 10 C 2.789858 2.431457 1.410598 1.399560 2.415302 11 C 4.268163 3.765426 2.472899 2.534141 3.792181 12 H 4.887234 4.206970 2.847929 3.318646 4.537062 13 C 3.781028 2.524096 1.482846 3.764817 4.267777 14 H 4.055499 2.676391 2.171515 4.597627 4.841543 15 H 4.540071 3.329008 2.172241 4.189435 4.885499 16 H 4.842684 4.600439 3.430142 2.697585 4.069359 17 S 4.653157 3.675150 2.652819 4.200444 4.873417 18 O 4.784648 4.118819 2.863642 3.458321 4.520423 19 O 4.396329 3.587871 3.065019 4.452448 4.777592 6 7 8 9 10 6 H 0.000000 7 H 2.482702 0.000000 8 H 4.308285 4.988470 0.000000 9 H 2.483211 4.308968 2.487957 0.000000 10 C 3.878998 3.420234 2.162535 3.402879 0.000000 11 C 5.353603 4.631474 2.769727 4.673759 1.495122 12 H 5.968065 4.955970 3.559702 5.453974 2.184058 13 C 4.660289 2.760636 4.631276 5.351966 2.474917 14 H 4.746177 2.454281 5.550082 5.907851 3.426063 15 H 5.462102 3.585320 4.929900 5.964993 2.824602 16 H 5.908361 5.550541 2.480725 4.762126 2.193383 17 S 5.534895 4.023121 4.849313 5.859791 3.024330 18 O 5.806409 4.814626 3.779944 5.416599 2.391521 19 O 5.085245 3.801981 5.176294 5.661169 3.593457 11 12 13 14 15 11 C 0.000000 12 H 1.106135 0.000000 13 C 2.767088 2.803707 0.000000 14 H 3.866026 3.860333 1.101018 0.000000 15 H 2.743029 2.340100 1.102032 1.766101 0.000000 16 H 1.106586 1.804209 3.861225 4.956616 3.826151 17 S 2.747402 3.132632 1.863765 2.468897 2.450936 18 O 1.445384 2.067182 2.649831 3.639081 2.849916 19 O 3.743970 4.366699 2.670031 2.904608 3.583151 16 17 18 19 16 H 0.000000 17 S 3.591017 0.000000 18 O 2.010165 1.680836 0.000000 19 O 4.468568 1.454845 2.726274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7999520 0.8584861 0.7087742 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3127706312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000477 -0.000236 -0.000030 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700301655671E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-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=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-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=1.56D-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 -0.001912137 0.000250068 0.001833827 2 6 -0.000394325 -0.000749506 -0.000732729 3 6 0.000753464 -0.001557398 -0.002731471 4 6 0.000046124 -0.000576796 -0.000443074 5 6 -0.001662912 0.000317429 0.001991304 6 1 -0.000272751 0.000099943 0.000337069 7 1 -0.000058874 -0.000061930 -0.000052082 8 1 0.000000514 -0.000038089 -0.000005894 9 1 -0.000233112 0.000097468 0.000358743 10 6 0.001232031 -0.001502165 -0.002946926 11 6 0.000343113 -0.000334091 -0.002966797 12 1 -0.000151334 0.000126309 -0.000254816 13 6 -0.000066554 -0.002042261 -0.000585757 14 1 -0.000050535 -0.000231705 -0.000238523 15 1 -0.000245592 -0.000382608 0.000116166 16 1 -0.000016269 -0.000118086 -0.000369639 17 16 0.003634972 0.000556120 0.007300274 18 8 0.002498925 0.000787334 -0.000473403 19 8 -0.003444749 0.005359962 -0.000136273 ------------------------------------------------------------------- Cartesian Forces: Max 0.007300274 RMS 0.001715102 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004230725 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 5.30776 # 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 -2.604461 -1.131960 -0.181254 2 6 0 -1.462524 -1.389510 0.578503 3 6 0 -0.516986 -0.372641 0.774469 4 6 0 -1.940114 1.183474 -0.449069 5 6 0 -2.845692 0.149630 -0.693128 6 1 0 -3.309044 -1.937217 -0.387126 7 1 0 -1.282869 -2.386632 0.975454 8 1 0 -2.128520 2.180855 -0.842988 9 1 0 -3.735079 0.335485 -1.292419 10 6 0 -0.762827 0.917194 0.258851 11 6 0 0.368823 1.893238 0.312360 12 1 0 0.666524 2.161199 1.343556 13 6 0 0.834161 -0.650270 1.319530 14 1 0 0.966356 -1.690880 1.655470 15 1 0 1.103466 -0.008070 2.173585 16 1 0 0.193533 2.818853 -0.268647 17 16 0 1.983393 -0.288055 -0.097531 18 8 0 1.521577 1.312298 -0.335371 19 8 0 1.687366 -1.278866 -1.121844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395558 0.000000 3 C 2.418166 1.402309 0.000000 4 C 2.423699 2.811448 2.437997 0.000000 5 C 1.400957 2.428817 2.801693 1.395876 0.000000 6 H 1.089615 2.154543 3.404819 3.408301 2.159459 7 H 2.158421 1.088162 2.164054 3.899601 3.414558 8 H 3.411620 3.900217 3.425427 1.088778 2.159321 9 H 2.160181 3.411812 3.889678 2.156901 1.088440 10 C 2.790043 2.431591 1.410664 1.399307 2.415315 11 C 4.270351 3.768435 2.476370 2.532732 3.792662 12 H 4.885619 4.210188 2.853926 3.311194 4.531021 13 C 3.782657 2.523957 1.483161 3.766584 4.269889 14 H 4.054218 2.673975 2.171225 4.597669 4.840982 15 H 4.533996 3.322194 2.171705 4.190641 4.882496 16 H 4.842038 4.601142 3.431991 2.694340 4.067164 17 S 4.665575 3.680295 2.649421 4.205102 4.885321 18 O 4.798160 4.127929 2.868188 3.465952 4.533522 19 O 4.396143 3.581233 3.045720 4.435578 4.772107 6 7 8 9 10 6 H 0.000000 7 H 2.482737 0.000000 8 H 4.308127 4.988365 0.000000 9 H 2.483191 4.308886 2.487651 0.000000 10 C 3.879197 3.420413 2.162408 3.402808 0.000000 11 C 5.356153 4.635199 2.766636 4.673748 1.495379 12 H 5.966356 4.961692 3.548750 5.445704 2.183386 13 C 4.662087 2.759557 4.633490 5.354619 2.476358 14 H 4.744674 2.450614 5.550755 5.907597 3.426757 15 H 5.454273 3.575985 4.933238 5.961773 2.829376 16 H 5.907816 5.551993 2.475650 4.759119 2.192986 17 S 5.550990 4.027877 4.853767 5.875158 3.020158 18 O 5.822107 4.823408 3.786195 5.431624 2.393263 19 O 5.092873 3.801066 5.158334 5.660224 3.568254 11 12 13 14 15 11 C 0.000000 12 H 1.106252 0.000000 13 C 2.774953 2.816564 0.000000 14 H 3.873873 3.876300 1.101454 0.000000 15 H 2.760223 2.363387 1.101978 1.766095 0.000000 16 H 1.106824 1.804280 3.868788 4.963585 3.844993 17 S 2.744611 3.132048 1.860107 2.464811 2.451660 18 O 1.444260 2.066529 2.657614 3.645654 2.865842 19 O 3.722598 4.353660 2.661466 2.898807 3.579904 16 17 18 19 16 H 0.000000 17 S 3.589674 0.000000 18 O 2.009443 1.682550 0.000000 19 O 4.444185 1.455525 2.712961 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8080100 0.8572956 0.7076908 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3508467551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000494 -0.000227 -0.000048 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708332808058E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-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=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.50D-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=8.15D-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 -0.001865336 0.000198876 0.001703476 2 6 -0.000468595 -0.000652973 -0.000700101 3 6 0.000444739 -0.001300186 -0.002171257 4 6 -0.000015518 -0.000632123 -0.000558272 5 6 -0.001686093 0.000280546 0.001886729 6 1 -0.000249415 0.000087553 0.000308430 7 1 -0.000048079 -0.000060714 -0.000071419 8 1 0.000009851 -0.000051596 -0.000048358 9 1 -0.000224018 0.000090681 0.000345653 10 6 0.000962373 -0.001326347 -0.002591994 11 6 0.000342884 -0.000455565 -0.002686979 12 1 -0.000145655 0.000108917 -0.000238275 13 6 -0.000241699 -0.001551206 -0.000344381 14 1 -0.000049626 -0.000170115 -0.000166278 15 1 -0.000218218 -0.000283685 0.000088347 16 1 0.000007350 -0.000131792 -0.000349003 17 16 0.003421754 0.000426141 0.005946579 18 8 0.002621888 0.000503152 0.000071147 19 8 -0.002598585 0.004920437 -0.000424041 ------------------------------------------------------------------- Cartesian Forces: Max 0.005946579 RMS 0.001493818 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 = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004560669 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26549 NET REACTION COORDINATE UP TO THIS POINT = 5.57325 # 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 -2.612508 -1.131107 -0.174060 2 6 0 -1.464598 -1.392216 0.575722 3 6 0 -0.515484 -0.377824 0.765826 4 6 0 -1.940252 1.180812 -0.451681 5 6 0 -2.853049 0.150695 -0.685117 6 1 0 -3.322390 -1.933659 -0.372022 7 1 0 -1.285209 -2.389747 0.971755 8 1 0 -2.127891 2.178102 -0.846266 9 1 0 -3.747603 0.340002 -1.275589 10 6 0 -0.758990 0.911693 0.248151 11 6 0 0.370170 1.891121 0.301135 12 1 0 0.659194 2.167038 1.332863 13 6 0 0.832880 -0.656234 1.318104 14 1 0 0.963832 -1.699120 1.648443 15 1 0 1.093405 -0.019593 2.178953 16 1 0 0.193927 2.812536 -0.286648 17 16 0 1.988779 -0.287433 -0.088547 18 8 0 1.530261 1.313648 -0.334351 19 8 0 1.680046 -1.263658 -1.123840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395725 0.000000 3 C 2.418332 1.402123 0.000000 4 C 2.423627 2.811098 2.437546 0.000000 5 C 1.400734 2.428597 2.801567 1.396005 0.000000 6 H 1.089593 2.154709 3.405003 3.408311 2.159362 7 H 2.158423 1.088159 2.163959 3.899248 3.414263 8 H 3.411390 3.899895 3.425121 1.088804 2.159214 9 H 2.160085 3.411751 3.889633 2.156920 1.088449 10 C 2.790488 2.431704 1.410722 1.399131 2.415614 11 C 4.272708 3.771216 2.479603 2.531663 3.793536 12 H 4.883914 4.213318 2.859672 3.303689 4.524791 13 C 3.784542 2.524125 1.483445 3.767908 4.272014 14 H 4.053932 2.672488 2.170994 4.597633 4.841064 15 H 4.528347 3.316297 2.171125 4.190976 4.879180 16 H 4.841598 4.601557 3.433564 2.691557 4.065494 17 S 4.678776 3.686139 2.647538 4.210094 4.898076 18 O 4.813009 4.137525 2.873419 3.475035 4.548505 19 O 4.398371 3.576846 3.029173 4.419704 4.768838 6 7 8 9 10 6 H 0.000000 7 H 2.482712 0.000000 8 H 4.307937 4.988041 0.000000 9 H 2.483299 4.308766 2.487247 0.000000 10 C 3.879648 3.420528 2.162274 3.403002 0.000000 11 C 5.358833 4.638517 2.763909 4.674193 1.495690 12 H 5.964509 4.967433 3.537876 5.437090 2.182599 13 C 4.664184 2.758863 4.635097 5.357290 2.477347 14 H 4.744364 2.448072 5.551142 5.908096 3.427139 15 H 5.447052 3.568300 4.935439 5.958064 2.833136 16 H 5.907466 5.552942 2.471136 4.756794 2.192548 17 S 5.567670 4.032737 4.857980 5.891419 3.016870 18 O 5.839062 4.831968 3.793601 5.448831 2.396152 19 O 5.102793 3.801622 5.140344 5.661636 3.544490 11 12 13 14 15 11 C 0.000000 12 H 1.106404 0.000000 13 C 2.781608 2.828648 0.000000 14 H 3.880400 3.890961 1.101764 0.000000 15 H 2.774905 2.384483 1.101928 1.766081 0.000000 16 H 1.107049 1.804427 3.875030 4.969142 3.861244 17 S 2.741869 3.132512 1.857629 2.461811 2.452548 18 O 1.443304 2.065583 2.664091 3.650902 2.878379 19 O 3.701210 4.341337 2.655135 2.896229 3.577748 16 17 18 19 16 H 0.000000 17 S 3.587555 0.000000 18 O 2.008664 1.683484 0.000000 19 O 4.418687 1.456077 2.699673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8163474 0.8555824 0.7063840 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3683290462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000507 -0.000202 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715429345802E-01 A.U. after 16 cycles NFock= 15 Conv=0.54D-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=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.94D-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=1.50D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.09D-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 -0.001768205 0.000174241 0.001601471 2 6 -0.000515139 -0.000554145 -0.000596904 3 6 0.000249548 -0.001096460 -0.001797388 4 6 -0.000069759 -0.000638757 -0.000621599 5 6 -0.001631737 0.000251513 0.001761924 6 1 -0.000225539 0.000078263 0.000284566 7 1 -0.000044595 -0.000053936 -0.000069987 8 1 0.000012319 -0.000058617 -0.000072821 9 1 -0.000207358 0.000082457 0.000326148 10 6 0.000756686 -0.001172042 -0.002319428 11 6 0.000297026 -0.000482570 -0.002423372 12 1 -0.000147754 0.000099800 -0.000223990 13 6 -0.000309032 -0.001176607 -0.000273537 14 1 -0.000045283 -0.000124984 -0.000114610 15 1 -0.000189145 -0.000204634 0.000059590 16 1 0.000020787 -0.000137725 -0.000326538 17 16 0.003059610 0.000212230 0.004894924 18 8 0.002599354 0.000362300 0.000550221 19 8 -0.001841782 0.004439672 -0.000638671 ------------------------------------------------------------------- Cartesian Forces: Max 0.004894924 RMS 0.001308208 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005030441 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 5.83881 # 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 -2.621019 -1.130237 -0.166410 2 6 0 -1.467104 -1.394775 0.573192 3 6 0 -0.514555 -0.382740 0.757632 4 6 0 -1.940633 1.177886 -0.454828 5 6 0 -2.860942 0.151738 -0.676767 6 1 0 -3.336077 -1.930115 -0.356279 7 1 0 -1.287739 -2.392765 0.968075 8 1 0 -2.127149 2.174798 -0.850986 9 1 0 -3.760762 0.344556 -1.258038 10 6 0 -0.755572 0.906231 0.237307 11 6 0 0.371369 1.888756 0.289751 12 1 0 0.650747 2.173339 1.321976 13 6 0 0.831244 -0.661382 1.316693 14 1 0 0.961222 -1.705906 1.642967 15 1 0 1.083567 -0.028897 2.183025 16 1 0 0.194853 2.805448 -0.305689 17 16 0 1.994135 -0.287125 -0.080200 18 8 0 1.539796 1.314784 -0.331585 19 8 0 1.674407 -1.248353 -1.126749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395891 0.000000 3 C 2.418635 1.401992 0.000000 4 C 2.423539 2.810629 2.437070 0.000000 5 C 1.400531 2.428350 2.801553 1.396140 0.000000 6 H 1.089571 2.154893 3.405313 3.408320 2.159300 7 H 2.158395 1.088158 2.163862 3.898778 3.413937 8 H 3.411130 3.899461 3.424780 1.088836 2.159069 9 H 2.160019 3.411677 3.889697 2.156955 1.088453 10 C 2.791072 2.431816 1.410771 1.399006 2.416067 11 C 4.275136 3.773844 2.482633 2.530827 3.794631 12 H 4.881942 4.216326 2.865302 3.295938 4.518164 13 C 3.786494 2.524492 1.483699 3.768884 4.274024 14 H 4.054342 2.671702 2.170830 4.597582 4.841585 15 H 4.522914 3.311058 2.170470 4.190510 4.875468 16 H 4.841296 4.601783 3.434888 2.689145 4.064205 17 S 4.692325 3.692423 2.646626 4.215330 4.911239 18 O 4.828850 4.147503 2.878947 3.485300 4.564901 19 O 4.403054 3.574959 3.015250 4.405295 4.767822 6 7 8 9 10 6 H 0.000000 7 H 2.482669 0.000000 8 H 4.307733 4.987607 0.000000 9 H 2.483477 4.308636 2.486799 0.000000 10 C 3.880234 3.420614 2.162145 3.403337 0.000000 11 C 5.361557 4.641571 2.761466 4.674902 1.496028 12 H 5.962352 4.973156 3.526822 5.427922 2.181697 13 C 4.666377 2.758497 4.636252 5.359819 2.477997 14 H 4.744896 2.446442 5.551370 5.909091 3.427320 15 H 5.440216 3.561890 4.936617 5.953814 2.835968 16 H 5.907249 5.553554 2.467136 4.754981 2.192071 17 S 5.584514 4.037734 4.862115 5.908059 3.014266 18 O 5.856972 4.840453 3.802090 5.467684 2.399847 19 O 5.115014 3.804243 5.123069 5.665302 3.522453 11 12 13 14 15 11 C 0.000000 12 H 1.106584 0.000000 13 C 2.787346 2.840467 0.000000 14 H 3.885964 3.904865 1.101989 0.000000 15 H 2.787311 2.403868 1.101924 1.766066 0.000000 16 H 1.107263 1.804631 3.880209 4.973620 3.875180 17 S 2.739469 3.134433 1.855719 2.459502 2.453161 18 O 1.442471 2.064410 2.669101 3.654883 2.887366 19 O 3.680466 4.330371 2.650635 2.896431 3.576418 16 17 18 19 16 H 0.000000 17 S 3.585006 0.000000 18 O 2.007889 1.683963 0.000000 19 O 4.392780 1.456520 2.687020 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8247878 0.8534680 0.7048797 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3673968002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000101 -0.000075 0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721735353562E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-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=8.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.41D-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=6.03D-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 -0.001647218 0.000163972 0.001519831 2 6 -0.000541367 -0.000455177 -0.000463582 3 6 0.000126483 -0.000927113 -0.001538065 4 6 -0.000117853 -0.000615891 -0.000648827 5 6 -0.001528485 0.000224260 0.001619168 6 1 -0.000202729 0.000071863 0.000265645 7 1 -0.000044532 -0.000044383 -0.000056918 8 1 0.000010109 -0.000061097 -0.000084726 9 1 -0.000186642 0.000073160 0.000301528 10 6 0.000596857 -0.001031323 -0.002098373 11 6 0.000231310 -0.000455193 -0.002180418 12 1 -0.000152357 0.000094915 -0.000212856 13 6 -0.000331622 -0.000913073 -0.000270974 14 1 -0.000041957 -0.000093686 -0.000080138 15 1 -0.000162390 -0.000147462 0.000035213 16 1 0.000028982 -0.000139425 -0.000303596 17 16 0.002672803 0.000012918 0.004025638 18 8 0.002484674 0.000297005 0.000953644 19 8 -0.001194064 0.003945731 -0.000782194 ------------------------------------------------------------------- Cartesian Forces: Max 0.004025638 RMS 0.001149629 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005787426 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 6.10439 # 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 -2.629861 -1.129301 -0.158254 2 6 0 -1.470020 -1.397109 0.571121 3 6 0 -0.514052 -0.387380 0.749691 4 6 0 -1.941276 1.174798 -0.458426 5 6 0 -2.869152 0.152741 -0.668239 6 1 0 -3.350011 -1.926515 -0.339773 7 1 0 -1.290621 -2.395485 0.965006 8 1 0 -2.126508 2.171109 -0.856785 9 1 0 -3.774201 0.349018 -1.240159 10 6 0 -0.752536 0.900856 0.226288 11 6 0 0.372299 1.886335 0.278278 12 1 0 0.641017 2.180300 1.310921 13 6 0 0.829364 -0.665952 1.315063 14 1 0 0.958479 -1.711620 1.638554 15 1 0 1.074076 -0.036481 2.185824 16 1 0 0.196167 2.797759 -0.325680 17 16 0 1.999354 -0.287144 -0.072507 18 8 0 1.549920 1.315850 -0.327006 19 8 0 1.670537 -1.233231 -1.130462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396045 0.000000 3 C 2.418979 1.401896 0.000000 4 C 2.423453 2.810116 2.436579 0.000000 5 C 1.400349 2.428090 2.801563 1.396272 0.000000 6 H 1.089549 2.155079 3.405662 3.408336 2.159264 7 H 2.158355 1.088156 2.163771 3.898260 3.413606 8 H 3.410868 3.898983 3.424419 1.088870 2.158907 9 H 2.159968 3.411590 3.889776 2.156997 1.088453 10 C 2.791731 2.431941 1.410808 1.398921 2.416593 11 C 4.277567 3.776360 2.485483 2.530147 3.795820 12 H 4.879608 4.219198 2.870914 3.287835 4.511026 13 C 3.788350 2.524917 1.483919 3.769625 4.275836 14 H 4.055095 2.671317 2.170722 4.597533 4.842303 15 H 4.517533 3.306206 2.169737 4.189463 4.871399 16 H 4.841101 4.601885 3.435978 2.687059 4.063207 17 S 4.705976 3.699032 2.646369 4.220755 4.924505 18 O 4.845390 4.157741 2.884484 3.496515 4.582299 19 O 4.410148 3.575659 3.003808 4.392656 4.768999 6 7 8 9 10 6 H 0.000000 7 H 2.482633 0.000000 8 H 4.307527 4.987125 0.000000 9 H 2.483683 4.308505 2.486340 0.000000 10 C 3.880893 3.420688 2.162034 3.403741 0.000000 11 C 5.364271 4.644446 2.759257 4.675730 1.496370 12 H 5.959784 4.978825 3.515427 5.418095 2.180687 13 C 4.668478 2.758290 4.637135 5.362102 2.478453 14 H 4.745845 2.445361 5.551527 5.910286 3.427404 15 H 5.433546 3.556275 4.937070 5.949098 2.838115 16 H 5.907143 5.553935 2.463652 4.753570 2.191562 17 S 5.601311 4.042954 4.866297 5.924699 3.012229 18 O 5.875578 4.848915 3.811595 5.487702 2.404091 19 O 5.129497 3.809236 5.107053 5.671042 3.502339 11 12 13 14 15 11 C 0.000000 12 H 1.106787 0.000000 13 C 2.792490 2.852480 0.000000 14 H 3.890917 3.918567 1.102152 0.000000 15 H 2.797936 2.422213 1.101972 1.766057 0.000000 16 H 1.107466 1.804885 3.884620 4.977332 3.887325 17 S 2.737585 3.138031 1.854110 2.457699 2.453372 18 O 1.441740 2.063053 2.672664 3.657704 2.893017 19 O 3.660828 4.321164 2.647635 2.898850 3.575714 16 17 18 19 16 H 0.000000 17 S 3.582207 0.000000 18 O 2.007163 1.684147 0.000000 19 O 4.366958 1.456870 2.675426 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8331778 0.8510415 0.7031991 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3491911098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000540 -0.000145 -0.000082 Rot= 1.000000 0.000128 -0.000075 0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727364278126E-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=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.92D-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 -0.001519598 0.000161618 0.001448694 2 6 -0.000554844 -0.000359615 -0.000324030 3 6 0.000046791 -0.000783795 -0.001343537 4 6 -0.000156784 -0.000578760 -0.000652355 5 6 -0.001400372 0.000198018 0.001465278 6 1 -0.000181488 0.000067642 0.000249921 7 1 -0.000045819 -0.000034074 -0.000038977 8 1 0.000005957 -0.000060767 -0.000089046 9 1 -0.000164690 0.000063704 0.000273444 10 6 0.000470602 -0.000903622 -0.001905656 11 6 0.000163830 -0.000403387 -0.001960188 12 1 -0.000156170 0.000091482 -0.000204983 13 6 -0.000332226 -0.000737887 -0.000297749 14 1 -0.000039777 -0.000073041 -0.000059889 15 1 -0.000138532 -0.000109404 0.000016221 16 1 0.000034557 -0.000139311 -0.000280617 17 16 0.002313660 -0.000131471 0.003290521 18 8 0.002315228 0.000269510 0.001274609 19 8 -0.000660328 0.003463162 -0.000861660 ------------------------------------------------------------------- Cartesian Forces: Max 0.003463162 RMS 0.001014292 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 = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006852439 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 6.36998 # 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 -2.638938 -1.128259 -0.149582 2 6 0 -1.473336 -1.399152 0.569652 3 6 0 -0.513880 -0.391736 0.741913 4 6 0 -1.942175 1.171615 -0.462405 5 6 0 -2.877501 0.153693 -0.659694 6 1 0 -3.364122 -1.922800 -0.322452 7 1 0 -1.293967 -2.397768 0.962936 8 1 0 -2.126076 2.167150 -0.863405 9 1 0 -3.787624 0.353296 -1.222331 10 6 0 -0.749857 0.895606 0.215126 11 6 0 0.372893 1.883976 0.266771 12 1 0 0.629986 2.188019 1.299689 13 6 0 0.827318 -0.670179 1.313065 14 1 0 0.955564 -1.716659 1.634671 15 1 0 1.065029 -0.042922 2.187476 16 1 0 0.197783 2.789579 -0.346521 17 16 0 2.004394 -0.287434 -0.065498 18 8 0 1.560402 1.316931 -0.320642 19 8 0 1.668434 -1.218518 -1.134832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396176 0.000000 3 C 2.419319 1.401827 0.000000 4 C 2.423378 2.809590 2.436078 0.000000 5 C 1.400189 2.427817 2.801553 1.396396 0.000000 6 H 1.089527 2.155255 3.406011 3.408361 2.159248 7 H 2.158309 1.088154 2.163690 3.897726 3.413277 8 H 3.410615 3.898491 3.424050 1.088903 2.158737 9 H 2.159925 3.411481 3.889824 2.157038 1.088451 10 C 2.792431 2.432082 1.410829 1.398875 2.417150 11 C 4.279958 3.778787 2.488171 2.529564 3.797009 12 H 4.876880 4.221933 2.876575 3.279339 4.503347 13 C 3.790001 2.525287 1.484101 3.770224 4.277409 14 H 4.055887 2.671073 2.170646 4.597472 4.843007 15 H 4.512114 3.301517 2.168934 4.188108 4.867091 16 H 4.840995 4.601900 3.436848 2.685267 4.062431 17 S 4.719597 3.705933 2.646600 4.226318 4.937668 18 O 4.862374 4.168129 2.889847 3.508456 4.600333 19 O 4.419539 3.578913 2.994701 4.381939 4.772237 6 7 8 9 10 6 H 0.000000 7 H 2.482611 0.000000 8 H 4.307328 4.986622 0.000000 9 H 2.483898 4.308372 2.485887 0.000000 10 C 3.881595 3.420758 2.161951 3.404175 0.000000 11 C 5.366936 4.647193 2.757232 4.676570 1.496700 12 H 5.956767 4.984420 3.503610 5.407594 2.179582 13 C 4.670347 2.758080 4.637886 5.364086 2.478836 14 H 4.746842 2.444489 5.551654 5.911430 3.427462 15 H 5.426883 3.551009 4.937149 5.944074 2.839861 16 H 5.907136 5.554149 2.460672 4.752472 2.191028 17 S 5.617954 4.048502 4.870566 5.941066 3.010686 18 O 5.894641 4.857364 3.821987 5.508450 2.408705 19 O 5.146124 3.816685 5.092615 5.678629 3.484255 11 12 13 14 15 11 C 0.000000 12 H 1.107005 0.000000 13 C 2.797310 2.865033 0.000000 14 H 3.895540 3.932522 1.102270 0.000000 15 H 2.807329 2.440190 1.102067 1.766062 0.000000 16 H 1.107659 1.805182 3.888504 4.980516 3.898246 17 S 2.736279 3.143343 1.852684 2.456278 2.453178 18 O 1.441102 2.061539 2.674886 3.659474 2.895729 19 O 3.642580 4.313904 2.645818 2.902839 3.575452 16 17 18 19 16 H 0.000000 17 S 3.579222 0.000000 18 O 2.006513 1.684106 0.000000 19 O 4.341554 1.457141 2.665160 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8414033 0.8483711 0.7013634 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3147860344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732411129470E-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=7.48D-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=7.52D-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 -0.001394799 0.000163862 0.001380612 2 6 -0.000560601 -0.000271514 -0.000191793 3 6 -0.000007020 -0.000663588 -0.001185267 4 6 -0.000183690 -0.000536761 -0.000640893 5 6 -0.001263525 0.000174146 0.001308154 6 1 -0.000162007 0.000064974 0.000235722 7 1 -0.000047496 -0.000024195 -0.000020319 8 1 0.000001866 -0.000058922 -0.000089169 9 1 -0.000143399 0.000054922 0.000243704 10 6 0.000370505 -0.000790613 -0.001728170 11 6 0.000104601 -0.000345515 -0.001762497 12 1 -0.000157465 0.000087906 -0.000199840 13 6 -0.000320127 -0.000626894 -0.000335366 14 1 -0.000038000 -0.000060213 -0.000050314 15 1 -0.000117462 -0.000086019 0.000002312 16 1 0.000038658 -0.000138629 -0.000257663 17 16 0.002001381 -0.000214101 0.002670009 18 8 0.002114731 0.000259927 0.001510066 19 8 -0.000236152 0.003011228 -0.000889288 ------------------------------------------------------------------- Cartesian Forces: Max 0.003011228 RMS 0.000899309 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 = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008206536 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 6.63559 # 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 -2.648184 -1.127078 -0.140415 2 6 0 -1.477053 -1.400863 0.568874 3 6 0 -0.513979 -0.395817 0.734284 4 6 0 -1.943295 1.168377 -0.466707 5 6 0 -2.885849 0.154592 -0.651275 6 1 0 -3.378348 -1.918919 -0.304342 7 1 0 -1.297851 -2.399535 0.962090 8 1 0 -2.125862 2.162993 -0.870673 9 1 0 -3.800792 0.357343 -1.204888 10 6 0 -0.747509 0.890497 0.203900 11 6 0 0.373132 1.881738 0.255276 12 1 0 0.617755 2.196506 1.288254 13 6 0 0.825166 -0.674271 1.310602 14 1 0 0.952477 -1.721385 1.630819 15 1 0 1.056501 -0.048774 2.188146 16 1 0 0.199644 2.780974 -0.368090 17 16 0 2.009247 -0.287909 -0.059179 18 8 0 1.571031 1.318075 -0.312613 19 8 0 1.668022 -1.204368 -1.139704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396280 0.000000 3 C 2.419643 1.401781 0.000000 4 C 2.423314 2.809058 2.435576 0.000000 5 C 1.400051 2.427533 2.801516 1.396508 0.000000 6 H 1.089506 2.155414 3.406346 3.408392 2.159252 7 H 2.158254 1.088153 2.163617 3.897186 3.412954 8 H 3.410376 3.897989 3.423677 1.088935 2.158562 9 H 2.159888 3.411347 3.889830 2.157077 1.088446 10 C 2.793157 2.432236 1.410832 1.398870 2.417722 11 C 4.282276 3.781137 2.490716 2.529027 3.798134 12 H 4.873773 4.224547 2.882333 3.270462 4.495156 13 C 3.791391 2.525532 1.484247 3.770751 4.278740 14 H 4.056504 2.670782 2.170576 4.597373 4.843552 15 H 4.506620 3.296829 2.168078 4.186703 4.862694 16 H 4.840954 4.601846 3.437512 2.683726 4.061816 17 S 4.733125 3.713140 2.647244 4.231955 4.950592 18 O 4.879570 4.178572 2.894941 3.520887 4.618676 19 O 4.431047 3.584598 2.987761 4.373152 4.777351 6 7 8 9 10 6 H 0.000000 7 H 2.482602 0.000000 8 H 4.307140 4.986109 0.000000 9 H 2.484112 4.308234 2.485450 0.000000 10 C 3.882324 3.420824 2.161900 3.404626 0.000000 11 C 5.369522 4.649845 2.755329 4.677339 1.497008 12 H 5.953313 4.989942 3.491350 5.396466 2.178401 13 C 4.671908 2.757752 4.638599 5.365763 2.479233 14 H 4.747622 2.443575 5.551759 5.912352 3.427532 15 H 5.420131 3.545738 4.937177 5.938931 2.841463 16 H 5.907207 5.554237 2.458144 4.751601 2.190474 17 S 5.634402 4.054486 4.874892 5.956976 3.009577 18 O 5.913929 4.865797 3.833059 5.529525 2.413553 19 O 5.164713 3.826535 5.079868 5.687804 3.468215 11 12 13 14 15 11 C 0.000000 12 H 1.107232 0.000000 13 C 2.802005 2.878347 0.000000 14 H 3.900032 3.947057 1.102358 0.000000 15 H 2.816000 2.458371 1.102200 1.766086 0.000000 16 H 1.107840 1.805518 3.892044 4.983336 3.908455 17 S 2.735530 3.150261 1.851385 2.455140 2.452627 18 O 1.440548 2.059891 2.675927 3.660308 2.895999 19 O 3.625846 4.308595 2.644884 2.907767 3.575464 16 17 18 19 16 H 0.000000 17 S 3.576050 0.000000 18 O 2.005955 1.683878 0.000000 19 O 4.316767 1.457349 2.656352 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8493897 0.8455125 0.6993965 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2655292284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736955650523E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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=7.66D-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=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-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=5.88D-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 -0.001277129 0.000169020 0.001311312 2 6 -0.000560784 -0.000193965 -0.000074199 3 6 -0.000044792 -0.000565159 -0.001048688 4 6 -0.000197489 -0.000494789 -0.000620006 5 6 -0.001127605 0.000153913 0.001154699 6 1 -0.000144345 0.000063383 0.000221996 7 1 -0.000049110 -0.000015325 -0.000003229 8 1 -0.000001126 -0.000056360 -0.000087056 9 1 -0.000123783 0.000047317 0.000213975 10 6 0.000291885 -0.000693305 -0.001560516 11 6 0.000057801 -0.000291458 -0.001585792 12 1 -0.000155596 0.000083399 -0.000196514 13 6 -0.000300375 -0.000559537 -0.000372784 14 1 -0.000036046 -0.000052809 -0.000047714 15 1 -0.000099075 -0.000072889 -0.000007235 16 1 0.000041734 -0.000137787 -0.000234768 17 16 0.001738497 -0.000244205 0.002153689 18 8 0.001898403 0.000257084 0.001661931 19 8 0.000088935 0.002603471 -0.000879102 ------------------------------------------------------------------- Cartesian Forces: Max 0.002603471 RMS 0.000801647 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 = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009820607 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 6.90122 # 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 -2.657546 -1.125728 -0.130804 2 6 0 -1.481167 -1.402226 0.568828 3 6 0 -0.514309 -0.399652 0.726824 4 6 0 -1.944579 1.165108 -0.471283 5 6 0 -2.894091 0.155452 -0.643097 6 1 0 -3.392644 -1.914823 -0.285523 7 1 0 -1.302324 -2.400756 0.962565 8 1 0 -2.125810 2.158686 -0.878472 9 1 0 -3.813531 0.361158 -1.188090 10 6 0 -0.745458 0.885525 0.192703 11 6 0 0.373031 1.879631 0.243830 12 1 0 0.604506 2.205701 1.276581 13 6 0 0.822962 -0.678401 1.307633 14 1 0 0.949249 -1.726093 1.626598 15 1 0 1.048532 -0.054510 2.188016 16 1 0 0.201709 2.771984 -0.390240 17 16 0 2.013929 -0.288476 -0.053528 18 8 0 1.581613 1.319298 -0.303120 19 8 0 1.669170 -1.190859 -1.144936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396353 0.000000 3 C 2.419953 1.401760 0.000000 4 C 2.423257 2.808520 2.435078 0.000000 5 C 1.399935 2.427236 2.801461 1.396602 0.000000 6 H 1.089486 2.155554 3.406670 3.408427 2.159272 7 H 2.158189 1.088153 2.163552 3.896639 3.412634 8 H 3.410150 3.897478 3.423303 1.088966 2.158380 9 H 2.159858 3.411188 3.889806 2.157112 1.088441 10 C 2.793899 2.432394 1.410814 1.398904 2.418303 11 C 4.284498 3.783419 2.493148 2.528486 3.799147 12 H 4.870332 4.227066 2.888226 3.261241 4.486520 13 C 3.792510 2.525622 1.484363 3.771252 4.279852 14 H 4.056830 2.670335 2.170493 4.597215 4.843861 15 H 4.501049 3.292034 2.167182 4.185457 4.858349 16 H 4.840950 4.601729 3.437992 2.682381 4.061299 17 S 4.746539 3.720680 2.648263 4.237594 4.963196 18 O 4.896766 4.188987 2.899735 3.533565 4.637030 19 O 4.444454 3.592532 2.982796 4.366184 4.784114 6 7 8 9 10 6 H 0.000000 7 H 2.482598 0.000000 8 H 4.306964 4.985585 0.000000 9 H 2.484324 4.308091 2.485030 0.000000 10 C 3.883071 3.420881 2.161880 3.405088 0.000000 11 C 5.372002 4.652430 2.753477 4.677976 1.497291 12 H 5.949462 4.995403 3.478662 5.384793 2.177168 13 C 4.673138 2.757248 4.639329 5.367158 2.479692 14 H 4.748037 2.442476 5.551835 5.912965 3.427628 15 H 5.413243 3.540215 4.937412 5.933846 2.843122 16 H 5.907326 5.554227 2.455982 4.750874 2.189903 17 S 5.650651 4.060997 4.879198 5.972315 3.008841 18 O 5.933219 4.874203 3.844553 5.550567 2.418525 19 O 5.185043 3.838643 5.068760 5.698301 3.454139 11 12 13 14 15 11 C 0.000000 12 H 1.107464 0.000000 13 C 2.806714 2.892530 0.000000 14 H 3.904526 3.962369 1.102428 0.000000 15 H 2.824370 2.477181 1.102360 1.766137 0.000000 16 H 1.108011 1.805883 3.895367 4.985895 3.918365 17 S 2.735262 3.158573 1.850190 2.454202 2.451786 18 O 1.440069 2.058132 2.675982 3.660342 2.894354 19 O 3.610617 4.305099 2.644575 2.913101 3.575619 16 17 18 19 16 H 0.000000 17 S 3.572665 0.000000 18 O 2.005498 1.683488 0.000000 19 O 4.292683 1.457506 2.649001 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570971 0.8425125 0.6973248 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2031312046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000578 -0.000101 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741063097382E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-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=7.62D-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=7.38D-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 -0.001167687 0.000175763 0.001239132 2 6 -0.000555969 -0.000128500 0.000025086 3 6 -0.000071722 -0.000486374 -0.000926924 4 6 -0.000199355 -0.000454957 -0.000593082 5 6 -0.000997836 0.000137939 0.001009956 6 1 -0.000128411 0.000062516 0.000208254 7 1 -0.000050372 -0.000007710 0.000011207 8 1 -0.000002724 -0.000053534 -0.000083729 9 1 -0.000106240 0.000041048 0.000185553 10 6 0.000231092 -0.000611410 -0.001401453 11 6 0.000024130 -0.000245603 -0.001427881 12 1 -0.000150604 0.000077720 -0.000194010 13 6 -0.000276391 -0.000519779 -0.000403181 14 1 -0.000033696 -0.000048860 -0.000048986 15 1 -0.000083274 -0.000066346 -0.000013298 16 1 0.000043959 -0.000136731 -0.000212084 17 16 0.001519502 -0.000236891 0.001732370 18 8 0.001676899 0.000254491 0.001737155 19 8 0.000328699 0.002247218 -0.000844084 ------------------------------------------------------------------- Cartesian Forces: Max 0.002247218 RMS 0.000718119 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 = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011655870 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 7.16688 # 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 -2.666987 -1.124181 -0.120808 2 6 0 -1.485671 -1.403244 0.569515 3 6 0 -0.514839 -0.403288 0.719564 4 6 0 -1.945958 1.161817 -0.476088 5 6 0 -2.902148 0.156292 -0.635238 6 1 0 -3.406974 -1.910466 -0.266099 7 1 0 -1.307409 -2.401442 0.964362 8 1 0 -2.125827 2.154260 -0.886719 9 1 0 -3.825724 0.364769 -1.172113 10 6 0 -0.743667 0.880669 0.181625 11 6 0 0.372628 1.877640 0.232453 12 1 0 0.590457 2.215501 1.264632 13 6 0 0.820745 -0.682695 1.304156 14 1 0 0.945930 -1.731006 1.621725 15 1 0 1.041127 -0.060493 2.187268 16 1 0 0.203944 2.762630 -0.412824 17 16 0 2.018460 -0.289056 -0.048490 18 8 0 1.591980 1.320595 -0.292414 19 8 0 1.671719 -1.177991 -1.150413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396399 0.000000 3 C 2.420259 1.401764 0.000000 4 C 2.423200 2.807969 2.434592 0.000000 5 C 1.399840 2.426931 2.801404 1.396678 0.000000 6 H 1.089466 2.155675 3.406988 3.408459 2.159307 7 H 2.158110 1.088155 2.163496 3.896082 3.412318 8 H 3.409934 3.896954 3.422934 1.088996 2.158191 9 H 2.159836 3.411010 3.889771 2.157141 1.088435 10 C 2.794646 2.432547 1.410774 1.398977 2.418890 11 C 4.286605 3.785641 2.495497 2.527899 3.800011 12 H 4.866607 4.229516 2.894276 3.251731 4.477514 13 C 3.793377 2.525558 1.484453 3.771756 4.280781 14 H 4.056824 2.669692 2.170386 4.596984 4.843912 15 H 4.495415 3.287067 2.166263 4.184517 4.854169 16 H 4.840952 4.601553 3.438312 2.681172 4.060822 17 S 4.759839 3.728575 2.649634 4.243169 4.975439 18 O 4.913775 4.199304 2.904231 3.546259 4.655139 19 O 4.459523 3.602499 2.979599 4.360849 4.792283 6 7 8 9 10 6 H 0.000000 7 H 2.482593 0.000000 8 H 4.306798 4.985050 0.000000 9 H 2.484534 4.307942 2.484628 0.000000 10 C 3.883825 3.420925 2.161888 3.405560 0.000000 11 C 5.374355 4.654971 2.751607 4.678434 1.497547 12 H 5.945267 5.000822 3.465582 5.372671 2.175906 13 C 4.674049 2.756554 4.640101 5.368312 2.480235 14 H 4.748037 2.441136 5.551871 5.913247 3.427750 15 H 5.406202 3.534284 4.938028 5.928957 2.844974 16 H 5.907461 5.554140 2.454083 4.750209 2.189318 17 S 5.666715 4.068101 4.883394 5.987028 3.008413 18 O 5.952310 4.882571 3.856201 5.571265 2.423529 19 O 5.206885 3.852831 5.059129 5.709856 3.441873 11 12 13 14 15 11 C 0.000000 12 H 1.107697 0.000000 13 C 2.811525 2.907600 0.000000 14 H 3.909101 3.978542 1.102487 0.000000 15 H 2.832764 2.496900 1.102538 1.766215 0.000000 16 H 1.108172 1.806267 3.898555 4.988256 3.928280 17 S 2.735373 3.168011 1.849087 2.453397 2.450722 18 O 1.439654 2.056283 2.675259 3.659724 2.891309 19 O 3.596781 4.303180 2.644690 2.918449 3.575830 16 17 18 19 16 H 0.000000 17 S 3.569033 0.000000 18 O 2.005145 1.682962 0.000000 19 O 4.269297 1.457624 2.643001 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8645148 0.8394107 0.6951758 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1295765777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000581 -0.000100 -0.000124 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744785269538E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-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=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 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=7.25D-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 -0.001066039 0.000182969 0.001163814 2 6 -0.000545834 -0.000075143 0.000104947 3 6 -0.000090768 -0.000424297 -0.000816824 4 6 -0.000191770 -0.000417885 -0.000562049 5 6 -0.000876943 0.000125850 0.000877103 6 1 -0.000114003 0.000062069 0.000194346 7 1 -0.000051069 -0.000001371 0.000022608 8 1 -0.000003090 -0.000050663 -0.000079688 9 1 -0.000090791 0.000036023 0.000159316 10 6 0.000184687 -0.000543091 -0.001251464 11 6 0.000002311 -0.000208983 -0.001286423 12 1 -0.000142940 0.000070960 -0.000191504 13 6 -0.000250702 -0.000495872 -0.000423112 14 1 -0.000030995 -0.000046822 -0.000051873 15 1 -0.000069908 -0.000063676 -0.000016763 16 1 0.000045433 -0.000135255 -0.000189861 17 16 0.001336133 -0.000207379 0.001395195 18 8 0.001458443 0.000248698 0.001746645 19 8 0.000497846 0.001943868 -0.000794412 ------------------------------------------------------------------- Cartesian Forces: Max 0.001943868 RMS 0.000645697 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 = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013665009 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.43256 # 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 -2.676477 -1.122419 -0.110488 2 6 0 -1.490545 -1.403936 0.570908 3 6 0 -0.515543 -0.406774 0.712534 4 6 0 -1.947369 1.158512 -0.481083 5 6 0 -2.909971 0.157137 -0.627744 6 1 0 -3.421313 -1.905808 -0.246182 7 1 0 -1.313107 -2.401624 0.967422 8 1 0 -2.125819 2.149733 -0.895348 9 1 0 -3.837307 0.368221 -1.157055 10 6 0 -0.742092 0.875897 0.170735 11 6 0 0.371972 1.875730 0.221155 12 1 0 0.575832 2.225785 1.252371 13 6 0 0.818546 -0.687245 1.300204 14 1 0 0.942566 -1.736278 1.616033 15 1 0 1.034261 -0.066982 2.186065 16 1 0 0.206326 2.752926 -0.435708 17 16 0 2.022863 -0.289589 -0.043986 18 8 0 1.601996 1.321948 -0.280759 19 8 0 1.675502 -1.165704 -1.156051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420568 1.401791 0.000000 4 C 2.423136 2.807404 2.434126 0.000000 5 C 1.399763 2.426620 2.801362 1.396734 0.000000 6 H 1.089446 2.155778 3.407307 3.408482 2.159352 7 H 2.158016 1.088158 2.163447 3.895514 3.412006 8 H 3.409722 3.896414 3.422573 1.089026 2.157995 9 H 2.159823 3.410819 3.889742 2.157165 1.088429 10 C 2.795389 2.432686 1.410715 1.399082 2.419480 11 C 4.288581 3.787810 2.497791 2.527228 3.800703 12 H 4.862650 4.231924 2.900499 3.241987 4.468217 13 C 3.794023 2.525355 1.484525 3.772279 4.281566 14 H 4.056498 2.668851 2.170247 4.596676 4.843718 15 H 4.489731 3.281894 2.165328 4.183974 4.850229 16 H 4.840932 4.601321 3.438497 2.680040 4.060333 17 S 4.773032 3.736831 2.651333 4.248623 4.987303 18 O 4.930441 4.209464 2.908450 3.558768 4.672796 19 O 4.476024 3.614276 2.977963 4.356920 4.801622 6 7 8 9 10 6 H 0.000000 7 H 2.482580 0.000000 8 H 4.306638 4.984502 0.000000 9 H 2.484743 4.307787 2.484243 0.000000 10 C 3.884576 3.420952 2.161919 3.406041 0.000000 11 C 5.376565 4.657485 2.749658 4.678683 1.497780 12 H 5.940782 5.006217 3.452159 5.360193 2.174639 13 C 4.674678 2.755682 4.640924 5.369273 2.480868 14 H 4.747635 2.439558 5.551856 5.913216 3.427888 15 H 5.399005 3.527858 4.939134 5.924359 2.847105 16 H 5.907579 5.553993 2.452349 4.749540 2.188723 17 S 5.682615 4.075824 4.887400 6.001103 3.008229 18 O 5.971033 4.890886 3.867758 5.591378 2.428488 19 O 5.230023 3.868904 5.050755 5.722236 3.431218 11 12 13 14 15 11 C 0.000000 12 H 1.107928 0.000000 13 C 2.816490 2.923516 0.000000 14 H 3.913804 3.995584 1.102542 0.000000 15 H 2.841413 2.517682 1.102729 1.766322 0.000000 16 H 1.108323 1.806661 3.901664 4.990455 3.938407 17 S 2.735754 3.178294 1.848069 2.452675 2.449494 18 O 1.439289 2.054367 2.673966 3.658608 2.887329 19 O 3.584160 4.302554 2.645086 2.923559 3.576048 16 17 18 19 16 H 0.000000 17 S 3.565130 0.000000 18 O 2.004895 1.682332 0.000000 19 O 4.246532 1.457712 2.638171 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8716543 0.8362400 0.6929760 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0469434892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748162460323E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-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=2.20D-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 -0.000971050 0.000189452 0.001085861 2 6 -0.000530145 -0.000032922 0.000165837 3 6 -0.000103738 -0.000375323 -0.000716923 4 6 -0.000177939 -0.000383520 -0.000528036 5 6 -0.000766143 0.000116864 0.000757707 6 1 -0.000100862 0.000061767 0.000180286 7 1 -0.000051046 0.000003775 0.000031004 8 1 -0.000002596 -0.000047841 -0.000075164 9 1 -0.000077291 0.000032019 0.000135747 10 6 0.000149476 -0.000485814 -0.001111304 11 6 -0.000009788 -0.000180766 -0.001159223 12 1 -0.000133250 0.000063390 -0.000188472 13 6 -0.000225077 -0.000479650 -0.000431674 14 1 -0.000028108 -0.000045569 -0.000054945 15 1 -0.000058736 -0.000063011 -0.000018434 16 1 0.000046256 -0.000133200 -0.000168376 17 16 0.001180319 -0.000168127 0.001129661 18 8 0.001249463 0.000238531 0.001703610 19 8 0.000610255 0.001689946 -0.000737161 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703610 RMS 0.000581811 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 = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015811965 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 7.69826 # 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 -2.685992 -1.120427 -0.099904 2 6 0 -1.495763 -1.404331 0.572958 3 6 0 -0.516400 -0.410160 0.705755 4 6 0 -1.948759 1.155195 -0.486231 5 6 0 -2.917531 0.158008 -0.620631 6 1 0 -3.435640 -1.900819 -0.225877 7 1 0 -1.319394 -2.401349 0.971643 8 1 0 -2.125707 2.145118 -0.904305 9 1 0 -3.848257 0.371562 -1.142945 10 6 0 -0.740695 0.871180 0.160086 11 6 0 0.371115 1.873863 0.209932 12 1 0 0.560836 2.236434 1.239764 13 6 0 0.816381 -0.692108 1.295823 14 1 0 0.939198 -1.742004 1.609443 15 1 0 1.027892 -0.074146 2.184548 16 1 0 0.208840 2.742877 -0.458783 17 16 0 2.027161 -0.290035 -0.039928 18 8 0 1.611560 1.323326 -0.268408 19 8 0 1.680359 -1.153901 -1.161794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420887 1.401842 0.000000 4 C 2.423059 2.806823 2.433684 0.000000 5 C 1.399701 2.426310 2.801347 1.396770 0.000000 6 H 1.089427 2.155866 3.407633 3.408492 2.159406 7 H 2.157907 1.088164 2.163406 3.894932 3.411698 8 H 3.409511 3.895859 3.422223 1.089057 2.157792 9 H 2.159820 3.410622 3.889736 2.157184 1.088424 10 C 2.796118 2.432805 1.410637 1.399217 2.420072 11 C 4.290417 3.789930 2.500057 2.526449 3.801209 12 H 4.858510 4.234312 2.906899 3.232059 4.458696 13 C 3.794487 2.525036 1.484581 3.772830 4.282242 14 H 4.055888 2.667838 2.170075 4.596293 4.843309 15 H 4.484012 3.276499 2.164387 4.183873 4.846575 16 H 4.840864 4.601031 3.438570 2.678941 4.059796 17 S 4.786122 3.745434 2.653333 4.253918 4.998794 18 O 4.946644 4.219415 2.912419 3.570937 4.689851 19 O 4.493746 3.627648 2.977691 4.354171 4.811919 6 7 8 9 10 6 H 0.000000 7 H 2.482555 0.000000 8 H 4.306483 4.983942 0.000000 9 H 2.484951 4.307628 2.483873 0.000000 10 C 3.885315 3.420959 2.161967 3.406530 0.000000 11 C 5.378618 4.659984 2.747585 4.678705 1.497991 12 H 5.936058 5.011605 3.438443 5.347443 2.173386 13 C 4.675065 2.754656 4.641799 5.370087 2.481584 14 H 4.746876 2.437778 5.551782 5.912912 3.428033 15 H 5.391660 3.520903 4.940783 5.920109 2.849559 16 H 5.907655 5.553798 2.450697 4.748816 2.188119 17 S 5.698367 4.084158 4.891159 6.014556 3.008231 18 O 5.989253 4.899124 3.879030 5.610728 2.433341 19 O 5.254262 3.886669 5.043408 5.735241 3.421962 11 12 13 14 15 11 C 0.000000 12 H 1.108154 0.000000 13 C 2.821636 2.940205 0.000000 14 H 3.918653 4.013451 1.102598 0.000000 15 H 2.850474 2.539594 1.102926 1.766455 0.000000 16 H 1.108467 1.807055 3.904724 4.992508 3.948881 17 S 2.736307 3.189164 1.847127 2.451999 2.448150 18 O 1.438960 2.052406 2.672285 3.657136 2.882810 19 O 3.572549 4.302928 2.645673 2.928299 3.576253 16 17 18 19 16 H 0.000000 17 S 3.560939 0.000000 18 O 2.004742 1.681625 0.000000 19 O 4.224271 1.457778 2.634298 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8785402 0.8330268 0.6907484 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9572185242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000576 -0.000109 -0.000155 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751226001407E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-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=2.35D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-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 -0.000881589 0.000194205 0.001006010 2 6 -0.000508861 -0.000000353 0.000209198 3 6 -0.000111894 -0.000335991 -0.000626458 4 6 -0.000160895 -0.000351495 -0.000491687 5 6 -0.000665830 0.000109964 0.000652153 6 1 -0.000088742 0.000061372 0.000166144 7 1 -0.000050217 0.000007858 0.000036645 8 1 -0.000001652 -0.000045093 -0.000070257 9 1 -0.000065541 0.000028781 0.000115017 10 6 0.000122612 -0.000436872 -0.000981569 11 6 -0.000014482 -0.000159257 -0.001044404 12 1 -0.000122227 0.000055341 -0.000184707 13 6 -0.000200599 -0.000465738 -0.000429639 14 1 -0.000025214 -0.000044351 -0.000057405 15 1 -0.000049467 -0.000063135 -0.000018965 16 1 0.000046547 -0.000130524 -0.000147861 17 16 0.001045372 -0.000127880 0.000922596 18 8 0.001054705 0.000224316 0.001621857 19 8 0.000677974 0.001478853 -0.000676667 ------------------------------------------------------------------- Cartesian Forces: Max 0.001621857 RMS 0.000524476 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 = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018087192 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 7.96398 # 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 -2.695509 -1.118201 -0.089111 2 6 0 -1.501290 -1.404455 0.575603 3 6 0 -0.517392 -0.413485 0.699236 4 6 0 -1.950092 1.151867 -0.491497 5 6 0 -2.924820 0.158923 -0.613892 6 1 0 -3.449929 -1.895482 -0.205281 7 1 0 -1.326224 -2.400662 0.976903 8 1 0 -2.125438 2.140427 -0.913535 9 1 0 -3.858584 0.374835 -1.129763 10 6 0 -0.739443 0.866492 0.149707 11 6 0 0.370106 1.872002 0.198769 12 1 0 0.545642 2.247348 1.226776 13 6 0 0.814260 -0.697315 1.291067 14 1 0 0.935852 -1.748232 1.601936 15 1 0 1.021966 -0.082082 2.182828 16 1 0 0.211482 2.732480 -0.481977 17 16 0 2.031369 -0.290378 -0.036226 18 8 0 1.620609 1.324702 -0.255581 19 8 0 1.686146 -1.142475 -1.167605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421221 1.401914 0.000000 4 C 2.422968 2.806228 2.433270 0.000000 5 C 1.399652 2.426003 2.801368 1.396787 0.000000 6 H 1.089409 2.155942 3.407968 3.408485 2.159464 7 H 2.157784 1.088171 2.163373 3.894339 3.411395 8 H 3.409298 3.895290 3.421886 1.089088 2.157581 9 H 2.159828 3.410423 3.889762 2.157198 1.088419 10 C 2.796826 2.432900 1.410542 1.399375 2.420662 11 C 4.292108 3.792005 2.502313 2.525546 3.801525 12 H 4.854230 4.236700 2.913481 3.221992 4.449010 13 C 3.794801 2.524620 1.484628 3.773414 4.282842 14 H 4.055041 2.666683 2.169870 4.595837 4.842718 15 H 4.478266 3.270881 2.163445 4.184229 4.843226 16 H 4.840732 4.600685 3.438549 2.677841 4.059185 17 S 4.799111 3.754355 2.655606 4.259035 5.009928 18 O 4.962294 4.229116 2.916165 3.582658 4.706204 19 O 4.512498 3.642411 2.978607 4.352397 4.822991 6 7 8 9 10 6 H 0.000000 7 H 2.482517 0.000000 8 H 4.306328 4.983371 0.000000 9 H 2.485157 4.307467 2.483518 0.000000 10 C 3.886033 3.420945 2.162030 3.407023 0.000000 11 C 5.380508 4.662477 2.745362 4.678496 1.498185 12 H 5.931140 5.017003 3.424475 5.334490 2.172162 13 C 4.675251 2.753500 4.642722 5.370791 2.482376 14 H 4.745818 2.435841 5.551645 5.912377 3.428173 15 H 5.384174 3.513412 4.942991 5.916231 2.852356 16 H 5.907667 5.553560 2.449074 4.748005 2.187509 17 S 5.713980 4.093063 4.894642 6.027427 3.008375 18 O 6.006869 4.907258 3.889882 5.629209 2.438045 19 O 5.279428 3.905935 5.036881 5.748712 3.413904 11 12 13 14 15 11 C 0.000000 12 H 1.108376 0.000000 13 C 2.826973 2.957589 0.000000 14 H 3.923652 4.032080 1.102657 0.000000 15 H 2.860044 2.562648 1.103128 1.766609 0.000000 16 H 1.108603 1.807444 3.907752 4.994416 3.959777 17 S 2.736952 3.200408 1.846255 2.451341 2.446729 18 O 1.438656 2.050418 2.670369 3.655433 2.878064 19 O 3.561742 4.304034 2.646397 2.932617 3.576446 16 17 18 19 16 H 0.000000 17 S 3.556453 0.000000 18 O 2.004679 1.680869 0.000000 19 O 4.202380 1.457829 2.631167 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8852031 0.8297923 0.6885119 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8621733084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.754000787552E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-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=7.61D-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 -0.000796648 0.000196357 0.000925141 2 6 -0.000482416 0.000024096 0.000236907 3 6 -0.000116096 -0.000303202 -0.000544968 4 6 -0.000143252 -0.000321423 -0.000453495 5 6 -0.000575839 0.000104377 0.000559995 6 1 -0.000077451 0.000060693 0.000152015 7 1 -0.000048566 0.000011017 0.000039876 8 1 -0.000000609 -0.000042402 -0.000065016 9 1 -0.000055345 0.000026077 0.000097090 10 6 0.000101870 -0.000393963 -0.000862448 11 6 -0.000013886 -0.000142549 -0.000940457 12 1 -0.000110508 0.000047129 -0.000180259 13 6 -0.000177823 -0.000450825 -0.000418650 14 1 -0.000022444 -0.000042722 -0.000058880 15 1 -0.000041794 -0.000063295 -0.000018857 16 1 0.000046435 -0.000127318 -0.000128476 17 16 0.000926245 -0.000091875 0.000761382 18 8 0.000877247 0.000207182 0.001514376 19 8 0.000710880 0.001302648 -0.000615274 ------------------------------------------------------------------- Cartesian Forces: Max 0.001514376 RMS 0.000472274 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 = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020520086 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 8.22972 # 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 -2.705005 -1.115744 -0.078159 2 6 0 -1.507084 -1.404340 0.578777 3 6 0 -0.518501 -0.416776 0.692978 4 6 0 -1.951350 1.148534 -0.496843 5 6 0 -2.931839 0.159897 -0.607503 6 1 0 -3.464153 -1.889798 -0.184488 7 1 0 -1.333537 -2.399612 0.983069 8 1 0 -2.124989 2.135671 -0.922976 9 1 0 -3.868320 0.378076 -1.117452 10 6 0 -0.738310 0.861815 0.139614 11 6 0 0.368989 1.870117 0.187640 12 1 0 0.530384 2.258457 1.213368 13 6 0 0.812186 -0.702874 1.285988 14 1 0 0.932540 -1.754977 1.593538 15 1 0 1.016430 -0.090832 2.180991 16 1 0 0.214251 2.721729 -0.505255 17 16 0 2.035500 -0.290613 -0.032800 18 8 0 1.629110 1.326046 -0.242454 19 8 0 1.692733 -1.131322 -1.173457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396376 0.000000 3 C 2.421571 1.402006 0.000000 4 C 2.422859 2.805618 2.432884 0.000000 5 C 1.399613 2.425701 2.801429 1.396785 0.000000 6 H 1.089391 2.156006 3.408314 3.408460 2.159525 7 H 2.157648 1.088180 2.163348 3.893734 3.411095 8 H 3.409081 3.894708 3.421563 1.089119 2.157364 9 H 2.159845 3.410225 3.889824 2.157205 1.088415 10 C 2.797508 2.432968 1.410433 1.399554 2.421248 11 C 4.293652 3.794035 2.504572 2.524514 3.801654 12 H 4.849847 4.239111 2.920246 3.211815 4.439203 13 C 3.794995 2.524126 1.484668 3.774033 4.283387 14 H 4.054001 2.665418 2.169634 4.595311 4.841978 15 H 4.472503 3.265045 2.162507 4.185037 4.840185 16 H 4.840523 4.600278 3.438444 2.676722 4.058488 17 S 4.811994 3.763551 2.658118 4.263971 5.020727 18 O 4.977336 4.238530 2.919707 3.593872 4.721803 19 O 4.532109 3.658372 2.980555 4.351424 4.834689 6 7 8 9 10 6 H 0.000000 7 H 2.482463 0.000000 8 H 4.306173 4.982790 0.000000 9 H 2.485363 4.307303 2.483176 0.000000 10 C 3.886725 3.420908 2.162102 3.407518 0.000000 11 C 5.382232 4.664963 2.742975 4.678059 1.498363 12 H 5.926074 5.022434 3.410286 5.321387 2.170978 13 C 4.675271 2.752237 4.643690 5.371416 2.483236 14 H 4.744519 2.433790 5.551438 5.911653 3.428299 15 H 5.376560 3.505400 4.945750 5.912731 2.855498 16 H 5.907599 5.553277 2.447447 4.747091 2.186895 17 S 5.729449 4.102472 4.897850 6.039760 3.008627 18 O 6.023814 4.915253 3.900238 5.646769 2.442573 19 O 5.305357 3.926509 5.031002 5.762528 3.406864 11 12 13 14 15 11 C 0.000000 12 H 1.108592 0.000000 13 C 2.832503 2.975595 0.000000 14 H 3.928796 4.051408 1.102721 0.000000 15 H 2.870182 2.586830 1.103331 1.766782 0.000000 16 H 1.108734 1.807824 3.910752 4.996175 3.971134 17 S 2.737627 3.211863 1.845443 2.450685 2.445258 18 O 1.438366 2.048415 2.668336 3.653598 2.873326 19 O 3.551551 4.305646 2.647226 2.936511 3.576636 16 17 18 19 16 H 0.000000 17 S 3.551671 0.000000 18 O 2.004700 1.680087 0.000000 19 O 4.180718 1.457868 2.628587 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8916746 0.8265535 0.6862808 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7633156857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756507343132E-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=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.95D-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=9.04D-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 -0.000715746 0.000195575 0.000843953 2 6 -0.000451163 0.000041931 0.000251120 3 6 -0.000117096 -0.000274892 -0.000472020 4 6 -0.000126537 -0.000292842 -0.000413797 5 6 -0.000495803 0.000099199 0.000480387 6 1 -0.000066864 0.000059589 0.000138005 7 1 -0.000046137 0.000013371 0.000041072 8 1 0.000000282 -0.000039733 -0.000059488 9 1 -0.000046523 0.000023732 0.000081794 10 6 0.000085369 -0.000355090 -0.000753983 11 6 -0.000009691 -0.000128895 -0.000846220 12 1 -0.000098622 0.000039005 -0.000175358 13 6 -0.000156917 -0.000433084 -0.000400615 14 1 -0.000019875 -0.000040467 -0.000059260 15 1 -0.000035430 -0.000063051 -0.000018456 16 1 0.000046059 -0.000123771 -0.000110287 17 16 0.000819354 -0.000062568 0.000634921 18 8 0.000718571 0.000188552 0.001392386 19 8 0.000716769 0.001153437 -0.000554155 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392386 RMS 0.000424235 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 = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023178681 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 8.49546 # 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 -2.714454 -1.113065 -0.067095 2 6 0 -1.513097 -1.404010 0.582404 3 6 0 -0.519711 -0.420051 0.686972 4 6 0 -1.952530 1.145200 -0.502228 5 6 0 -2.938604 0.160937 -0.601428 6 1 0 -3.478276 -1.883778 -0.163584 7 1 0 -1.341256 -2.398241 0.990000 8 1 0 -2.124365 2.130866 -0.932561 9 1 0 -3.877514 0.381312 -1.105930 10 6 0 -0.737276 0.857139 0.129811 11 6 0 0.367800 1.868185 0.176511 12 1 0 0.515157 2.269723 1.199495 13 6 0 0.810157 -0.708777 1.280635 14 1 0 0.929269 -1.762223 1.584294 15 1 0 1.011237 -0.100397 2.179095 16 1 0 0.217157 2.710605 -0.528620 17 16 0 2.039562 -0.290746 -0.029582 18 8 0 1.637053 1.327338 -0.229155 19 8 0 1.700002 -1.120356 -1.179329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396337 0.000000 3 C 2.421938 1.402115 0.000000 4 C 2.422732 2.804996 2.432525 0.000000 5 C 1.399584 2.425405 2.801529 1.396767 0.000000 6 H 1.089373 2.156062 3.408673 3.408415 2.159586 7 H 2.157499 1.088190 2.163330 3.893119 3.410800 8 H 3.408859 3.894113 3.421254 1.089151 2.157140 9 H 2.159872 3.410031 3.889925 2.157208 1.088411 10 C 2.798161 2.433009 1.410311 1.399748 2.421828 11 C 4.295054 3.796023 2.506845 2.523355 3.801604 12 H 4.845399 4.241572 2.927203 3.201545 4.429308 13 C 3.795090 2.523566 1.484704 3.774688 4.283897 14 H 4.052804 2.664068 2.169368 4.594721 4.841113 15 H 4.466726 3.259002 2.161576 4.186278 4.837442 16 H 4.840227 4.599806 3.438262 2.675580 4.057701 17 S 4.824758 3.772966 2.660836 4.268739 5.031219 18 O 4.991738 4.247627 2.923061 3.604559 4.736636 19 O 4.552422 3.675346 2.983393 4.351115 4.846891 6 7 8 9 10 6 H 0.000000 7 H 2.482394 0.000000 8 H 4.306015 4.982199 0.000000 9 H 2.485566 4.307138 2.482846 0.000000 10 C 3.887388 3.420849 2.162182 3.408014 0.000000 11 C 5.383790 4.667443 2.740425 4.677407 1.498529 12 H 5.920901 5.027927 3.395883 5.308167 2.169841 13 C 4.675153 2.750879 4.644699 5.371987 2.484157 14 H 4.743027 2.431664 5.551161 5.910771 3.428404 15 H 5.368828 3.496892 4.949034 5.909595 2.858975 16 H 5.907439 5.552942 2.445811 4.746074 2.186278 17 S 5.744758 4.112300 4.900803 6.051609 3.008966 18 O 6.040046 4.923068 3.910078 5.663404 2.446913 19 O 5.331896 3.948194 5.025647 5.776597 3.400685 11 12 13 14 15 11 C 0.000000 12 H 1.108803 0.000000 13 C 2.838222 2.994173 0.000000 14 H 3.934078 4.071382 1.102790 0.000000 15 H 2.880915 2.612122 1.103535 1.766967 0.000000 16 H 1.108861 1.808193 3.913723 4.997770 3.982966 17 S 2.738293 3.223422 1.844683 2.450019 2.443755 18 O 1.438084 2.046407 2.666268 3.651704 2.868753 19 O 3.541814 4.307586 2.648140 2.940006 3.576832 16 17 18 19 16 H 0.000000 17 S 3.546591 0.000000 18 O 2.004798 1.679297 0.000000 19 O 4.159148 1.457900 2.626404 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8979842 0.8233247 0.6840650 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6618979715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000549 -0.000138 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758763303899E-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=8.16D-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=8.99D-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 -0.000638430 0.000191531 0.000763347 2 6 -0.000416055 0.000054303 0.000253857 3 6 -0.000115339 -0.000249305 -0.000407198 4 6 -0.000111925 -0.000265499 -0.000373095 5 6 -0.000425000 0.000094176 0.000412145 6 1 -0.000056914 0.000057978 0.000124221 7 1 -0.000043020 0.000015019 0.000040595 8 1 0.000000874 -0.000037050 -0.000053730 9 1 -0.000038910 0.000021625 0.000068892 10 6 0.000071994 -0.000319046 -0.000655772 11 6 -0.000003150 -0.000116892 -0.000760799 12 1 -0.000086958 0.000031133 -0.000170340 13 6 -0.000137836 -0.000411735 -0.000377358 14 1 -0.000017535 -0.000037528 -0.000058578 15 1 -0.000030125 -0.000062177 -0.000017989 16 1 0.000045557 -0.000120138 -0.000093264 17 16 0.000722252 -0.000040532 0.000534128 18 8 0.000578818 0.000169750 0.001264831 19 8 0.000701702 0.001024386 -0.000493892 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264831 RMS 0.000379713 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 = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026185270 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 8.76122 # 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 -2.723830 -1.110181 -0.055967 2 6 0 -1.519278 -1.403492 0.586407 3 6 0 -0.521004 -0.423318 0.681202 4 6 0 -1.953642 1.141876 -0.507611 5 6 0 -2.945134 0.162049 -0.595624 6 1 0 -3.492255 -1.877451 -0.142656 7 1 0 -1.349293 -2.396591 0.997554 8 1 0 -2.123596 2.126029 -0.942213 9 1 0 -3.886222 0.384560 -1.095095 10 6 0 -0.736327 0.852462 0.120292 11 6 0 0.366566 1.866195 0.165336 12 1 0 0.500019 2.281149 1.185094 13 6 0 0.808173 -0.715004 1.275048 14 1 0 0.926039 -1.769940 1.574269 15 1 0 1.006341 -0.110751 2.177181 16 1 0 0.220215 2.699077 -0.552118 17 16 0 2.043561 -0.290792 -0.026517 18 8 0 1.644453 1.328560 -0.215765 19 8 0 1.707847 -1.109513 -1.185198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396289 0.000000 3 C 2.422322 1.402241 0.000000 4 C 2.422588 2.804362 2.432192 0.000000 5 C 1.399562 2.425114 2.801668 1.396733 0.000000 6 H 1.089355 2.156109 3.409044 3.408351 2.159648 7 H 2.157339 1.088201 2.163319 3.892494 3.410507 8 H 3.408632 3.893508 3.420957 1.089184 2.156911 9 H 2.159906 3.409840 3.890063 2.157205 1.088407 10 C 2.798786 2.433024 1.410176 1.399956 2.422402 11 C 4.296317 3.797969 2.509137 2.522075 3.801385 12 H 4.840926 4.244122 2.934372 3.191183 4.419347 13 C 3.795104 2.522949 1.484738 3.775380 4.284384 14 H 4.051481 2.662654 2.169076 4.594067 4.840143 15 H 4.460940 3.252767 2.160655 4.187920 4.834978 16 H 4.839837 4.599256 3.437998 2.674418 4.056826 17 S 4.837384 3.782539 2.663723 4.273361 5.041430 18 O 5.005486 4.256381 2.926231 3.614735 4.750720 19 O 4.573284 3.693148 2.986987 4.351365 4.859495 6 7 8 9 10 6 H 0.000000 7 H 2.482312 0.000000 8 H 4.305853 4.981600 0.000000 9 H 2.485769 4.306970 2.482526 0.000000 10 C 3.888020 3.420769 2.162269 3.408509 0.000000 11 C 5.385188 4.669915 2.737716 4.676552 1.498686 12 H 5.915668 5.033526 3.381251 5.294849 2.168756 13 C 4.674917 2.749436 4.645749 5.372520 2.485134 14 H 4.741383 2.429491 5.550813 5.909757 3.428483 15 H 5.360992 3.487921 4.952808 5.906801 2.862771 16 H 5.907174 5.552538 2.444179 4.744959 2.185657 17 S 5.759881 4.122447 4.903541 6.063026 3.009378 18 O 6.055544 4.930660 3.919423 5.679148 2.451065 19 O 5.358889 3.970779 5.020730 5.790853 3.395237 11 12 13 14 15 11 C 0.000000 12 H 1.109010 0.000000 13 C 2.844128 3.013302 0.000000 14 H 3.939489 4.091977 1.102866 0.000000 15 H 2.892256 2.638519 1.103737 1.767161 0.000000 16 H 1.108986 1.808551 3.916654 4.999182 3.995272 17 S 2.738925 3.235027 1.843966 2.449336 2.442237 18 O 1.437805 2.044398 2.664215 3.649800 2.864436 19 O 3.532394 4.309724 2.649124 2.943135 3.577041 16 17 18 19 16 H 0.000000 17 S 3.541209 0.000000 18 O 2.004970 1.678511 0.000000 19 O 4.137535 1.457926 2.624503 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9041580 0.8201185 0.6818717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5589618424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000538 -0.000148 -0.000219 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760784414607E-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=8.42D-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=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-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=7.64D-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 -0.000564618 0.000184306 0.000684082 2 6 -0.000377960 0.000062198 0.000247148 3 6 -0.000111274 -0.000225486 -0.000349966 4 6 -0.000099757 -0.000239194 -0.000331888 5 6 -0.000362656 0.000089049 0.000354005 6 1 -0.000047582 0.000055823 0.000110776 7 1 -0.000039340 0.000016035 0.000038784 8 1 0.000001110 -0.000034317 -0.000047823 9 1 -0.000032349 0.000019683 0.000058114 10 6 0.000060916 -0.000284942 -0.000567320 11 6 0.000004921 -0.000105535 -0.000683472 12 1 -0.000075772 0.000023569 -0.000165599 13 6 -0.000120429 -0.000386718 -0.000350443 14 1 -0.000015421 -0.000033952 -0.000056936 15 1 -0.000025679 -0.000060587 -0.000017582 16 1 0.000045065 -0.000116715 -0.000077289 17 16 0.000633309 -0.000025251 0.000452038 18 8 0.000457074 0.000151858 0.001138270 19 8 0.000670442 0.000910174 -0.000434900 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138270 RMS 0.000338283 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 = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029720075 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 9.02698 # 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 -2.733102 -1.107116 -0.044821 2 6 0 -1.525570 -1.402811 0.590706 3 6 0 -0.522362 -0.426576 0.675647 4 6 0 -1.954706 1.138573 -0.512942 5 6 0 -2.951451 0.163235 -0.590039 6 1 0 -3.506042 -1.870854 -0.121789 7 1 0 -1.357552 -2.394705 1.005584 8 1 0 -2.122727 2.121185 -0.951845 9 1 0 -3.894508 0.387837 -1.084834 10 6 0 -0.735454 0.847788 0.111046 11 6 0 0.365313 1.864140 0.154059 12 1 0 0.485001 2.292774 1.170082 13 6 0 0.806233 -0.721527 1.269263 14 1 0 0.922845 -1.778080 1.563531 15 1 0 1.001705 -0.121844 2.175271 16 1 0 0.223451 2.687099 -0.575832 17 16 0 2.047497 -0.290764 -0.023562 18 8 0 1.651333 1.329700 -0.202324 19 8 0 1.716164 -1.098746 -1.191039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396232 0.000000 3 C 2.422722 1.402381 0.000000 4 C 2.422428 2.803717 2.431881 0.000000 5 C 1.399547 2.424829 2.801841 1.396685 0.000000 6 H 1.089337 2.156151 3.409426 3.408269 2.159710 7 H 2.157168 1.088213 2.163314 3.891859 3.410218 8 H 3.408398 3.892891 3.420670 1.089216 2.156677 9 H 2.159948 3.409651 3.890235 2.157197 1.088404 10 C 2.799383 2.433013 1.410031 1.400177 2.422969 11 C 4.297452 3.799877 2.511454 2.520680 3.801011 12 H 4.836469 4.246813 2.941787 3.180711 4.409328 13 C 3.795049 2.522279 1.484770 3.776111 4.284858 14 H 4.050054 2.661193 2.168761 4.593355 4.839085 15 H 4.455149 3.246358 2.159749 4.189929 4.832769 16 H 4.839344 4.598613 3.437646 2.673248 4.055872 17 S 4.849847 3.792200 2.666743 4.277865 5.051386 18 O 5.018581 4.264766 2.929214 3.624436 4.764094 19 O 4.594546 3.711591 2.991209 4.352092 4.872415 6 7 8 9 10 6 H 0.000000 7 H 2.482217 0.000000 8 H 4.305685 4.980992 0.000000 9 H 2.485970 4.306801 2.482214 0.000000 10 C 3.888623 3.420668 2.162361 3.409004 0.000000 11 C 5.386433 4.672378 2.734856 4.675511 1.498835 12 H 5.910428 5.039297 3.366343 5.281433 2.167729 13 C 4.674580 2.747911 4.646842 5.373028 2.486165 14 H 4.739615 2.427291 5.550396 5.908631 3.428535 15 H 5.353065 3.478528 4.957026 5.904317 2.866868 16 H 5.906793 5.552042 2.442580 4.743762 2.185031 17 S 5.774785 4.132804 4.906117 6.074062 3.009857 18 O 6.070301 4.937978 3.928328 5.694057 2.455034 19 O 5.386175 3.994044 5.016199 5.805244 3.390406 11 12 13 14 15 11 C 0.000000 12 H 1.109214 0.000000 13 C 2.850222 3.032991 0.000000 14 H 3.945024 4.113193 1.102948 0.000000 15 H 2.904208 2.666039 1.103938 1.767360 0.000000 16 H 1.109111 1.808899 3.919533 5.000384 4.008042 17 S 2.739508 3.246667 1.843283 2.448636 2.440714 18 O 1.437527 2.042386 2.662198 3.647909 2.860412 19 O 3.523178 4.311967 2.650161 2.945931 3.577266 16 17 18 19 16 H 0.000000 17 S 3.535507 0.000000 18 O 2.005214 1.677739 0.000000 19 O 4.115737 1.457950 2.622807 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9102182 0.8169467 0.6797056 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4553994742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000527 -0.000158 -0.000237 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762585218980E-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=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-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=9.01D-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 -0.000494371 0.000174134 0.000606931 2 6 -0.000337910 0.000066397 0.000232938 3 6 -0.000105285 -0.000202874 -0.000299703 4 6 -0.000089976 -0.000213844 -0.000290763 5 6 -0.000307911 0.000083774 0.000304659 6 1 -0.000038883 0.000053128 0.000097781 7 1 -0.000035243 0.000016483 0.000035955 8 1 0.000001003 -0.000031514 -0.000041868 9 1 -0.000026694 0.000017868 0.000049181 10 6 0.000051642 -0.000252296 -0.000487981 11 6 0.000014062 -0.000094196 -0.000613600 12 1 -0.000065198 0.000016271 -0.000161540 13 6 -0.000104542 -0.000358447 -0.000321129 14 1 -0.000013515 -0.000029853 -0.000054469 15 1 -0.000021929 -0.000058293 -0.000017288 16 1 0.000044710 -0.000113806 -0.000062151 17 16 0.000551495 -0.000015686 0.000383632 18 8 0.000351714 0.000135664 0.001017063 19 8 0.000626833 0.000807090 -0.000377647 ------------------------------------------------------------------- Cartesian Forces: Max 0.001017063 RMS 0.000299682 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 = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034057011 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 9.29275 # 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 -2.742238 -1.103896 -0.033703 2 6 0 -1.531912 -1.401990 0.595216 3 6 0 -0.523766 -0.429822 0.670281 4 6 0 -1.955749 1.135307 -0.518173 5 6 0 -2.957583 0.164497 -0.584620 6 1 0 -3.519583 -1.864036 -0.101071 7 1 0 -1.365929 -2.392623 1.013940 8 1 0 -2.121817 2.116363 -0.961360 9 1 0 -3.902437 0.391153 -1.075024 10 6 0 -0.734647 0.843127 0.102056 11 6 0 0.364059 1.862020 0.142609 12 1 0 0.470110 2.304670 1.154349 13 6 0 0.804337 -0.728312 1.263313 14 1 0 0.919682 -1.786589 1.552159 15 1 0 0.997295 -0.133611 2.173378 16 1 0 0.226899 2.674601 -0.599887 17 16 0 2.051372 -0.290682 -0.020686 18 8 0 1.657730 1.330753 -0.188836 19 8 0 1.724849 -1.088029 -1.196827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396169 0.000000 3 C 2.423136 1.402535 0.000000 4 C 2.422253 2.803060 2.431590 0.000000 5 C 1.399537 2.424547 2.802045 1.396624 0.000000 6 H 1.089319 2.156186 3.409821 3.408169 2.159771 7 H 2.156989 1.088226 2.163315 3.891215 3.409930 8 H 3.408158 3.892264 3.420391 1.089249 2.156436 9 H 2.159996 3.409464 3.890438 2.157184 1.088402 10 C 2.799956 2.432979 1.409876 1.400408 2.423532 11 C 4.298468 3.801752 2.513803 2.519178 3.800493 12 H 4.832077 4.249711 2.949501 3.170099 4.399253 13 C 3.794932 2.521559 1.484803 3.776883 4.285324 14 H 4.048542 2.659695 2.168426 4.592588 4.837949 15 H 4.449356 3.239795 2.158858 4.192263 4.830785 16 H 4.838738 4.597856 3.437188 2.672088 4.054846 17 S 4.862118 3.801877 2.669856 4.282284 5.061110 18 O 5.031034 4.272755 2.932001 3.633716 4.776809 19 O 4.616057 3.730481 2.995931 4.353229 4.885570 6 7 8 9 10 6 H 0.000000 7 H 2.482112 0.000000 8 H 4.305511 4.980375 0.000000 9 H 2.486170 4.306629 2.481909 0.000000 10 C 3.889198 3.420546 2.162458 3.409500 0.000000 11 C 5.387537 4.674833 2.731853 4.674299 1.498980 12 H 5.905238 5.045326 3.351085 5.267904 2.166764 13 C 4.674152 2.746302 4.647980 5.373522 2.487250 14 H 4.737747 2.425073 5.549913 5.907409 3.428559 15 H 5.345061 3.468755 4.961636 5.902107 2.871239 16 H 5.906283 5.551423 2.441057 4.742500 2.184397 17 S 5.789425 4.143255 4.908588 6.084765 3.010397 18 O 6.084320 4.944968 3.936870 5.708207 2.458834 19 O 5.413588 4.017757 5.012027 5.819722 3.386088 11 12 13 14 15 11 C 0.000000 12 H 1.109416 0.000000 13 C 2.856508 3.053286 0.000000 14 H 3.950683 4.135066 1.103036 0.000000 15 H 2.916771 2.694728 1.104137 1.767561 0.000000 16 H 1.109235 1.809239 3.922341 5.001347 4.021264 17 S 2.740039 3.258366 1.842626 2.447918 2.439194 18 O 1.437249 2.040369 2.660219 3.646039 2.856675 19 O 3.514062 4.314257 2.651232 2.948424 3.577504 16 17 18 19 16 H 0.000000 17 S 3.529458 0.000000 18 O 2.005534 1.676985 0.000000 19 O 4.093602 1.457974 2.621270 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9161835 0.8138214 0.6775703 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3520188395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764179601767E-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=8.89D-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=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-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=9.06D-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 -0.000427903 0.000161409 0.000532653 2 6 -0.000297000 0.000067554 0.000213120 3 6 -0.000097759 -0.000181224 -0.000255714 4 6 -0.000082219 -0.000189474 -0.000250368 5 6 -0.000259911 0.000078395 0.000262808 6 1 -0.000030858 0.000049928 0.000085348 7 1 -0.000030894 0.000016418 0.000032406 8 1 0.000000614 -0.000028636 -0.000035981 9 1 -0.000021809 0.000016164 0.000041816 10 6 0.000043889 -0.000220883 -0.000417061 11 6 0.000024052 -0.000082558 -0.000550555 12 1 -0.000055273 0.000009099 -0.000158551 13 6 -0.000090042 -0.000327639 -0.000290420 14 1 -0.000011790 -0.000025383 -0.000051326 15 1 -0.000018753 -0.000055366 -0.000017112 16 1 0.000044608 -0.000111715 -0.000047554 17 16 0.000476195 -0.000010647 0.000325491 18 8 0.000260712 0.000121705 0.000903749 19 8 0.000574141 0.000712853 -0.000322750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000903749 RMS 0.000263778 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 = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039527642 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 9.55852 # 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 -2.751201 -1.100555 -0.022662 2 6 0 -1.538244 -1.401055 0.599852 3 6 0 -0.525193 -0.433044 0.665078 4 6 0 -1.956800 1.132097 -0.523246 5 6 0 -2.963551 0.165836 -0.579309 6 1 0 -3.532816 -1.857058 -0.080594 7 1 0 -1.374318 -2.390392 1.022472 8 1 0 -2.120930 2.111597 -0.970655 9 1 0 -3.910069 0.394519 -1.065539 10 6 0 -0.733901 0.838491 0.093308 11 6 0 0.362825 1.859837 0.130905 12 1 0 0.455336 2.316942 1.137753 13 6 0 0.802486 -0.735320 1.257230 14 1 0 0.916547 -1.795409 1.540234 15 1 0 0.993084 -0.145980 2.171507 16 1 0 0.230605 2.661491 -0.624443 17 16 0 2.055182 -0.290562 -0.017862 18 8 0 1.663680 1.331711 -0.175277 19 8 0 1.733798 -1.077344 -1.202536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396097 0.000000 3 C 2.423565 1.402702 0.000000 4 C 2.422063 2.802391 2.431313 0.000000 5 C 1.399533 2.424266 2.802275 1.396550 0.000000 6 H 1.089301 2.156215 3.410226 3.408051 2.159833 7 H 2.156801 1.088240 2.163320 3.890560 3.409642 8 H 3.407910 3.891624 3.420117 1.089281 2.156189 9 H 2.160049 3.409276 3.890666 2.157166 1.088399 10 C 2.800508 2.432924 1.409710 1.400652 2.424091 11 C 4.299379 3.803603 2.516192 2.517574 3.799845 12 H 4.827807 4.252905 2.957581 3.159300 4.389117 13 C 3.794761 2.520787 1.484838 3.777697 4.285789 14 H 4.046954 2.658163 2.168075 4.591771 4.836745 15 H 4.443564 3.233100 2.157985 4.194877 4.828993 16 H 4.838005 4.596956 3.436603 2.670960 4.053759 17 S 4.874159 3.811493 2.673021 4.286650 5.070621 18 O 5.042854 4.280321 2.934573 3.642636 4.788921 19 O 4.637657 3.749621 3.001024 4.354719 4.898877 6 7 8 9 10 6 H 0.000000 7 H 2.481998 0.000000 8 H 4.305329 4.979748 0.000000 9 H 2.486369 4.306454 2.481609 0.000000 10 C 3.889750 3.420404 2.162560 3.409997 0.000000 11 C 5.388512 4.677286 2.728710 4.672929 1.499123 12 H 5.900169 5.051724 3.335371 5.254233 2.165864 13 C 4.673640 2.744604 4.649168 5.374008 2.488389 14 H 4.735791 2.422838 5.549372 5.906104 3.428557 15 H 5.336996 3.458650 4.966581 5.900129 2.875861 16 H 5.905624 5.550642 2.439664 4.741193 2.183750 17 S 5.803755 4.153679 4.911017 6.095177 3.010997 18 O 6.097604 4.951574 3.945138 5.721676 2.462478 19 O 5.440950 4.041676 5.008197 5.834242 3.382185 11 12 13 14 15 11 C 0.000000 12 H 1.109616 0.000000 13 C 2.862996 3.074262 0.000000 14 H 3.956468 4.157660 1.103128 0.000000 15 H 2.929946 2.724666 1.104334 1.767761 0.000000 16 H 1.109361 1.809573 3.925055 5.002029 4.034923 17 S 2.740514 3.270173 1.841987 2.447186 2.437682 18 O 1.436971 2.038338 2.658260 3.644182 2.853185 19 O 3.504948 4.316549 2.652315 2.950645 3.577746 16 17 18 19 16 H 0.000000 17 S 3.523015 0.000000 18 O 2.005933 1.676253 0.000000 19 O 4.070954 1.458000 2.619870 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9220691 0.8107552 0.6754693 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2496050838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000502 -0.000175 -0.000278 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765581268507E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-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 -0.000365579 0.000146681 0.000461994 2 6 -0.000256326 0.000066264 0.000189555 3 6 -0.000089106 -0.000160537 -0.000217276 4 6 -0.000075916 -0.000166180 -0.000211392 5 6 -0.000217873 0.000072947 0.000227215 6 1 -0.000023568 0.000046284 0.000073592 7 1 -0.000026462 0.000015896 0.000028418 8 1 0.000000031 -0.000025696 -0.000030290 9 1 -0.000017571 0.000014564 0.000035754 10 6 0.000037476 -0.000190632 -0.000353907 11 6 0.000034828 -0.000070536 -0.000493671 12 1 -0.000045962 0.000001833 -0.000156987 13 6 -0.000076843 -0.000295190 -0.000259146 14 1 -0.000010220 -0.000020713 -0.000047659 15 1 -0.000016053 -0.000051921 -0.000017027 16 1 0.000044854 -0.000110726 -0.000033133 17 16 0.000407089 -0.000008976 0.000275354 18 8 0.000181899 0.000110322 0.000799524 19 8 0.000515303 0.000626315 -0.000270920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000799524 RMS 0.000230555 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 = 0.000000058 at pt 48 Maximum DWI gradient std dev = 0.046715056 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 9.82429 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.759950 -1.097128 -0.011748 2 6 0 -1.544502 -1.400033 0.604531 3 6 0 -0.526620 -0.436233 0.660013 4 6 0 -1.957887 1.128963 -0.528105 5 6 0 -2.969375 0.167251 -0.574050 6 1 0 -3.545678 -1.849985 -0.060455 7 1 0 -1.382612 -2.388057 1.031029 8 1 0 -2.120132 2.106929 -0.979619 9 1 0 -3.917461 0.397942 -1.056256 10 6 0 -0.733209 0.833895 0.084787 11 6 0 0.361632 1.857595 0.118851 12 1 0 0.440667 2.329716 1.120122 13 6 0 0.800682 -0.742510 1.251045 14 1 0 0.913435 -1.804475 1.527847 15 1 0 0.989047 -0.158865 2.169663 16 1 0 0.234624 2.647652 -0.649685 17 16 0 2.058921 -0.290424 -0.015071 18 8 0 1.669221 1.332572 -0.161605 19 8 0 1.742897 -1.066676 -1.208141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396018 0.000000 3 C 2.424006 1.402880 0.000000 4 C 2.421862 2.801710 2.431047 0.000000 5 C 1.399534 2.423984 2.802527 1.396464 0.000000 6 H 1.089281 2.156239 3.410641 3.407919 2.159895 7 H 2.156604 1.088255 2.163329 3.889894 3.409354 8 H 3.407657 3.890972 3.419846 1.089314 2.155934 9 H 2.160108 3.409086 3.890916 2.157143 1.088397 10 C 2.801044 2.432851 1.409535 1.400906 2.424648 11 C 4.300200 3.805440 2.518630 2.515875 3.799077 12 H 4.823727 4.256496 2.966112 3.148257 4.378911 13 C 3.794536 2.519961 1.484876 3.778557 4.286253 14 H 4.045299 2.656602 2.167713 4.590913 4.835482 15 H 4.437778 3.226299 2.157134 4.197723 4.827362 16 H 4.837129 4.595879 3.435862 2.669888 4.052619 17 S 4.885929 3.820968 2.676196 4.290992 5.079930 18 O 5.054053 4.287436 2.936911 3.651259 4.800485 19 O 4.659176 3.768806 3.006355 4.356499 4.912246 6 7 8 9 10 6 H 0.000000 7 H 2.481877 0.000000 8 H 4.305138 4.979110 0.000000 9 H 2.486568 4.306276 2.481310 0.000000 10 C 3.890281 3.420245 2.162667 3.410498 0.000000 11 C 5.389376 4.679746 2.725428 4.671413 1.499267 12 H 5.895304 5.058623 3.319072 5.240387 2.165037 13 C 4.673048 2.742810 4.650410 5.374490 2.489585 14 H 4.733757 2.420584 5.548783 5.904725 3.428535 15 H 5.328888 3.448268 4.971800 5.898340 2.880703 16 H 5.904796 5.549650 2.438466 4.739864 2.183086 17 S 5.817716 4.163957 4.913465 6.105331 3.011654 18 O 6.110161 4.957735 3.953223 5.734540 2.465980 19 O 5.468069 4.065555 5.004697 5.848746 3.378600 11 12 13 14 15 11 C 0.000000 12 H 1.109815 0.000000 13 C 2.869699 3.096017 0.000000 14 H 3.962387 4.181062 1.103223 0.000000 15 H 2.943738 2.755956 1.104528 1.767958 0.000000 16 H 1.109489 1.809904 3.927644 5.002385 4.049001 17 S 2.740933 3.282156 1.841358 2.446443 2.436186 18 O 1.436695 2.036287 2.656295 3.642323 2.849882 19 O 3.495735 4.318807 2.653385 2.952623 3.577984 16 17 18 19 16 H 0.000000 17 S 3.516118 0.000000 18 O 2.006420 1.675546 0.000000 19 O 4.047591 1.458031 2.618599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9278867 0.8077619 0.6734074 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1489759832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000229 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766804191599E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-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=5.50D-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 -0.000307809 0.000130524 0.000395785 2 6 -0.000217097 0.000063056 0.000164005 3 6 -0.000079690 -0.000140828 -0.000183718 4 6 -0.000070551 -0.000144165 -0.000174604 5 6 -0.000181073 0.000067581 0.000196711 6 1 -0.000017090 0.000042280 0.000062631 7 1 -0.000022118 0.000014987 0.000024259 8 1 -0.000000644 -0.000022728 -0.000024923 9 1 -0.000013874 0.000013066 0.000030746 10 6 0.000032351 -0.000161670 -0.000297881 11 6 0.000046358 -0.000058197 -0.000442257 12 1 -0.000037187 -0.000005812 -0.000157157 13 6 -0.000064898 -0.000262101 -0.000228048 14 1 -0.000008788 -0.000016024 -0.000043629 15 1 -0.000013752 -0.000048091 -0.000016992 16 1 0.000045524 -0.000111095 -0.000018458 17 16 0.000344099 -0.000009628 0.000231798 18 8 0.000113167 0.000101770 0.000704700 19 8 0.000453072 0.000547076 -0.000222967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000704700 RMS 0.000200112 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 = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056305551 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 10.09007 # 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 -2.768443 -1.093657 -0.001016 2 6 0 -1.550622 -1.398953 0.609171 3 6 0 -0.528025 -0.439374 0.655066 4 6 0 -1.959036 1.125930 -0.532690 5 6 0 -2.975069 0.168741 -0.568794 6 1 0 -3.558096 -1.842895 -0.040761 7 1 0 -1.390705 -2.385667 1.039469 8 1 0 -2.119486 2.102402 -0.988138 9 1 0 -3.924657 0.401430 -1.047064 10 6 0 -0.732564 0.829357 0.076484 11 6 0 0.360504 1.855296 0.106347 12 1 0 0.426092 2.343131 1.101256 13 6 0 0.798929 -0.749839 1.244796 14 1 0 0.910344 -1.813720 1.515096 15 1 0 0.985165 -0.172175 2.167849 16 1 0 0.239026 2.632942 -0.675810 17 16 0 2.062583 -0.290286 -0.012295 18 8 0 1.674386 1.333334 -0.147765 19 8 0 1.752027 -1.056016 -1.213618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395930 0.000000 3 C 2.424459 1.403069 0.000000 4 C 2.421649 2.801015 2.430789 0.000000 5 C 1.399541 2.423698 2.802795 1.396366 0.000000 6 H 1.089261 2.156258 3.411066 3.407772 2.159957 7 H 2.156400 1.088272 2.163340 3.889216 3.409064 8 H 3.407396 3.890307 3.419575 1.089345 2.155671 9 H 2.160170 3.408891 3.891183 2.157115 1.088395 10 C 2.801569 2.432763 1.409351 1.401172 2.425207 11 C 4.300948 3.807278 2.521128 2.514082 3.798201 12 H 4.819914 4.260603 2.975191 3.136909 4.368631 13 C 3.794259 2.519079 1.484917 3.779463 4.286719 14 H 4.043582 2.655011 2.167345 4.590023 4.834168 15 H 4.432006 3.219421 2.156305 4.200751 4.825856 16 H 4.836089 4.594583 3.434927 2.668903 4.051438 17 S 4.897381 3.830223 2.679337 4.295335 5.089040 18 O 5.064637 4.294068 2.938987 3.659637 4.811546 19 O 4.680434 3.787830 3.011788 4.358502 4.925572 6 7 8 9 10 6 H 0.000000 7 H 2.481750 0.000000 8 H 4.304937 4.978461 0.000000 9 H 2.486766 4.306094 2.481012 0.000000 10 C 3.890797 3.420068 2.162780 3.411003 0.000000 11 C 5.390146 4.682224 2.722005 4.669763 1.499413 12 H 5.890736 5.066173 3.302043 5.226327 2.164291 13 C 4.672376 2.740911 4.651711 5.374971 2.490840 14 H 4.731649 2.418299 5.548158 5.903286 3.428499 15 H 5.320759 3.437666 4.977229 5.896697 2.885734 16 H 5.903773 5.548391 2.437540 4.738537 2.182396 17 S 5.831247 4.173970 4.915987 6.115248 3.012362 18 O 6.121989 4.963394 3.961207 5.746866 2.469350 19 O 5.494741 4.089149 5.001506 5.863159 3.375231 11 12 13 14 15 11 C 0.000000 12 H 1.110013 0.000000 13 C 2.876632 3.118666 0.000000 14 H 3.968447 4.205374 1.103321 0.000000 15 H 2.958146 2.788718 1.104720 1.768150 0.000000 16 H 1.109622 1.810235 3.930067 5.002353 4.063471 17 S 2.741290 3.294387 1.840730 2.445696 2.434709 18 O 1.436421 2.034204 2.654291 3.640441 2.846691 19 O 3.486313 4.320989 2.654419 2.954391 3.578208 16 17 18 19 16 H 0.000000 17 S 3.508685 0.000000 18 O 2.007006 1.674870 0.000000 19 O 4.023285 1.458069 2.617453 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9336436 0.8048569 0.6713908 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0510189449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000475 -0.000188 -0.000332 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767863003728E-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=6.33D-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=2.16D-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 -0.000255170 0.000113719 0.000334805 2 6 -0.000180330 0.000058488 0.000138186 3 6 -0.000069946 -0.000122345 -0.000154436 4 6 -0.000065476 -0.000123642 -0.000140741 5 6 -0.000148991 0.000062264 0.000170299 6 1 -0.000011507 0.000038023 0.000052588 7 1 -0.000018027 0.000013775 0.000020175 8 1 -0.000001310 -0.000019782 -0.000020009 9 1 -0.000010637 0.000011665 0.000026576 10 6 0.000028419 -0.000134085 -0.000248555 11 6 0.000058596 -0.000045692 -0.000395631 12 1 -0.000028846 -0.000014168 -0.000159303 13 6 -0.000054188 -0.000229409 -0.000197865 14 1 -0.000007475 -0.000011496 -0.000039405 15 1 -0.000011790 -0.000044033 -0.000016956 16 1 0.000046657 -0.000113027 -0.000003080 17 16 0.000287260 -0.000011694 0.000193815 18 8 0.000052612 0.000096175 0.000619113 19 8 0.000390148 0.000475262 -0.000179576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619113 RMS 0.000172649 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 = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069308562 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 10.35584 # 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 -2.776632 -1.090184 0.009475 2 6 0 -1.556544 -1.397841 0.613698 3 6 0 -0.529384 -0.442452 0.650225 4 6 0 -1.960266 1.123022 -0.536943 5 6 0 -2.980637 0.170303 -0.563499 6 1 0 -3.570000 -1.835866 -0.021624 7 1 0 -1.398501 -2.383272 1.047659 8 1 0 -2.119044 2.098062 -0.996103 9 1 0 -3.931687 0.404986 -1.037869 10 6 0 -0.731956 0.824894 0.068397 11 6 0 0.359470 1.852935 0.093296 12 1 0 0.411611 2.357318 1.080944 13 6 0 0.797233 -0.757262 1.238523 14 1 0 0.907277 -1.823077 1.502087 15 1 0 0.981423 -0.185813 2.166070 16 1 0 0.243887 2.617204 -0.703008 17 16 0 2.066155 -0.290165 -0.009521 18 8 0 1.679202 1.333995 -0.133704 19 8 0 1.761059 -1.045348 -1.218950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395834 0.000000 3 C 2.424921 1.403268 0.000000 4 C 2.421427 2.800307 2.430535 0.000000 5 C 1.399552 2.423408 2.803076 1.396257 0.000000 6 H 1.089239 2.156271 3.411500 3.407612 2.160021 7 H 2.156188 1.088289 2.163354 3.888527 3.408772 8 H 3.407128 3.889628 3.419302 1.089377 2.155399 9 H 2.160235 3.408689 3.891462 2.157082 1.088393 10 C 2.802087 2.432663 1.409157 1.401450 2.425767 11 C 4.301640 3.809131 2.523695 2.512200 3.797228 12 H 4.816452 4.265346 2.984913 3.125195 4.358276 13 C 3.793930 2.518137 1.484963 3.780417 4.287186 14 H 4.041807 2.653389 2.166977 4.589112 4.832813 15 H 4.426259 3.212499 2.155502 4.203910 4.824446 16 H 4.834862 4.593022 3.433756 2.668042 4.050227 17 S 4.908460 3.839180 2.682402 4.299691 5.097944 18 O 5.074604 4.300185 2.940776 3.667812 4.822137 19 O 4.701242 3.806487 3.017189 4.360645 4.938734 6 7 8 9 10 6 H 0.000000 7 H 2.481618 0.000000 8 H 4.304727 4.977801 0.000000 9 H 2.486964 4.305908 2.480710 0.000000 10 C 3.891303 3.419877 2.162899 3.411513 0.000000 11 C 5.390844 4.684733 2.718439 4.667989 1.499567 12 H 5.886567 5.074525 3.284137 5.212025 2.163636 13 C 4.671625 2.738902 4.653075 5.375451 2.492154 14 H 4.729468 2.415975 5.547514 5.901797 3.428455 15 H 5.312639 3.426909 4.982803 5.895161 2.890922 16 H 5.902529 5.546804 2.436977 4.737241 2.181676 17 S 5.844278 4.183607 4.918624 6.124936 3.013114 18 O 6.133083 4.968495 3.969157 5.758702 2.472593 19 O 5.520752 4.112222 4.998588 5.877381 3.371972 11 12 13 14 15 11 C 0.000000 12 H 1.110211 0.000000 13 C 2.883802 3.142316 0.000000 14 H 3.974651 4.230691 1.103420 0.000000 15 H 2.973165 2.823065 1.104910 1.768334 0.000000 16 H 1.109759 1.810568 3.932271 5.001862 4.078293 17 S 2.741573 3.306932 1.840097 2.444950 2.433256 18 O 1.436148 2.032080 2.652213 3.638514 2.843532 19 O 3.476563 4.323038 2.655396 2.955986 3.578408 16 17 18 19 16 H 0.000000 17 S 3.500626 0.000000 18 O 2.007701 1.674230 0.000000 19 O 3.997786 1.458117 2.616435 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9393425 0.8020568 0.6694284 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9567128309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000459 -0.000194 -0.000363 Rot= 1.000000 0.000240 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768773288946E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-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=2.58D-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 -0.000208207 0.000097039 0.000279873 2 6 -0.000147037 0.000053089 0.000113633 3 6 -0.000060273 -0.000105278 -0.000128979 4 6 -0.000060281 -0.000104910 -0.000110550 5 6 -0.000121217 0.000057089 0.000147176 6 1 -0.000006892 0.000033643 0.000043586 7 1 -0.000014331 0.000012365 0.000016372 8 1 -0.000001871 -0.000016930 -0.000015667 9 1 -0.000007799 0.000010353 0.000023061 10 6 0.000025671 -0.000108078 -0.000205582 11 6 0.000071375 -0.000033235 -0.000353155 12 1 -0.000020837 -0.000023545 -0.000163565 13 6 -0.000044724 -0.000198166 -0.000169335 14 1 -0.000006281 -0.000007301 -0.000035157 15 1 -0.000010117 -0.000039910 -0.000016881 16 1 0.000048247 -0.000116641 0.000013410 17 16 0.000236772 -0.000014339 0.000160741 18 8 -0.000001340 0.000093569 0.000542385 19 8 0.000329144 0.000411187 -0.000141367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542385 RMS 0.000148459 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 = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.086967804 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 10.62160 # 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 -2.784472 -1.086752 0.019670 2 6 0 -1.562214 -1.396725 0.618052 3 6 0 -0.530675 -0.445453 0.645489 4 6 0 -1.961585 1.120262 -0.540814 5 6 0 -2.986071 0.171931 -0.558139 6 1 0 -3.581322 -1.828980 -0.003154 7 1 0 -1.405916 -2.380915 1.055493 8 1 0 -2.118841 2.093952 -1.003422 9 1 0 -3.938561 0.408606 -1.028611 10 6 0 -0.731376 0.820525 0.060531 11 6 0 0.358564 1.850503 0.079614 12 1 0 0.397244 2.372380 1.058979 13 6 0 0.795602 -0.764735 1.232271 14 1 0 0.904240 -1.832479 1.488933 15 1 0 0.977814 -0.199676 2.164337 16 1 0 0.249289 2.600275 -0.731425 17 16 0 2.069626 -0.290077 -0.006742 18 8 0 1.683686 1.334556 -0.119374 19 8 0 1.769862 -1.034655 -1.224126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395728 0.000000 3 C 2.425389 1.403476 0.000000 4 C 2.421197 2.799587 2.430284 0.000000 5 C 1.399567 2.423113 2.803364 1.396139 0.000000 6 H 1.089217 2.156279 3.411939 3.407441 2.160087 7 H 2.155969 1.088308 2.163369 3.887828 3.408478 8 H 3.406855 3.888937 3.419028 1.089407 2.155117 9 H 2.160303 3.408481 3.891749 2.157043 1.088392 10 C 2.802602 2.432554 1.408955 1.401739 2.426330 11 C 4.302294 3.811010 2.526337 2.510234 3.796171 12 H 4.813427 4.270837 2.995361 3.113072 4.347858 13 C 3.793551 2.517136 1.485014 3.781418 4.287652 14 H 4.039980 2.651737 2.166615 4.588191 4.831426 15 H 4.420554 3.205568 2.154727 4.207154 4.823106 16 H 4.833427 4.591148 3.432302 2.667346 4.049004 17 S 4.919111 3.847766 2.685351 4.304062 5.106619 18 O 5.083945 4.305759 2.942251 3.675804 4.832271 19 O 4.721409 3.824584 3.022431 4.362829 4.951594 6 7 8 9 10 6 H 0.000000 7 H 2.481483 0.000000 8 H 4.304507 4.977130 0.000000 9 H 2.487161 4.305718 2.480405 0.000000 10 C 3.891802 3.419674 2.163024 3.412029 0.000000 11 C 5.391489 4.687284 2.714731 4.666103 1.499730 12 H 5.882902 5.083819 3.265227 5.197466 2.163085 13 C 4.670798 2.736781 4.654502 5.375929 2.493529 14 H 4.727219 2.413602 5.546864 5.900272 3.428410 15 H 5.304561 3.416066 4.988456 5.893698 2.896229 16 H 5.901039 5.544821 2.436879 4.736013 2.180920 17 S 5.856744 4.192772 4.921404 6.134385 3.013897 18 O 6.143433 4.972995 3.977113 5.770074 2.475705 19 O 5.545890 4.134567 4.995888 5.891292 3.368713 11 12 13 14 15 11 C 0.000000 12 H 1.110409 0.000000 13 C 2.891210 3.167050 0.000000 14 H 3.980992 4.257081 1.103519 0.000000 15 H 2.988775 2.859082 1.105097 1.768510 0.000000 16 H 1.109903 1.810905 3.934191 5.000826 4.093399 17 S 2.741765 3.319834 1.839454 2.444212 2.431832 18 O 1.435878 2.029908 2.650030 3.636522 2.840327 19 O 3.466358 4.324874 2.656300 2.957451 3.578577 16 17 18 19 16 H 0.000000 17 S 3.491837 0.000000 18 O 2.008519 1.673639 0.000000 19 O 3.970845 1.458177 2.615543 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9449816 0.7993789 0.6675314 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8671070720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000441 -0.000199 -0.000398 Rot= 1.000000 0.000248 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769551709639E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-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=7.47D-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 -0.000167460 0.000081280 0.000231725 2 6 -0.000118018 0.000047377 0.000091591 3 6 -0.000051032 -0.000089846 -0.000107036 4 6 -0.000054692 -0.000088221 -0.000084619 5 6 -0.000097483 0.000052081 0.000126784 6 1 -0.000003283 0.000029307 0.000035737 7 1 -0.000011144 0.000010867 0.000013026 8 1 -0.000002262 -0.000014260 -0.000011972 9 1 -0.000005346 0.000009131 0.000020059 10 6 0.000024037 -0.000083918 -0.000168757 11 6 0.000084434 -0.000021034 -0.000314451 12 1 -0.000013076 -0.000034191 -0.000169883 13 6 -0.000036549 -0.000169372 -0.000143199 14 1 -0.000005204 -0.000003594 -0.000031072 15 1 -0.000008699 -0.000035886 -0.000016729 16 1 0.000050223 -0.000121878 0.000031275 17 16 0.000192969 -0.000016922 0.000132249 18 8 -0.000049914 0.000093904 0.000474116 19 8 0.000272500 0.000355175 -0.000108843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474116 RMS 0.000127893 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 = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110613083 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 10.88736 # 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 -2.791925 -1.083398 0.029519 2 6 0 -1.567592 -1.395625 0.622193 3 6 0 -0.531881 -0.448364 0.640865 4 6 0 -1.962987 1.117667 -0.544270 5 6 0 -2.991356 0.173616 -0.552708 6 1 0 -3.592009 -1.822305 0.014554 7 1 0 -1.412894 -2.378633 1.062900 8 1 0 -2.118885 2.090106 -1.010029 9 1 0 -3.945272 0.412279 -1.019267 10 6 0 -0.730812 0.816265 0.052898 11 6 0 0.357824 1.847981 0.065249 12 1 0 0.383036 2.388362 1.035193 13 6 0 0.794043 -0.772215 1.226086 14 1 0 0.901242 -1.841863 1.475742 15 1 0 0.974338 -0.213670 2.162660 16 1 0 0.255310 2.582007 -0.761135 17 16 0 2.072981 -0.290035 -0.003952 18 8 0 1.687839 1.335020 -0.104746 19 8 0 1.778314 -1.023915 -1.229141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395615 0.000000 3 C 2.425862 1.403691 0.000000 4 C 2.420962 2.798858 2.430033 0.000000 5 C 1.399587 2.422811 2.803657 1.396010 0.000000 6 H 1.089193 2.156281 3.412383 3.407261 2.160155 7 H 2.155745 1.088329 2.163385 3.887121 3.408182 8 H 3.406577 3.888238 3.418752 1.089437 2.154827 9 H 2.160373 3.408265 3.892040 2.156999 1.088390 10 C 2.803115 2.432439 1.408747 1.402037 2.426894 11 C 4.302926 3.812924 2.529053 2.508194 3.795046 12 H 4.810912 4.277158 3.006591 3.100516 4.337402 13 C 3.793122 2.516077 1.485072 3.782463 4.288117 14 H 4.038107 2.650059 2.166264 4.587273 4.830019 15 H 4.414913 3.198666 2.153982 4.210440 4.821819 16 H 4.831767 4.588913 3.430514 2.666865 4.047793 17 S 4.929285 3.855925 2.688152 4.308434 5.115038 18 O 5.092647 4.310765 2.943392 3.683607 4.841941 19 O 4.740764 3.841964 3.027405 4.364946 4.964010 6 7 8 9 10 6 H 0.000000 7 H 2.481345 0.000000 8 H 4.304279 4.976453 0.000000 9 H 2.487357 4.305525 2.480095 0.000000 10 C 3.892297 3.419462 2.163153 3.412549 0.000000 11 C 5.392100 4.689885 2.710892 4.664123 1.499905 12 H 5.879830 5.094152 3.245228 5.182659 2.162649 13 C 4.669898 2.734554 4.655989 5.376405 2.494959 14 H 4.724908 2.411180 5.546224 5.898722 3.428371 15 H 5.296564 3.405205 4.994133 5.892285 2.901620 16 H 5.899281 5.542379 2.437359 4.734896 2.180121 17 S 5.868586 4.201398 4.924327 6.143571 3.014694 18 O 6.153026 4.976863 3.985077 5.780980 2.478675 19 O 5.569970 4.156023 4.993325 5.904755 3.365353 11 12 13 14 15 11 C 0.000000 12 H 1.110604 0.000000 13 C 2.898837 3.192900 0.000000 14 H 3.987448 4.284556 1.103615 0.000000 15 H 3.004934 2.896789 1.105283 1.768675 0.000000 16 H 1.110051 1.811245 3.935744 4.999147 4.108696 17 S 2.741836 3.333098 1.838796 2.443489 2.430443 18 O 1.435607 2.027684 2.647720 3.634455 2.837015 19 O 3.455579 4.326390 2.657119 2.958832 3.578714 16 17 18 19 16 H 0.000000 17 S 3.482223 0.000000 18 O 2.009468 1.673110 0.000000 19 O 3.942239 1.458252 2.614771 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9505548 0.7968388 0.6657125 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7832360239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000420 -0.000205 -0.000435 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770215909243E-01 A.U. after 15 cycles NFock= 14 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=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=6.36D-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=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-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 -0.000133328 0.000067192 0.000190877 2 6 -0.000093749 0.000041830 0.000072944 3 6 -0.000042561 -0.000076292 -0.000088414 4 6 -0.000048674 -0.000073768 -0.000063275 5 6 -0.000077643 0.000047285 0.000108874 6 1 -0.000000661 0.000025199 0.000029118 7 1 -0.000008532 0.000009399 0.000010244 8 1 -0.000002452 -0.000011862 -0.000008963 9 1 -0.000003284 0.000008008 0.000017475 10 6 0.000023399 -0.000061886 -0.000137970 11 6 0.000097309 -0.000009355 -0.000279436 12 1 -0.000005523 -0.000046173 -0.000177923 13 6 -0.000029669 -0.000143883 -0.000120184 14 1 -0.000004258 -0.000000481 -0.000027351 15 1 -0.000007498 -0.000032123 -0.000016487 16 1 0.000052432 -0.000128440 0.000050497 17 16 0.000155970 -0.000019058 0.000107931 18 8 -0.000093726 0.000096785 0.000413957 19 8 0.000222449 0.000307625 -0.000081915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413957 RMS 0.000111278 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 = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.141172438 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 11.15312 # 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 -2.798966 -1.080148 0.038988 2 6 0 -1.572655 -1.394555 0.626109 3 6 0 -0.532992 -0.451178 0.636368 4 6 0 -1.964456 1.115248 -0.547300 5 6 0 -2.996469 0.175347 -0.547216 6 1 0 -3.602033 -1.815889 0.031436 7 1 0 -1.419413 -2.376446 1.069856 8 1 0 -2.119162 2.086543 -1.015903 9 1 0 -3.951795 0.415992 -1.009853 10 6 0 -0.730253 0.812127 0.045511 11 6 0 0.357285 1.845340 0.050190 12 1 0 0.369055 2.405231 1.009484 13 6 0 0.792564 -0.779666 1.220004 14 1 0 0.898296 -1.851180 1.462601 15 1 0 0.970999 -0.227713 2.161049 16 1 0 0.262015 2.562289 -0.792103 17 16 0 2.076209 -0.290044 -0.001152 18 8 0 1.691652 1.335393 -0.089820 19 8 0 1.786321 -1.013107 -1.233999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395493 0.000000 3 C 2.426336 1.403911 0.000000 4 C 2.420724 2.798126 2.429784 0.000000 5 C 1.399611 2.422505 2.803949 1.395875 0.000000 6 H 1.089169 2.156278 3.412828 3.407075 2.160224 7 H 2.155515 1.088350 2.163403 3.886412 3.407885 8 H 3.406298 3.887533 3.418474 1.089466 2.154532 9 H 2.160444 3.408043 3.892331 2.156949 1.088388 10 C 2.803627 2.432320 1.408533 1.402343 2.427458 11 C 4.303548 3.814875 2.531836 2.506094 3.793869 12 H 4.808959 4.284342 3.018605 3.087540 4.326945 13 C 3.792648 2.514967 1.485137 3.783546 4.288577 14 H 4.036200 2.648363 2.165929 4.586365 4.828600 15 H 4.409356 3.191823 2.153271 4.213739 4.820577 16 H 4.829873 4.586279 3.428345 2.666652 4.046626 17 S 4.938948 3.863626 2.690785 4.312783 5.123167 18 O 5.100694 4.315191 2.944185 3.691189 4.851123 19 O 4.759186 3.858526 3.032037 4.366896 4.975859 6 7 8 9 10 6 H 0.000000 7 H 2.481204 0.000000 8 H 4.304045 4.975773 0.000000 9 H 2.487551 4.305329 2.479783 0.000000 10 C 3.892787 3.419244 2.163285 3.413070 0.000000 11 C 5.392694 4.692531 2.706940 4.662070 1.500096 12 H 5.877412 5.105556 3.224124 5.167643 2.162337 13 C 4.668933 2.732232 4.657529 5.376876 2.496439 14 H 4.722546 2.408719 5.545602 5.897158 3.428341 15 H 5.288684 3.394381 4.999790 5.890914 2.907065 16 H 5.897248 5.539422 2.438529 4.733941 2.179280 17 S 5.879770 4.209454 4.927374 6.152462 3.015491 18 O 6.161849 4.980093 3.993013 5.791394 2.481480 19 O 5.592866 4.176502 4.990811 5.917646 3.361811 11 12 13 14 15 11 C 0.000000 12 H 1.110794 0.000000 13 C 2.906646 3.219822 0.000000 14 H 3.993977 4.313056 1.103709 0.000000 15 H 3.021576 2.936126 1.105467 1.768830 0.000000 16 H 1.110203 1.811586 3.936842 4.996724 4.124061 17 S 2.741751 3.346680 1.838123 2.442785 2.429092 18 O 1.435333 2.025410 2.645274 3.632310 2.833559 19 O 3.444126 4.327459 2.657852 2.960169 3.578819 16 17 18 19 16 H 0.000000 17 S 3.471701 0.000000 18 O 2.010556 1.672660 0.000000 19 O 3.911807 1.458344 2.614108 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9560552 0.7944479 0.6639833 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7059762859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000397 -0.000211 -0.000473 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770784163216E-01 A.U. after 15 cycles NFock= 14 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=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=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-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 -0.000105829 0.000055275 0.000157603 2 6 -0.000074499 0.000036773 0.000058073 3 6 -0.000035128 -0.000064722 -0.000073086 4 6 -0.000042619 -0.000061693 -0.000046541 5 6 -0.000061570 0.000042988 0.000093446 6 1 0.000001063 0.000021495 0.000023748 7 1 -0.000006504 0.000008069 0.000008050 8 1 -0.000002450 -0.000009803 -0.000006628 9 1 -0.000001624 0.000007000 0.000015274 10 6 0.000023688 -0.000042336 -0.000113016 11 6 0.000109332 0.000001414 -0.000248329 12 1 0.000001787 -0.000059270 -0.000187041 13 6 -0.000024096 -0.000122402 -0.000100796 14 1 -0.000003456 0.000002005 -0.000024086 15 1 -0.000006525 -0.000028779 -0.000016207 16 1 0.000054632 -0.000135747 0.000070663 17 16 0.000125956 -0.000020342 0.000087807 18 8 -0.000132762 0.000101578 0.000361599 19 8 0.000180604 0.000268497 -0.000060530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361599 RMS 0.000098772 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 = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.178403538 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 11.41887 # 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 -2.805597 -1.077012 0.048068 2 6 0 -1.577408 -1.393520 0.629808 3 6 0 -0.534006 -0.453894 0.632013 4 6 0 -1.965966 1.113008 -0.549917 5 6 0 -3.001393 0.177116 -0.541689 6 1 0 -3.611407 -1.809749 0.047482 7 1 0 -1.425486 -2.374361 1.076379 8 1 0 -2.119632 2.083269 -1.021065 9 1 0 -3.958105 0.419731 -1.000411 10 6 0 -0.729693 0.808114 0.038383 11 6 0 0.356978 1.842541 0.034477 12 1 0 0.355387 2.422859 0.981839 13 6 0 0.791167 -0.787069 1.214048 14 1 0 0.895413 -1.860401 1.449560 15 1 0 0.967797 -0.241757 2.159509 16 1 0 0.269442 2.541066 -0.824180 17 16 0 2.079307 -0.290103 0.001655 18 8 0 1.695099 1.335684 -0.074633 19 8 0 1.793844 -1.002211 -1.238707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395366 0.000000 3 C 2.426808 1.404134 0.000000 4 C 2.420486 2.797394 2.429538 0.000000 5 C 1.399638 2.422197 2.804238 1.395733 0.000000 6 H 1.089144 2.156270 3.413271 3.406886 2.160295 7 H 2.155283 1.088373 2.163422 3.885705 3.407589 8 H 3.406020 3.886831 3.418198 1.089495 2.154234 9 H 2.160514 3.407816 3.892620 2.156895 1.088387 10 C 2.804135 2.432200 1.408316 1.402651 2.428017 11 C 4.304167 3.816853 2.534663 2.503958 3.792659 12 H 4.807582 4.292363 3.031354 3.074193 4.316535 13 C 3.792135 2.513816 1.485211 3.784660 4.289030 14 H 4.034273 2.646662 2.165613 4.585473 4.827178 15 H 4.403900 3.185061 2.152593 4.217031 4.819377 16 H 4.827750 4.583220 3.425757 2.666762 4.045544 17 S 4.948098 3.870876 2.693248 4.317081 5.130988 18 O 5.108074 4.319039 2.944630 3.698496 4.859780 19 O 4.776634 3.874250 3.036301 4.368610 4.987077 6 7 8 9 10 6 H 0.000000 7 H 2.481062 0.000000 8 H 4.303810 4.975096 0.000000 9 H 2.487742 4.305133 2.479470 0.000000 10 C 3.893272 3.419022 2.163419 3.413588 0.000000 11 C 5.393281 4.695211 2.702908 4.659971 1.500303 12 H 5.875666 5.117985 3.201978 5.152480 2.162154 13 C 4.667914 2.729836 4.659111 5.377340 2.497961 14 H 4.720151 2.406241 5.544999 5.895592 3.428317 15 H 5.280944 3.383634 5.005399 5.889582 2.912538 16 H 5.894945 5.535913 2.440495 4.733210 2.178396 17 S 5.890302 4.216959 4.930511 6.161035 3.016274 18 O 6.169900 4.982702 4.000848 5.801271 2.484093 19 O 5.614547 4.196010 4.988271 5.929892 3.358045 11 12 13 14 15 11 C 0.000000 12 H 1.110976 0.000000 13 C 2.914576 3.247686 0.000000 14 H 4.000519 4.342431 1.103800 0.000000 15 H 3.038612 2.976934 1.105649 1.768975 0.000000 16 H 1.110356 1.811923 3.937391 4.993460 4.139349 17 S 2.741471 3.360480 1.837437 2.442104 2.427783 18 O 1.435053 2.023095 2.642701 3.630099 2.829962 19 O 3.431937 4.327943 2.658505 2.961493 3.578899 16 17 18 19 16 H 0.000000 17 S 3.460221 0.000000 18 O 2.011781 1.672310 0.000000 19 O 3.879490 1.458453 2.613536 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9614801 0.7922090 0.6623511 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6358365852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000372 -0.000219 -0.000509 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771274806827E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-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=4.66D-03 Max=6.54D-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=5.99D-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=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-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 -0.000084789 0.000045906 0.000131626 2 6 -0.000059883 0.000032493 0.000046890 3 6 -0.000028951 -0.000055376 -0.000060932 4 6 -0.000036818 -0.000051888 -0.000033931 5 6 -0.000049173 0.000039231 0.000080733 6 1 0.000002053 0.000018343 0.000019578 7 1 -0.000005016 0.000006945 0.000006412 8 1 -0.000002310 -0.000008118 -0.000004887 9 1 -0.000000381 0.000006143 0.000013449 10 6 0.000024540 -0.000025486 -0.000093750 11 6 0.000119849 0.000010906 -0.000221743 12 1 0.000008761 -0.000072970 -0.000196275 13 6 -0.000019764 -0.000105248 -0.000085345 14 1 -0.000002812 0.000003898 -0.000021418 15 1 -0.000005764 -0.000025977 -0.000015942 16 1 0.000056536 -0.000142964 0.000090924 17 16 0.000102695 -0.000020823 0.000071828 18 8 -0.000166640 0.000107362 0.000316823 19 8 0.000147866 0.000237624 -0.000044038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316823 RMS 0.000090195 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 = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.220230135 at pt 276 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 11.68462 # 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 -2.811846 -1.073978 0.056778 2 6 0 -1.581880 -1.392519 0.633317 3 6 0 -0.534933 -0.456522 0.627804 4 6 0 -1.967495 1.110946 -0.552150 5 6 0 -3.006123 0.178925 -0.536148 6 1 0 -3.620184 -1.803864 0.062733 7 1 0 -1.431167 -2.372373 1.082514 8 1 0 -2.120249 2.080277 -1.025567 9 1 0 -3.964189 0.423494 -0.990984 10 6 0 -0.729131 0.804220 0.031516 11 6 0 0.356921 1.839542 0.018188 12 1 0 0.342125 2.441038 0.952335 13 6 0 0.789852 -0.794416 1.208216 14 1 0 0.892601 -1.869517 1.436622 15 1 0 0.964724 -0.255790 2.158038 16 1 0 0.277596 2.518347 -0.857116 17 16 0 2.082285 -0.290200 0.004471 18 8 0 1.698147 1.335904 -0.059257 19 8 0 1.800914 -0.991219 -1.243271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395235 0.000000 3 C 2.427273 1.404357 0.000000 4 C 2.420251 2.796672 2.429297 0.000000 5 C 1.399667 2.421890 2.804524 1.395589 0.000000 6 H 1.089119 2.156259 3.413709 3.406697 2.160366 7 H 2.155050 1.088396 2.163442 3.885008 3.407297 8 H 3.405745 3.886136 3.417925 1.089522 2.153937 9 H 2.160584 3.407588 3.892904 2.156838 1.088385 10 C 2.804633 2.432079 1.408099 1.402958 2.428565 11 C 4.304785 3.818842 2.537508 2.501809 3.791438 12 H 4.806755 4.301132 3.044735 3.060550 4.306217 13 C 3.791594 2.512637 1.485296 3.785796 4.289477 14 H 4.032342 2.644973 2.165316 4.584597 4.825762 15 H 4.398546 3.178384 2.151948 4.220308 4.818220 16 H 4.825417 4.579729 3.422724 2.667248 4.044592 17 S 4.956769 3.877713 2.695558 4.321314 5.138506 18 O 5.114785 4.322329 2.944739 3.705466 4.867872 19 O 4.793175 3.889205 3.040230 4.370086 4.997685 6 7 8 9 10 6 H 0.000000 7 H 2.480918 0.000000 8 H 4.303575 4.974428 0.000000 9 H 2.487928 4.304935 2.479162 0.000000 10 C 3.893747 3.418800 2.163551 3.414097 0.000000 11 C 5.393863 4.697901 2.698841 4.657855 1.500526 12 H 5.874563 5.131320 3.178920 5.137248 2.162099 13 C 4.666854 2.727393 4.660722 5.377796 2.499514 14 H 4.717744 2.403779 5.544413 5.894029 3.428295 15 H 5.273350 3.372976 5.010949 5.888290 2.918024 16 H 5.892395 5.531833 2.443345 4.732765 2.177475 17 S 5.900231 4.223975 4.933703 6.169290 3.017042 18 O 6.177189 4.984733 4.008489 5.810564 2.486484 19 O 5.635099 4.214642 4.985679 5.941504 3.354073 11 12 13 14 15 11 C 0.000000 12 H 1.111147 0.000000 13 C 2.922556 3.276294 0.000000 14 H 4.006998 4.372465 1.103888 0.000000 15 H 3.055945 3.018979 1.105830 1.769112 0.000000 16 H 1.110507 1.812252 3.937309 4.989270 4.154412 17 S 2.740962 3.374354 1.836742 2.441444 2.426515 18 O 1.434760 2.020751 2.640028 3.627848 2.826269 19 O 3.419006 4.327717 2.659090 2.962813 3.578962 16 17 18 19 16 H 0.000000 17 S 3.447778 0.000000 18 O 2.013136 1.672075 0.000000 19 O 3.845343 1.458580 2.613034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9668349 0.7901141 0.6608152 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5727981942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000346 -0.000229 -0.000541 Rot= 1.000000 0.000284 -0.000063 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771705552863E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-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=6.19D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-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=3.71D-07 Max=3.38D-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 -0.000069521 0.000039034 0.000112371 2 6 -0.000049403 0.000029074 0.000038876 3 6 -0.000024066 -0.000048211 -0.000051817 4 6 -0.000031758 -0.000044163 -0.000024711 5 6 -0.000040195 0.000036278 0.000070935 6 1 0.000002502 0.000015813 0.000016494 7 1 -0.000003989 0.000006047 0.000005242 8 1 -0.000002099 -0.000006792 -0.000003627 9 1 0.000000471 0.000005467 0.000012024 10 6 0.000025663 -0.000011549 -0.000079749 11 6 0.000128297 0.000018734 -0.000200381 12 1 0.000015254 -0.000086561 -0.000204612 13 6 -0.000016553 -0.000092435 -0.000073811 14 1 -0.000002331 0.000005305 -0.000019398 15 1 -0.000005214 -0.000023803 -0.000015782 16 1 0.000057886 -0.000149239 0.000110211 17 16 0.000085660 -0.000020613 0.000059998 18 8 -0.000194830 0.000113141 0.000279413 19 8 0.000124228 0.000214472 -0.000031676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279413 RMS 0.000084953 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 = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.262715674 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 11.95038 # 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 -2.817766 -1.071020 0.065159 2 6 0 -1.586116 -1.391546 0.636663 3 6 0 -0.535791 -0.459079 0.623729 4 6 0 -1.969032 1.109059 -0.554034 5 6 0 -3.010674 0.180784 -0.530598 6 1 0 -3.628450 -1.798187 0.077278 7 1 0 -1.436524 -2.370471 1.088310 8 1 0 -2.120973 2.077558 -1.029470 9 1 0 -3.970057 0.427300 -0.981587 10 6 0 -0.728577 0.800435 0.024899 11 6 0 0.357116 1.836299 0.001423 12 1 0 0.329356 2.459514 0.921114 13 6 0 0.788606 -0.801719 1.202482 14 1 0 0.889860 -1.878543 1.423740 15 1 0 0.961759 -0.269837 2.156621 16 1 0 0.286446 2.494193 -0.890614 17 16 0 2.085162 -0.290317 0.007301 18 8 0 1.700757 1.336063 -0.043793 19 8 0 1.807635 -0.980136 -1.247689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395104 0.000000 3 C 2.427731 1.404580 0.000000 4 C 2.420020 2.795963 2.429066 0.000000 5 C 1.399698 2.421588 2.804807 1.395444 0.000000 6 H 1.089094 2.156245 3.414140 3.406509 2.160436 7 H 2.154817 1.088419 2.163464 3.884326 3.407009 8 H 3.405478 3.885455 3.417660 1.089549 2.153647 9 H 2.160652 3.407361 3.893185 2.156780 1.088383 10 C 2.805116 2.431956 1.407885 1.403261 2.429098 11 C 4.305397 3.820820 2.540337 2.499675 3.790223 12 H 4.806424 4.310524 3.058612 3.046699 4.296031 13 C 3.791035 2.511444 1.485391 3.786949 4.289919 14 H 4.030425 2.643315 2.165035 4.583734 4.824358 15 H 4.393280 3.171777 2.151331 4.223569 4.817098 16 H 4.822902 4.575810 3.419229 2.668157 4.043819 17 S 4.965032 3.884210 2.697751 4.325487 5.145757 18 O 5.120837 4.325090 2.944532 3.712038 4.875370 19 O 4.808967 3.903535 3.043904 4.371396 5.007800 6 7 8 9 10 6 H 0.000000 7 H 2.480772 0.000000 8 H 4.303345 4.973774 0.000000 9 H 2.488108 4.304740 2.478862 0.000000 10 C 3.894207 3.418579 2.163679 3.414592 0.000000 11 C 5.394440 4.700573 2.694786 4.655751 1.500764 12 H 5.874036 5.145391 3.155120 5.122023 2.162167 13 C 4.665770 2.724926 4.662349 5.378245 2.501088 14 H 4.715351 2.401369 5.543834 5.892479 3.428268 15 H 5.265884 3.362397 5.016441 5.887033 2.923517 16 H 5.889631 5.527181 2.447147 4.732667 2.176523 17 S 5.909647 4.230591 4.936932 6.177261 3.017809 18 O 6.183739 4.986239 4.015843 5.819230 2.488630 19 O 5.654712 4.232552 4.983079 5.952597 3.349968 11 12 13 14 15 11 C 0.000000 12 H 1.111305 0.000000 13 C 2.930506 3.305407 0.000000 14 H 4.013335 4.402901 1.103974 0.000000 15 H 3.073480 3.061988 1.106011 1.769242 0.000000 16 H 1.110653 1.812568 3.936528 4.984092 4.169119 17 S 2.740196 3.388137 1.836041 2.440801 2.425289 18 O 1.434452 2.018397 2.637296 3.625589 2.822561 19 O 3.405377 4.326685 2.659623 2.964116 3.579016 16 17 18 19 16 H 0.000000 17 S 3.434404 0.000000 18 O 2.014609 1.671971 0.000000 19 O 3.809525 1.458723 2.612578 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9721360 0.7881455 0.6593655 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5162872710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000321 -0.000240 -0.000569 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772092840265E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-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=6.13D-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=4.81D-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 -0.000059089 0.000034387 0.000098966 2 6 -0.000042395 0.000026486 0.000033347 3 6 -0.000020395 -0.000043060 -0.000045473 4 6 -0.000027748 -0.000038222 -0.000018010 5 6 -0.000034247 0.000034319 0.000064105 6 1 0.000002593 0.000013894 0.000014341 7 1 -0.000003329 0.000005356 0.000004437 8 1 -0.000001880 -0.000005775 -0.000002728 9 1 0.000000998 0.000004986 0.000011015 10 6 0.000026764 -0.000000542 -0.000070431 11 6 0.000134403 0.000024586 -0.000184765 12 1 0.000021127 -0.000099341 -0.000211285 13 6 -0.000014294 -0.000083680 -0.000065895 14 1 -0.000002004 0.000006361 -0.000018023 15 1 -0.000004862 -0.000022289 -0.000015809 16 1 0.000058523 -0.000153945 0.000127555 17 16 0.000074056 -0.000019875 0.000052231 18 8 -0.000217101 0.000118088 0.000249090 19 8 0.000108882 0.000198268 -0.000022667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249090 RMS 0.000082187 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 = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.301203237 at pt 359 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 12.21614 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001395 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556598 -1.162920 -0.211371 2 6 0 -1.469944 -1.393667 0.560489 3 6 0 -0.531143 -0.326045 0.903964 4 6 0 -1.980037 1.183245 -0.479037 5 6 0 -2.820327 0.158532 -0.747842 6 1 0 -3.260929 -1.957572 -0.457720 7 1 0 -1.256281 -2.385555 0.957862 8 1 0 -2.154113 2.181338 -0.882214 9 1 0 -3.703096 0.286582 -1.370598 10 6 0 -0.805885 1.011821 0.374727 11 6 0 0.070967 2.040109 0.556293 12 1 0 0.847765 2.051261 1.313021 13 6 0 0.625590 -0.610858 1.579708 14 1 0 0.860686 -1.616591 1.903765 15 1 0 1.205333 0.140951 2.102305 16 1 0 -0.006645 2.972472 0.010765 17 16 0 2.028475 -0.271041 -0.276190 18 8 0 1.741526 1.136394 -0.436827 19 8 0 1.777073 -1.375397 -1.139797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352712 0.000000 3 C 2.459025 1.462580 0.000000 4 C 2.430752 2.825116 2.507975 0.000000 5 C 1.450375 2.438151 2.864200 1.352176 0.000000 6 H 1.090065 2.135969 3.459451 3.392030 2.180870 7 H 2.133722 1.089679 2.184104 3.914694 3.439192 8 H 3.434543 3.915372 3.480148 1.090433 2.133927 9 H 2.181586 3.396954 3.950978 2.137245 1.087889 10 C 2.852719 2.502369 1.464738 1.461825 2.458911 11 C 4.213407 3.763673 2.466190 2.452089 3.687910 12 H 4.923862 4.219669 2.778542 3.458524 4.613511 13 C 3.693110 2.458223 1.369591 3.774457 4.228924 14 H 4.044435 2.699245 2.145297 4.646131 4.871543 15 H 4.604922 3.448095 2.160892 4.230400 4.932503 16 H 4.863442 4.637522 3.457328 2.708416 4.050994 17 S 4.671460 3.768190 2.819119 4.268988 4.890589 18 O 4.879707 4.208252 3.016864 3.722097 4.675836 19 O 4.437097 3.665300 3.256679 4.593379 4.862371 6 7 8 9 10 6 H 0.000000 7 H 2.491116 0.000000 8 H 4.305324 5.004847 0.000000 9 H 2.462739 4.306848 2.495590 0.000000 10 C 3.941764 3.476358 2.182978 3.459185 0.000000 11 C 5.302000 4.637816 2.653343 4.585991 1.363528 12 H 6.007299 4.923259 3.721190 5.570120 2.166885 13 C 4.590183 2.660391 4.645877 5.314812 2.476729 14 H 4.762415 2.442865 5.592402 5.930567 3.467558 15 H 5.559229 3.708439 4.935222 6.014560 2.790688 16 H 5.925806 5.582744 2.456608 4.773460 2.148349 17 S 5.554739 4.096788 4.886253 5.861704 3.178525 18 O 5.881974 4.830748 4.057867 5.589098 2.676460 19 O 5.117189 3.823850 5.307631 5.731291 3.829395 11 12 13 14 15 11 C 0.000000 12 H 1.084518 0.000000 13 C 2.895274 2.684653 0.000000 14 H 3.976278 3.715142 1.082488 0.000000 15 H 2.698841 2.097643 1.083710 1.801986 0.000000 16 H 1.083017 1.809563 3.962519 5.039366 3.723028 17 S 3.141063 3.051680 2.351152 2.815392 2.550400 18 O 2.143305 2.167432 2.892164 3.719297 2.779497 19 O 4.177703 4.315312 3.050596 3.187664 3.624558 16 17 18 19 16 H 0.000000 17 S 3.839848 0.000000 18 O 2.574417 1.445343 0.000000 19 O 4.838327 1.424297 2.608548 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6488358 0.8074566 0.6867968 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7028522336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= 0.012943 0.005901 0.008281 Rot= 0.999984 -0.005559 -0.000730 0.000334 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553292634208E-02 A.U. after 18 cycles NFock= 17 Conv=0.81D-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=3.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.01D-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=2.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054210 -0.000009217 -0.000114761 2 6 0.000067786 -0.000027682 0.000019719 3 6 -0.000377258 0.000128540 0.000067426 4 6 -0.000108845 0.000093153 0.000052051 5 6 -0.000067363 -0.000153776 -0.000077721 6 1 0.000004931 -0.000004759 -0.000012994 7 1 0.000002204 -0.000008232 -0.000010708 8 1 -0.000020090 -0.000000735 -0.000010518 9 1 0.000004201 -0.000016376 -0.000018822 10 6 -0.000479311 -0.000033633 0.000169773 11 6 -0.000846848 0.000847383 0.000961550 12 1 -0.000148930 0.000060649 -0.000106334 13 6 -0.000597137 0.000084615 0.001218872 14 1 -0.000092075 0.000009127 0.000140030 15 1 -0.000075050 -0.000050603 0.000001224 16 1 -0.000210421 0.000094116 0.000215000 17 16 0.001150523 -0.000585665 -0.001537763 18 8 0.001642604 -0.000054708 -0.000830841 19 8 0.000205289 -0.000372198 -0.000125182 ------------------------------------------------------------------- Cartesian Forces: Max 0.001642604 RMS 0.000468392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004492 at pt 18 Maximum DWI gradient std dev = 0.088204736 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 0.26570 # 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 -2.556256 -1.164164 -0.212055 2 6 0 -1.470611 -1.394427 0.559767 3 6 0 -0.532196 -0.325722 0.907160 4 6 0 -1.983090 1.183588 -0.479166 5 6 0 -2.820767 0.158266 -0.749003 6 1 0 -3.260242 -1.958652 -0.459702 7 1 0 -1.256025 -2.386375 0.956660 8 1 0 -2.157409 2.181483 -0.882846 9 1 0 -3.702822 0.284373 -1.373282 10 6 0 -0.808518 1.015322 0.377335 11 6 0 0.055220 2.048522 0.567865 12 1 0 0.847821 2.052746 1.307434 13 6 0 0.614230 -0.609626 1.593713 14 1 0 0.850684 -1.614332 1.919250 15 1 0 1.204686 0.143487 2.101561 16 1 0 -0.031468 2.986418 0.033702 17 16 0 2.033638 -0.272271 -0.283500 18 8 0 1.757571 1.132570 -0.444130 19 8 0 1.779036 -1.378798 -1.141016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351797 0.000000 3 C 2.460173 1.464048 0.000000 4 C 2.431420 2.826336 2.510977 0.000000 5 C 1.451586 2.438577 2.866127 1.351222 0.000000 6 H 1.090017 2.135520 3.460782 3.391927 2.181325 7 H 2.133142 1.089739 2.184644 3.915974 3.439899 8 H 3.435461 3.916625 3.483033 1.090477 2.133392 9 H 2.182045 3.396735 3.952910 2.136705 1.087955 10 C 2.855193 2.505701 1.468151 1.463395 2.460148 11 C 4.213007 3.765916 2.469253 2.449304 3.684903 12 H 4.923931 4.221035 2.778808 3.458530 4.612648 13 C 3.690569 2.455916 1.366107 3.776044 4.228142 14 H 4.043804 2.699067 2.144108 4.648766 4.872497 15 H 4.605155 3.449569 2.159516 4.231297 4.932566 16 H 4.864389 4.641087 3.461781 2.705930 4.048612 17 S 4.676292 3.774930 2.829140 4.276904 4.895642 18 O 4.892643 4.220745 3.032430 3.741173 4.690778 19 O 4.438895 3.667849 3.262789 4.599723 4.865638 6 7 8 9 10 6 H 0.000000 7 H 2.491167 0.000000 8 H 4.305347 5.006156 0.000000 9 H 2.462045 4.306778 2.495566 0.000000 10 C 3.944123 3.479572 2.183460 3.460627 0.000000 11 C 5.301474 4.640995 2.649145 4.582919 1.360091 12 H 6.007518 4.924937 3.720928 5.569715 2.164438 13 C 4.587802 2.657166 4.648184 5.314060 2.478758 14 H 4.762109 2.441485 5.595406 5.931295 3.470667 15 H 5.560094 3.710269 4.935969 6.014816 2.790347 16 H 5.926395 5.587334 2.451042 4.770691 2.146419 17 S 5.558786 4.102355 4.893363 5.865531 3.189428 18 O 5.893585 4.840139 4.076734 5.603450 2.696918 19 O 5.118080 3.824533 5.313930 5.733311 3.838312 11 12 13 14 15 11 C 0.000000 12 H 1.084065 0.000000 13 C 2.903550 2.687888 0.000000 14 H 3.984408 3.717767 1.082275 0.000000 15 H 2.702342 2.098395 1.083386 1.802355 0.000000 16 H 1.082818 1.807564 3.972668 5.049791 3.726443 17 S 3.166235 3.056621 2.377490 2.837713 2.559010 18 O 2.181996 2.177693 2.914666 3.735436 2.786487 19 O 4.199803 4.317125 3.070366 3.206640 3.627884 16 17 18 19 16 H 0.000000 17 S 3.870961 0.000000 18 O 2.620256 1.440692 0.000000 19 O 4.869600 1.422871 2.606354 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6396817 0.8038213 0.6844805 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3095057732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000393 0.000183 0.000274 Rot= 1.000000 -0.000031 0.000033 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584875586088E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-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=2.42D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.42D-05 Max=6.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.49D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.62D-07 Max=5.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.25D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.17D-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 -0.000010346 -0.000095327 -0.000141630 2 6 -0.000001814 -0.000062340 -0.000033396 3 6 -0.000345823 0.000138412 0.000273324 4 6 -0.000305609 0.000087016 0.000048071 5 6 -0.000083553 -0.000130284 -0.000138134 6 1 0.000008858 -0.000010918 -0.000022824 7 1 0.000003431 -0.000008985 -0.000014223 8 1 -0.000035751 0.000000284 -0.000007838 9 1 0.000005630 -0.000024778 -0.000028709 10 6 -0.000530409 0.000216016 0.000315064 11 6 -0.001663797 0.001151742 0.001445430 12 1 -0.000111131 0.000058707 -0.000098019 13 6 -0.001196481 0.000186206 0.001782135 14 1 -0.000125761 0.000025102 0.000191470 15 1 -0.000063082 -0.000022713 0.000004220 16 1 -0.000287378 0.000114594 0.000297608 17 16 0.001767961 -0.000639133 -0.002443612 18 8 0.002643903 -0.000393692 -0.001226597 19 8 0.000331152 -0.000589908 -0.000202340 ------------------------------------------------------------------- Cartesian Forces: Max 0.002643903 RMS 0.000732365 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 = 0.000001795 at pt 14 Maximum DWI gradient std dev = 0.040387106 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.53140 # 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 -2.555921 -1.165405 -0.212934 2 6 0 -1.471257 -1.395032 0.559108 3 6 0 -0.533624 -0.325133 0.910310 4 6 0 -1.986340 1.183955 -0.479002 5 6 0 -2.821307 0.157833 -0.750208 6 1 0 -3.259284 -1.959933 -0.462021 7 1 0 -1.255637 -2.387050 0.955411 8 1 0 -2.161047 2.181634 -0.883144 9 1 0 -3.702492 0.282051 -1.376196 10 6 0 -0.811571 1.018655 0.380108 11 6 0 0.039906 2.056655 0.579350 12 1 0 0.846721 2.054984 1.302873 13 6 0 0.603047 -0.607966 1.607554 14 1 0 0.840029 -1.611573 1.935437 15 1 0 1.203095 0.146167 2.101835 16 1 0 -0.056714 3.000087 0.057143 17 16 0 2.038966 -0.273702 -0.290941 18 8 0 1.773773 1.129170 -0.451257 19 8 0 1.781057 -1.382477 -1.142324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351027 0.000000 3 C 2.461183 1.465327 0.000000 4 C 2.432017 2.827394 2.513547 0.000000 5 C 1.452602 2.438921 2.867764 1.350425 0.000000 6 H 1.089972 2.135149 3.461949 3.391858 2.181698 7 H 2.132647 1.089792 2.185140 3.917083 3.440477 8 H 3.436245 3.917709 3.485522 1.090513 2.132929 9 H 2.182414 3.396531 3.954555 2.136250 1.088016 10 C 2.857372 2.508608 1.471100 1.464745 2.461233 11 C 4.212802 3.768045 2.472121 2.446914 3.682361 12 H 4.924079 4.222419 2.779283 3.458324 4.611806 13 C 3.688359 2.453864 1.363145 3.777516 4.227492 14 H 4.043147 2.698743 2.143067 4.651113 4.873281 15 H 4.605277 3.450718 2.158251 4.232047 4.932554 16 H 4.865213 4.644348 3.465894 2.703561 4.046380 17 S 4.681261 3.781749 2.839695 4.285233 4.900959 18 O 4.905927 4.233515 3.048433 3.760614 4.706126 19 O 4.440750 3.670500 3.269408 4.606501 4.869092 6 7 8 9 10 6 H 0.000000 7 H 2.491213 0.000000 8 H 4.305351 5.007287 0.000000 9 H 2.461431 4.306691 2.495509 0.000000 10 C 3.946196 3.482383 2.183899 3.461880 0.000000 11 C 5.301139 4.643960 2.645506 4.580274 1.357259 12 H 6.007802 4.926693 3.720400 5.569204 2.162268 13 C 4.585691 2.654268 4.650340 5.313432 2.480658 14 H 4.761673 2.440007 5.598150 5.931882 3.473461 15 H 5.560741 3.711716 4.936667 6.014976 2.790064 16 H 5.926869 5.591560 2.445858 4.768005 2.144805 17 S 5.562742 4.107803 4.900969 5.869496 3.200946 18 O 5.905449 4.849726 4.095976 5.618060 2.717974 19 O 5.118721 3.825071 5.320738 5.735387 3.847720 11 12 13 14 15 11 C 0.000000 12 H 1.083716 0.000000 13 C 2.911106 2.691377 0.000000 14 H 3.991875 3.720729 1.082079 0.000000 15 H 2.705722 2.099745 1.083091 1.802541 0.000000 16 H 1.082636 1.805895 3.982098 5.059599 3.729979 17 S 3.191271 3.063409 2.403723 2.860788 2.569114 18 O 2.220062 2.189413 2.937166 3.752314 2.794682 19 O 4.221776 4.320661 3.090211 3.226551 3.632541 16 17 18 19 16 H 0.000000 17 S 3.902657 0.000000 18 O 2.666361 1.436690 0.000000 19 O 4.901325 1.421531 2.604995 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6305525 0.8000970 0.6820910 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9097465372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000424 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627398044918E-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=1.41D-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=2.27D-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=6.90D-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=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.03D-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 0.000007974 -0.000140742 -0.000187828 2 6 -0.000033936 -0.000057346 -0.000050214 3 6 -0.000400741 0.000182716 0.000373567 4 6 -0.000441959 0.000090097 0.000092934 5 6 -0.000109658 -0.000149073 -0.000177712 6 1 0.000014626 -0.000016753 -0.000032507 7 1 0.000005855 -0.000007862 -0.000017041 8 1 -0.000049018 0.000000985 -0.000002205 9 1 0.000006957 -0.000031019 -0.000037513 10 6 -0.000631105 0.000320109 0.000414999 11 6 -0.002027868 0.001285002 0.001703279 12 1 -0.000110440 0.000064941 -0.000081999 13 6 -0.001492274 0.000302319 0.002086786 14 1 -0.000153087 0.000039989 0.000229892 15 1 -0.000070933 -0.000003629 0.000018793 16 1 -0.000332607 0.000126376 0.000346239 17 16 0.002188464 -0.000766156 -0.003005229 18 8 0.003217278 -0.000469206 -0.001406025 19 8 0.000412471 -0.000770746 -0.000268218 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217278 RMS 0.000886899 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 = 0.000001228 at pt 14 Maximum DWI gradient std dev = 0.022654080 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 0.79712 # 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 -2.555572 -1.166679 -0.214068 2 6 0 -1.471905 -1.395458 0.558522 3 6 0 -0.535497 -0.324233 0.913470 4 6 0 -1.989900 1.184355 -0.478466 5 6 0 -2.821982 0.157211 -0.751469 6 1 0 -3.257965 -1.961485 -0.464806 7 1 0 -1.255109 -2.387544 0.954133 8 1 0 -2.165215 2.181832 -0.882920 9 1 0 -3.702136 0.279583 -1.379362 10 6 0 -0.815115 1.021852 0.383079 11 6 0 0.025122 2.064387 0.590700 12 1 0 0.844397 2.057781 1.299580 13 6 0 0.592016 -0.605733 1.621217 14 1 0 0.828797 -1.608128 1.952329 15 1 0 1.200446 0.149269 2.103126 16 1 0 -0.081871 3.013218 0.080765 17 16 0 2.044506 -0.275345 -0.298573 18 8 0 1.790154 1.126195 -0.458089 19 8 0 1.783166 -1.386472 -1.143753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350396 0.000000 3 C 2.462064 1.466415 0.000000 4 C 2.432540 2.828268 2.515674 0.000000 5 C 1.453430 2.439173 2.869116 1.349783 0.000000 6 H 1.089928 2.134853 3.462957 3.391826 2.182002 7 H 2.132231 1.089836 2.185578 3.918000 3.440923 8 H 3.436898 3.918602 3.487601 1.090541 2.132536 9 H 2.182703 3.396335 3.955917 2.135879 1.088070 10 C 2.859273 2.511084 1.473583 1.465874 2.462177 11 C 4.212769 3.769968 2.474668 2.444972 3.680318 12 H 4.924232 4.223658 2.779780 3.457971 4.610998 13 C 3.686494 2.452092 1.360673 3.778806 4.226949 14 H 4.042537 2.698361 2.142174 4.653147 4.873923 15 H 4.605299 3.451586 2.157077 4.232532 4.932413 16 H 4.865970 4.647244 3.469547 2.701491 4.044452 17 S 4.686399 3.788722 2.850939 4.294126 4.906620 18 O 4.919568 4.246559 3.064892 3.780557 4.721948 19 O 4.442665 3.673324 3.276693 4.613869 4.872805 6 7 8 9 10 6 H 0.000000 7 H 2.491254 0.000000 8 H 4.305345 5.008219 0.000000 9 H 2.460912 4.306589 2.495422 0.000000 10 C 3.948003 3.484778 2.184280 3.462954 0.000000 11 C 5.300981 4.646587 2.642523 4.578114 1.354985 12 H 6.008072 4.928303 3.719740 5.568634 2.160348 13 C 4.583874 2.651739 4.652262 5.312909 2.482345 14 H 4.761200 2.438554 5.600584 5.932366 3.475887 15 H 5.561204 3.712864 4.937151 6.014983 2.789704 16 H 5.927301 5.595310 2.441355 4.765611 2.143497 17 S 5.566588 4.113164 4.909270 5.873665 3.213223 18 O 5.917543 4.859460 4.115799 5.633005 2.739686 19 O 5.119044 3.825491 5.328277 5.737577 3.857759 11 12 13 14 15 11 C 0.000000 12 H 1.083405 0.000000 13 C 2.917683 2.694708 0.000000 14 H 3.998412 3.723602 1.081895 0.000000 15 H 2.708597 2.101161 1.082798 1.802584 0.000000 16 H 1.082480 1.804534 3.990479 5.068423 3.733161 17 S 3.216063 3.072105 2.429913 2.884583 2.580871 18 O 2.257321 2.202659 2.959496 3.769727 2.803919 19 O 4.243521 4.325973 3.110217 3.247411 3.638721 16 17 18 19 16 H 0.000000 17 S 3.934466 0.000000 18 O 2.712139 1.433336 0.000000 19 O 4.933060 1.420293 2.604549 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214885 0.7962634 0.6796177 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5037872791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000453 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.675477395669E-02 A.U. after 14 cycles NFock= 13 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=1.43D-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=4.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.67D-08 Max=9.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.73D-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 0.000025599 -0.000170392 -0.000232334 2 6 -0.000054776 -0.000038230 -0.000054315 3 6 -0.000451588 0.000225796 0.000434911 4 6 -0.000545715 0.000091426 0.000148148 5 6 -0.000133367 -0.000166360 -0.000200685 6 1 0.000020847 -0.000021682 -0.000041101 7 1 0.000008096 -0.000005460 -0.000018072 8 1 -0.000060119 0.000002024 0.000005858 9 1 0.000007451 -0.000034786 -0.000042942 10 6 -0.000710699 0.000375043 0.000482592 11 6 -0.002162177 0.001290960 0.001793982 12 1 -0.000110071 0.000068439 -0.000058852 13 6 -0.001622850 0.000413863 0.002184646 14 1 -0.000167078 0.000053435 0.000247777 15 1 -0.000078488 0.000013542 0.000033447 16 1 -0.000345103 0.000122662 0.000362470 17 16 0.002421209 -0.000855343 -0.003293381 18 8 0.003498070 -0.000481649 -0.001437704 19 8 0.000460760 -0.000883287 -0.000314443 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498070 RMS 0.000959052 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 = 0.000000841 at pt 33 Maximum DWI gradient std dev = 0.015913035 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 1.06286 # 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 -2.555173 -1.168000 -0.215467 2 6 0 -1.472562 -1.395715 0.558004 3 6 0 -0.537791 -0.323032 0.916691 4 6 0 -1.993812 1.184798 -0.477555 5 6 0 -2.822798 0.156428 -0.752778 6 1 0 -3.256244 -1.963317 -0.468101 7 1 0 -1.254450 -2.387856 0.952860 8 1 0 -2.169984 2.182111 -0.882100 9 1 0 -3.701797 0.276977 -1.382724 10 6 0 -0.819147 1.024962 0.386263 11 6 0 0.010809 2.071709 0.601884 12 1 0 0.840979 2.060972 1.297506 13 6 0 0.581141 -0.602921 1.634624 14 1 0 0.817224 -1.604004 1.969619 15 1 0 1.196859 0.152872 2.105275 16 1 0 -0.106568 3.025637 0.104185 17 16 0 2.050237 -0.277178 -0.306358 18 8 0 1.806737 1.123515 -0.464611 19 8 0 1.785366 -1.390715 -1.145310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349874 0.000000 3 C 2.462841 1.467345 0.000000 4 C 2.432998 2.828981 2.517434 0.000000 5 C 1.454110 2.439351 2.870238 1.349263 0.000000 6 H 1.089886 2.134616 3.463837 3.391821 2.182254 7 H 2.131881 1.089875 2.185957 3.918750 3.441264 8 H 3.437443 3.919328 3.489333 1.090562 2.132201 9 H 2.182932 3.396147 3.957051 2.135575 1.088119 10 C 2.860936 2.513190 1.475671 1.466823 2.463003 11 C 4.212843 3.771650 2.476863 2.443421 3.678688 12 H 4.924347 4.224691 2.780198 3.457537 4.610229 13 C 3.684918 2.450577 1.358593 3.779898 4.226476 14 H 4.042000 2.697991 2.141404 4.654890 4.874456 15 H 4.605247 3.452242 2.155975 4.232761 4.932152 16 H 4.866666 4.649757 3.472708 2.699777 4.042852 17 S 4.691656 3.795834 2.862838 4.303605 4.912614 18 O 4.933496 4.259819 3.081770 3.801065 4.738237 19 O 4.444603 3.676329 3.284639 4.621835 4.876773 6 7 8 9 10 6 H 0.000000 7 H 2.491293 0.000000 8 H 4.305337 5.008979 0.000000 9 H 2.460481 4.306482 2.495318 0.000000 10 C 3.949582 3.486811 2.184604 3.463881 0.000000 11 C 5.300938 4.648848 2.640124 4.576372 1.353144 12 H 6.008286 4.929672 3.719039 5.568041 2.158633 13 C 4.582319 2.649564 4.653922 5.312454 2.483791 14 H 4.760748 2.437223 5.602711 5.932777 3.477958 15 H 5.561533 3.713796 4.937393 6.014846 2.789234 16 H 5.927700 5.598552 2.437617 4.763580 2.142436 17 S 5.570275 4.118440 4.918317 5.878057 3.226245 18 O 5.929782 4.869273 4.136330 5.648319 2.762058 19 O 5.119015 3.825845 5.336587 5.739906 3.868424 11 12 13 14 15 11 C 0.000000 12 H 1.083138 0.000000 13 C 2.923265 2.697682 0.000000 14 H 4.003982 3.726170 1.081722 0.000000 15 H 2.710873 2.102376 1.082518 1.802537 0.000000 16 H 1.082340 1.803452 3.997702 5.076102 3.735781 17 S 3.240592 3.082471 2.455965 2.908756 2.594064 18 O 2.293870 2.217334 2.981519 3.787344 2.813967 19 O 4.264988 4.332824 3.130306 3.268880 3.646273 16 17 18 19 16 H 0.000000 17 S 3.965972 0.000000 18 O 2.757232 1.430482 0.000000 19 O 4.964355 1.419142 2.604835 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6125588 0.7923321 0.6770684 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0942545373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000474 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.725481635573E-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=1.13D-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=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.25D-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=8.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-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 0.000043747 -0.000188592 -0.000272392 2 6 -0.000066955 -0.000014129 -0.000050417 3 6 -0.000495645 0.000263871 0.000469654 4 6 -0.000622890 0.000092940 0.000204008 5 6 -0.000154082 -0.000179618 -0.000210378 6 1 0.000027032 -0.000025556 -0.000048474 7 1 0.000009927 -0.000002621 -0.000017794 8 1 -0.000069365 0.000003333 0.000014904 9 1 0.000007082 -0.000036689 -0.000045398 10 6 -0.000771324 0.000397264 0.000525101 11 6 -0.002151249 0.001223929 0.001776455 12 1 -0.000110590 0.000069240 -0.000035011 13 6 -0.001640788 0.000509442 0.002148407 14 1 -0.000170140 0.000064354 0.000249848 15 1 -0.000084662 0.000027922 0.000045409 16 1 -0.000335538 0.000111426 0.000355141 17 16 0.002518085 -0.000913719 -0.003381327 18 8 0.003582636 -0.000465565 -0.001381234 19 8 0.000484719 -0.000937229 -0.000346502 ------------------------------------------------------------------- Cartesian Forces: Max 0.003582636 RMS 0.000975674 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= -0.0002805653 Current lowest Hessian eigenvalue = 0.0000097652 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000565 at pt 67 Maximum DWI gradient std dev = 0.012461482 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 1.32860 # 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 -2.554692 -1.169384 -0.217144 2 6 0 -1.473229 -1.395811 0.557556 3 6 0 -0.540495 -0.321538 0.920015 4 6 0 -1.998117 1.185295 -0.476267 5 6 0 -2.823765 0.155503 -0.754123 6 1 0 -3.254079 -1.965435 -0.471950 7 1 0 -1.253670 -2.387985 0.951618 8 1 0 -2.175427 2.182501 -0.880617 9 1 0 -3.701519 0.274237 -1.386222 10 6 0 -0.823669 1.028027 0.389669 11 6 0 -0.003080 2.078627 0.612862 12 1 0 0.836563 2.064435 1.296595 13 6 0 0.570435 -0.599534 1.647714 14 1 0 0.805531 -1.599219 1.987026 15 1 0 1.192436 0.157034 2.108141 16 1 0 -0.130521 3.037240 0.127066 17 16 0 2.056147 -0.279193 -0.314251 18 8 0 1.823543 1.121031 -0.470819 19 8 0 1.787658 -1.395146 -1.147007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349441 0.000000 3 C 2.463526 1.468139 0.000000 4 C 2.433400 2.829559 2.518891 0.000000 5 C 1.454673 2.439472 2.871172 1.348841 0.000000 6 H 1.089846 2.134427 3.464607 3.391837 2.182468 7 H 2.131584 1.089908 2.186280 3.919360 3.441523 8 H 3.437903 3.919916 3.490772 1.090577 2.131916 9 H 2.183116 3.395969 3.957998 2.135327 1.088163 10 C 2.862390 2.514976 1.477424 1.467620 2.463726 11 C 4.212981 3.773078 2.478699 2.442215 3.677406 12 H 4.924389 4.225474 2.780463 3.457071 4.609498 13 C 3.683590 2.449298 1.356831 3.780789 4.226049 14 H 4.041562 2.697686 2.140740 4.656369 4.874909 15 H 4.605138 3.452740 2.154930 4.232742 4.931777 16 H 4.867317 4.651896 3.475376 2.698449 4.041593 17 S 4.696988 3.803074 2.875370 4.313702 4.918942 18 O 4.947655 4.273260 3.099048 3.822204 4.754995 19 O 4.446528 3.679527 3.293252 4.630406 4.880993 6 7 8 9 10 6 H 0.000000 7 H 2.491331 0.000000 8 H 4.305331 5.009597 0.000000 9 H 2.460127 4.306377 2.495209 0.000000 10 C 3.950961 3.488528 2.184877 3.464680 0.000000 11 C 5.300966 4.650737 2.638249 4.574998 1.351644 12 H 6.008407 4.930733 3.718370 5.567450 2.157088 13 C 4.581000 2.647728 4.655312 5.312045 2.484986 14 H 4.760369 2.436089 5.604542 5.933139 3.479693 15 H 5.561765 3.714580 4.937376 6.014574 2.788628 16 H 5.928085 5.601287 2.434675 4.761959 2.141577 17 S 5.573758 4.123629 4.928176 5.882697 3.240010 18 O 5.942097 4.879115 4.157693 5.664038 2.785107 19 O 5.118598 3.826177 5.345705 5.742397 3.879713 11 12 13 14 15 11 C 0.000000 12 H 1.082910 0.000000 13 C 2.927864 2.700156 0.000000 14 H 4.008582 3.728274 1.081561 0.000000 15 H 2.712496 2.103195 1.082254 1.802440 0.000000 16 H 1.082210 1.802609 4.003728 5.082559 3.737707 17 S 3.264853 3.094317 2.481786 2.932982 2.608500 18 O 2.329786 2.233358 3.003133 3.804880 2.824645 19 O 4.286138 4.341022 3.150412 3.290651 3.655070 16 17 18 19 16 H 0.000000 17 S 3.996874 0.000000 18 O 2.801372 1.428022 0.000000 19 O 4.994869 1.418069 2.605699 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6038131 0.7883118 0.6744467 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6829549994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000488 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775050080233E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-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=6.80D-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=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.45D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-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 0.000062721 -0.000198722 -0.000305557 2 6 -0.000073142 0.000009402 -0.000042509 3 6 -0.000529018 0.000293678 0.000486936 4 6 -0.000678666 0.000094676 0.000254218 5 6 -0.000171116 -0.000186895 -0.000209439 6 1 0.000032828 -0.000028293 -0.000054491 7 1 0.000011287 0.000000168 -0.000016659 8 1 -0.000076863 0.000004740 0.000023899 9 1 0.000005972 -0.000037177 -0.000045363 10 6 -0.000812520 0.000400249 0.000548136 11 6 -0.002056447 0.001119952 0.001689737 12 1 -0.000109998 0.000067607 -0.000013289 13 6 -0.001587049 0.000582657 0.002028691 14 1 -0.000164782 0.000072098 0.000240238 15 1 -0.000088405 0.000039554 0.000053839 16 1 -0.000312372 0.000097350 0.000331880 17 16 0.002519027 -0.000945258 -0.003324856 18 8 0.003538063 -0.000442857 -0.001276615 19 8 0.000490481 -0.000942927 -0.000368796 ------------------------------------------------------------------- Cartesian Forces: Max 0.003538063 RMS 0.000955844 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 = 0.000000369 at pt 33 Maximum DWI gradient std dev = 0.010561136 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 1.59435 # 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 -2.554097 -1.170839 -0.219109 2 6 0 -1.473906 -1.395760 0.557175 3 6 0 -0.543598 -0.319762 0.923475 4 6 0 -2.002850 1.185858 -0.474595 5 6 0 -2.824892 0.154454 -0.755487 6 1 0 -3.251432 -1.967840 -0.476392 7 1 0 -1.252772 -2.387939 0.950422 8 1 0 -2.181608 2.183029 -0.878420 9 1 0 -3.701344 0.271371 -1.389794 10 6 0 -0.828684 1.031080 0.393306 11 6 0 -0.016591 2.085165 0.623586 12 1 0 0.831249 2.068090 1.296753 13 6 0 0.559915 -0.595596 1.660427 14 1 0 0.793921 -1.593819 2.004284 15 1 0 1.187269 0.161779 2.111602 16 1 0 -0.153537 3.047994 0.149119 17 16 0 2.062225 -0.281389 -0.322198 18 8 0 1.840588 1.118656 -0.476716 19 8 0 1.790039 -1.399697 -1.148865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349080 0.000000 3 C 2.464129 1.468816 0.000000 4 C 2.433755 2.830032 2.520100 0.000000 5 C 1.455140 2.439551 2.871950 1.348497 0.000000 6 H 1.089808 2.134276 3.465278 3.391868 2.182651 7 H 2.131333 1.089937 2.186552 3.919861 3.441722 8 H 3.438295 3.920396 3.491971 1.090587 2.131676 9 H 2.183266 3.395805 3.958789 2.135125 1.088202 10 C 2.863660 2.516489 1.478894 1.468290 2.464355 11 C 4.213150 3.774257 2.480190 2.441307 3.676417 12 H 4.924334 4.225988 2.780536 3.456606 4.608802 13 C 3.682476 2.448236 1.355332 3.781490 4.225652 14 H 4.041239 2.697479 2.140170 4.657614 4.875305 15 H 4.604987 3.453118 2.153934 4.232495 4.931297 16 H 4.867939 4.653690 3.477579 2.697505 4.040671 17 S 4.702359 3.810426 2.888510 4.324451 4.925608 18 O 4.961996 4.286851 3.116717 3.844027 4.772222 19 O 4.448408 3.682923 3.302531 4.639584 4.885460 6 7 8 9 10 6 H 0.000000 7 H 2.491370 0.000000 8 H 4.305330 5.010105 0.000000 9 H 2.459836 4.306280 2.495103 0.000000 10 C 3.952165 3.489974 2.185103 3.465369 0.000000 11 C 5.301037 4.652271 2.636834 4.573943 1.350414 12 H 6.008416 4.931458 3.717780 5.566878 2.155686 13 C 4.579893 2.646211 4.656442 5.311668 2.485936 14 H 4.760097 2.435201 5.606098 5.933473 3.481119 15 H 5.561929 3.715266 4.937106 6.014177 2.787883 16 H 5.928475 5.603550 2.432503 4.760759 2.140886 17 S 5.576992 4.128719 4.938912 5.887617 3.254516 18 O 5.954421 4.888948 4.179990 5.680195 2.808847 19 O 5.117756 3.826529 5.355655 5.745067 3.891616 11 12 13 14 15 11 C 0.000000 12 H 1.082718 0.000000 13 C 2.931532 2.702056 0.000000 14 H 4.012253 3.729822 1.081408 0.000000 15 H 2.713463 2.103509 1.082012 1.802322 0.000000 16 H 1.082087 1.801965 4.008593 5.087803 3.738895 17 S 3.288854 3.107468 2.507283 2.956956 2.623991 18 O 2.365147 2.250641 3.024263 3.822092 2.835812 19 O 4.306942 4.350387 3.170474 3.312443 3.664995 16 17 18 19 16 H 0.000000 17 S 4.026975 0.000000 18 O 2.844390 1.425876 0.000000 19 O 5.024361 1.417066 2.606998 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952894 0.7842114 0.6717545 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2712421372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.822708701816E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=1.90D-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=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.88D-08 Max=6.43D-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=2.54D-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 0.000081521 -0.000202840 -0.000330424 2 6 -0.000074984 0.000029715 -0.000033400 3 6 -0.000550440 0.000314247 0.000491489 4 6 -0.000716616 0.000096255 0.000295920 5 6 -0.000184417 -0.000188147 -0.000200104 6 1 0.000037970 -0.000029888 -0.000059028 7 1 0.000012243 0.000002645 -0.000015104 8 1 -0.000082654 0.000006018 0.000032115 9 1 0.000004335 -0.000036610 -0.000043419 10 6 -0.000835386 0.000391940 0.000555747 11 6 -0.001917156 0.001002856 0.001561317 12 1 -0.000107824 0.000064376 0.000004618 13 6 -0.001490054 0.000631289 0.001861815 14 1 -0.000153641 0.000076507 0.000222859 15 1 -0.000089603 0.000048374 0.000058879 16 1 -0.000282350 0.000083348 0.000299330 17 16 0.002455435 -0.000956077 -0.003167405 18 8 0.003411030 -0.000422124 -0.001150312 19 8 0.000482591 -0.000911884 -0.000384890 ------------------------------------------------------------------- Cartesian Forces: Max 0.003411030 RMS 0.000913056 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 = 0.000000230 at pt 33 Maximum DWI gradient std dev = 0.009177899 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 1.86009 # 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 -2.553367 -1.172369 -0.221361 2 6 0 -1.474589 -1.395573 0.556857 3 6 0 -0.547086 -0.317715 0.927089 4 6 0 -2.008041 1.186495 -0.472537 5 6 0 -2.826190 0.153300 -0.756848 6 1 0 -3.248276 -1.970530 -0.481447 7 1 0 -1.251756 -2.387726 0.949278 8 1 0 -2.188581 2.183711 -0.875474 9 1 0 -3.701315 0.268387 -1.393379 10 6 0 -0.834188 1.034150 0.397171 11 6 0 -0.029768 2.091362 0.634003 12 1 0 0.825132 2.071892 1.297854 13 6 0 0.549603 -0.591146 1.672716 14 1 0 0.782566 -1.587867 2.021156 15 1 0 1.181449 0.167101 2.115554 16 1 0 -0.175522 3.057917 0.170120 17 16 0 2.068466 -0.283769 -0.330139 18 8 0 1.857883 1.116313 -0.482314 19 8 0 1.792500 -1.404302 -1.150910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348779 0.000000 3 C 2.464657 1.469392 0.000000 4 C 2.434072 2.830424 2.521109 0.000000 5 C 1.455532 2.439600 2.872597 1.348218 0.000000 6 H 1.089773 2.134154 3.465862 3.391912 2.182809 7 H 2.131122 1.089962 2.186779 3.920279 3.441878 8 H 3.438634 3.920794 3.492974 1.090592 2.131475 9 H 2.183388 3.395657 3.959450 2.134959 1.088238 10 C 2.864766 2.517770 1.480128 1.468854 2.464899 11 C 4.213329 3.775206 2.481364 2.440651 3.675667 12 H 4.924175 4.226241 2.780408 3.456166 4.608140 13 C 3.681545 2.447366 1.354050 3.782018 4.225276 14 H 4.041036 2.697388 2.139683 4.658656 4.875663 15 H 4.604802 3.453408 2.152981 4.232047 4.930725 16 H 4.868544 4.655182 3.479361 2.696916 4.040063 17 S 4.707736 3.817867 2.902221 4.335881 4.932622 18 O 4.976473 4.300560 3.134761 3.866574 4.789916 19 O 4.450215 3.686518 3.312464 4.649359 4.890164 6 7 8 9 10 6 H 0.000000 7 H 2.491409 0.000000 8 H 4.305337 5.010529 0.000000 9 H 2.459596 4.306195 2.495007 0.000000 10 C 3.953213 3.491192 2.185290 3.465960 0.000000 11 C 5.301131 4.653481 2.635815 4.573158 1.349400 12 H 6.008307 4.931852 3.717301 5.566336 2.154410 13 C 4.578974 2.644987 4.657333 5.311312 2.486660 14 H 4.759952 2.434577 5.607403 5.933795 3.482268 15 H 5.562045 3.715889 4.936604 6.013672 2.787007 16 H 5.928882 5.605390 2.431030 4.759961 2.140334 17 S 5.579946 4.133693 4.950585 5.892854 3.269754 18 O 5.966696 4.898735 4.203305 5.696815 2.833283 19 O 5.116465 3.826932 5.366442 5.747929 3.904113 11 12 13 14 15 11 C 0.000000 12 H 1.082558 0.000000 13 C 2.934356 2.703370 0.000000 14 H 4.015072 3.730792 1.081265 0.000000 15 H 2.713820 2.103288 1.081792 1.802201 0.000000 16 H 1.081970 1.801483 4.012389 5.091913 3.739372 17 S 3.312613 3.121759 2.532360 2.980401 2.640359 18 O 2.400023 2.269075 3.044859 3.838783 2.847364 19 O 4.327384 4.360754 3.190436 3.334016 3.675933 16 17 18 19 16 H 0.000000 17 S 4.056181 0.000000 18 O 2.886214 1.423985 0.000000 19 O 5.052686 1.416128 2.608601 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5870163 0.7800398 0.6689922 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8601210334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867599997969E-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=5.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.81D-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 0.000098710 -0.000202164 -0.000346290 2 6 -0.000073407 0.000045878 -0.000025161 3 6 -0.000559734 0.000325913 0.000485588 4 6 -0.000739446 0.000097124 0.000328168 5 6 -0.000194322 -0.000184232 -0.000184310 6 1 0.000042255 -0.000030394 -0.000061974 7 1 0.000012920 0.000004701 -0.000013490 8 1 -0.000086788 0.000006971 0.000039121 9 1 0.000002362 -0.000035292 -0.000040111 10 6 -0.000841650 0.000377087 0.000550919 11 6 -0.001758844 0.000887432 0.001410770 12 1 -0.000104113 0.000060405 0.000018019 13 6 -0.001369694 0.000656115 0.001673190 14 1 -0.000139081 0.000077801 0.000201036 15 1 -0.000088540 0.000054466 0.000061082 16 1 -0.000250337 0.000070884 0.000262696 17 16 0.002350831 -0.000951738 -0.002943364 18 8 0.003234192 -0.000406061 -0.001018887 19 8 0.000464685 -0.000854897 -0.000397002 ------------------------------------------------------------------- Cartesian Forces: Max 0.003234192 RMS 0.000856849 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 = 0.000000132 at pt 33 Maximum DWI gradient std dev = 0.008106041 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 2.12584 # 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 -2.552488 -1.173974 -0.223894 2 6 0 -1.475269 -1.395262 0.556591 3 6 0 -0.550936 -0.315409 0.930860 4 6 0 -2.013712 1.187214 -0.470090 5 6 0 -2.827671 0.152055 -0.758179 6 1 0 -3.244600 -1.973492 -0.487113 7 1 0 -1.250612 -2.387359 0.948174 8 1 0 -2.196385 2.184554 -0.871759 9 1 0 -3.701474 0.265294 -1.396910 10 6 0 -0.840171 1.037259 0.401257 11 6 0 -0.042657 2.097272 0.644058 12 1 0 0.818311 2.075833 1.299744 13 6 0 0.539520 -0.586235 1.684537 14 1 0 0.771605 -1.581442 2.037444 15 1 0 1.175060 0.172968 2.119908 16 1 0 -0.196468 3.067070 0.189906 17 16 0 2.074864 -0.286342 -0.338005 18 8 0 1.875430 1.113942 -0.487624 19 8 0 1.795031 -1.408897 -1.153172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348527 0.000000 3 C 2.465116 1.469881 0.000000 4 C 2.434358 2.830755 2.521954 0.000000 5 C 1.455864 2.439631 2.873134 1.347990 0.000000 6 H 1.089740 2.134057 3.466368 3.391967 2.182947 7 H 2.130945 1.089984 2.186966 3.920633 3.442003 8 H 3.438931 3.921132 3.493817 1.090594 2.131308 9 H 2.183490 3.395526 3.960002 2.134824 1.088270 10 C 2.865727 2.518857 1.481164 1.469330 2.465367 11 C 4.213507 3.775954 2.482264 2.440202 3.675111 12 H 4.923921 4.226262 2.780099 3.455765 4.607510 13 C 3.680769 2.446664 1.352949 3.782398 4.224916 14 H 4.040949 2.697412 2.139271 4.659525 4.875993 15 H 4.604593 3.453629 2.152072 4.231437 4.930080 16 H 4.869139 4.656415 3.480780 2.696633 4.039729 17 S 4.713098 3.825369 2.916451 4.348018 4.939999 18 O 4.991049 4.314357 3.153157 3.889872 4.808076 19 O 4.451928 3.690303 3.323020 4.659712 4.895096 6 7 8 9 10 6 H 0.000000 7 H 2.491450 0.000000 8 H 4.305352 5.010891 0.000000 9 H 2.459396 4.306125 2.494922 0.000000 10 C 3.954125 3.492219 2.185445 3.466467 0.000000 11 C 5.301236 4.654413 2.635121 4.572596 1.348558 12 H 6.008089 4.931949 3.716939 5.565829 2.153248 13 C 4.578221 2.644022 4.658015 5.310975 2.487185 14 H 4.759936 2.434209 5.608489 5.934109 3.483177 15 H 5.562126 3.716466 4.935909 6.013080 2.786022 16 H 5.929311 5.606869 2.430151 4.759517 2.139896 17 S 5.582599 4.138516 4.963244 5.898446 3.285704 18 O 5.978876 4.908438 4.227701 5.713919 2.858405 19 O 5.114713 3.827399 5.378056 5.750991 3.917169 11 12 13 14 15 11 C 0.000000 12 H 1.082428 0.000000 13 C 2.936451 2.704144 0.000000 14 H 4.017149 3.731225 1.081130 0.000000 15 H 2.713655 2.102578 1.081595 1.802090 0.000000 16 H 1.081859 1.801129 4.015251 5.095019 3.739228 17 S 3.336159 3.137039 2.556930 3.003085 2.657433 18 O 2.434482 2.288541 3.064889 3.854801 2.859227 19 O 4.347454 4.371970 3.210245 3.355175 3.687779 16 17 18 19 16 H 0.000000 17 S 4.084483 0.000000 18 O 2.926862 1.422306 0.000000 19 O 5.079784 1.415251 2.610390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5790164 0.7758065 0.6661602 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4503643049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909289506313E-02 A.U. after 14 cycles NFock= 13 Conv=0.51D-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=4.98D-06 Max=5.51D-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=6.77D-08 Max=5.28D-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=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112927 -0.000197572 -0.000352995 2 6 -0.000068918 0.000057894 -0.000019309 3 6 -0.000557378 0.000329646 0.000470512 4 6 -0.000749452 0.000096786 0.000350974 5 6 -0.000201446 -0.000176296 -0.000163708 6 1 0.000045528 -0.000029909 -0.000063266 7 1 0.000013449 0.000006317 -0.000012103 8 1 -0.000089345 0.000007463 0.000044693 9 1 0.000000206 -0.000033462 -0.000035902 10 6 -0.000833413 0.000358609 0.000535926 11 6 -0.001597552 0.000781863 0.001252126 12 1 -0.000099210 0.000056360 0.000026936 13 6 -0.001239715 0.000660058 0.001480038 14 1 -0.000123037 0.000076490 0.000177385 15 1 -0.000085684 0.000058036 0.000061105 16 1 -0.000219468 0.000060452 0.000225771 17 16 0.002222296 -0.000936597 -0.002680001 18 8 0.003030428 -0.000394530 -0.000891920 19 8 0.000439783 -0.000781607 -0.000406262 ------------------------------------------------------------------- Cartesian Forces: Max 0.003030428 RMS 0.000793930 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 = 0.000000065 at pt 33 Maximum DWI gradient std dev = 0.007252465 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 2.39159 # 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 -2.551454 -1.175650 -0.226687 2 6 0 -1.475931 -1.394838 0.556357 3 6 0 -0.555114 -0.312862 0.934770 4 6 0 -2.019876 1.188015 -0.467257 5 6 0 -2.829353 0.150736 -0.759448 6 1 0 -3.240411 -1.976707 -0.493357 7 1 0 -1.249320 -2.386849 0.947083 8 1 0 -2.205047 2.185558 -0.867273 9 1 0 -3.701863 0.262106 -1.400321 10 6 0 -0.846609 1.040424 0.405542 11 6 0 -0.055307 2.102955 0.653698 12 1 0 0.810877 2.079932 1.302248 13 6 0 0.529686 -0.580923 1.695859 14 1 0 0.761137 -1.574631 2.052991 15 1 0 1.168184 0.179328 2.124592 16 1 0 -0.216438 3.075539 0.208381 17 16 0 2.081415 -0.289114 -0.345728 18 8 0 1.893231 1.111488 -0.492661 19 8 0 1.797619 -1.413422 -1.155677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348314 0.000000 3 C 2.465514 1.470297 0.000000 4 C 2.434617 2.831041 2.522665 0.000000 5 C 1.456146 2.439650 2.873580 1.347804 0.000000 6 H 1.089710 2.133978 3.466806 3.392028 2.183068 7 H 2.130796 1.090003 2.187121 3.920940 3.442105 8 H 3.439195 3.921424 3.494530 1.090593 2.131170 9 H 2.183575 3.395413 3.960463 2.134713 1.088300 10 C 2.866565 2.519780 1.482038 1.469734 2.465770 11 C 4.213677 3.776533 2.482938 2.439915 3.674707 12 H 4.923588 4.226094 2.779646 3.455405 4.606915 13 C 3.680123 2.446103 1.352000 3.782655 4.224571 14 H 4.040962 2.697538 2.138924 4.660246 4.876302 15 H 4.604366 3.453796 2.151206 4.230705 4.929382 16 H 4.869722 4.657433 3.481896 2.696595 4.039615 17 S 4.718431 3.832896 2.931130 4.360879 4.947755 18 O 5.005693 4.328205 3.171864 3.913937 4.826699 19 O 4.453537 3.694258 3.334149 4.670617 4.900251 6 7 8 9 10 6 H 0.000000 7 H 2.491491 0.000000 8 H 4.305374 5.011208 0.000000 9 H 2.459229 4.306070 2.494848 0.000000 10 C 3.954920 3.493086 2.185576 3.466900 0.000000 11 C 5.301346 4.655114 2.634683 4.572209 1.347855 12 H 6.007783 4.931804 3.716689 5.565357 2.152189 13 C 4.577610 2.643274 4.658521 5.310653 2.487543 14 H 4.760035 2.434064 5.609385 5.934420 3.483884 15 H 5.562181 3.717005 4.935069 6.012423 2.784962 16 H 5.929759 5.608049 2.429745 4.759361 2.139551 17 S 5.584944 4.143145 4.976923 5.904432 3.302333 18 O 5.990929 4.918013 4.253215 5.731525 2.884188 19 O 5.112505 3.827924 5.390470 5.754264 3.930739 11 12 13 14 15 11 C 0.000000 12 H 1.082322 0.000000 13 C 2.937944 2.704467 0.000000 14 H 4.018612 3.731209 1.081004 0.000000 15 H 2.713080 2.101479 1.081422 1.801995 0.000000 16 H 1.081753 1.800876 4.017338 5.097285 3.738594 17 S 3.359527 3.153168 2.580909 3.024820 2.675053 18 O 2.468591 2.308911 3.084336 3.870041 2.871347 19 O 4.367159 4.383899 3.229856 3.375772 3.700434 16 17 18 19 16 H 0.000000 17 S 4.111941 0.000000 18 O 2.966422 1.420806 0.000000 19 O 5.105668 1.414435 2.612260 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5713083 0.7715214 0.6632584 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0425931537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947627028728E-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=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.95D-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=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.27D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.38D-08 Max=6.29D-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 0.000123150 -0.000189759 -0.000350922 2 6 -0.000061794 0.000066189 -0.000016803 3 6 -0.000544432 0.000326744 0.000447297 4 6 -0.000748668 0.000094938 0.000364804 5 6 -0.000206560 -0.000165503 -0.000139673 6 1 0.000047703 -0.000028576 -0.000062934 7 1 0.000013980 0.000007520 -0.000011140 8 1 -0.000090441 0.000007427 0.000048764 9 1 -0.000002043 -0.000031313 -0.000031146 10 6 -0.000813050 0.000338312 0.000512692 11 6 -0.001442880 0.000689624 0.001095298 12 1 -0.000093545 0.000052625 0.000031907 13 6 -0.001109374 0.000647273 0.001293437 14 1 -0.000106931 0.000073237 0.000153804 15 1 -0.000081561 0.000059449 0.000059552 16 1 -0.000191472 0.000051982 0.000191044 17 16 0.002081749 -0.000913868 -0.002398876 18 8 0.002815680 -0.000386329 -0.000774233 19 8 0.000410488 -0.000699972 -0.000412872 ------------------------------------------------------------------- Cartesian Forces: Max 0.002815680 RMS 0.000728951 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 = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006580378 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 2.65733 # 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 -2.550271 -1.177387 -0.229709 2 6 0 -1.476553 -1.394311 0.556128 3 6 0 -0.559575 -0.310090 0.938784 4 6 0 -2.026538 1.188896 -0.464048 5 6 0 -2.831255 0.149357 -0.760616 6 1 0 -3.235738 -1.980147 -0.500117 7 1 0 -1.247849 -2.386212 0.945959 8 1 0 -2.214573 2.186711 -0.862035 9 1 0 -3.702531 0.258835 -1.403537 10 6 0 -0.853474 1.043656 0.409996 11 6 0 -0.067765 2.108472 0.662880 12 1 0 0.802916 2.084224 1.305192 13 6 0 0.520118 -0.575269 1.706656 14 1 0 0.751228 -1.567519 2.067685 15 1 0 1.160896 0.186122 2.129544 16 1 0 -0.235546 3.083425 0.225511 17 16 0 2.088115 -0.292095 -0.353241 18 8 0 1.911280 1.108908 -0.497435 19 8 0 1.800250 -1.417822 -1.158453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348134 0.000000 3 C 2.465857 1.470649 0.000000 4 C 2.434853 2.831290 2.523267 0.000000 5 C 1.456387 2.439660 2.873949 1.347652 0.000000 6 H 1.089683 2.133913 3.467185 3.392094 2.183175 7 H 2.130671 1.090019 2.187248 3.921209 3.442192 8 H 3.439431 3.921680 3.495136 1.090589 2.131055 9 H 2.183647 3.395315 3.960848 2.134621 1.088327 10 C 2.867295 2.520569 1.482775 1.470078 2.466115 11 C 4.213837 3.776979 2.483433 2.439750 3.674418 12 H 4.923200 4.225788 2.779096 3.455088 4.606352 13 C 3.679585 2.445657 1.351179 3.782816 4.224242 14 H 4.041054 2.697743 2.138633 4.660846 4.876591 15 H 4.604128 3.453917 2.150386 4.229895 4.928656 16 H 4.870287 4.658275 3.482771 2.696736 4.039667 17 S 4.723730 3.840402 2.946169 4.374469 4.955909 18 O 5.020385 4.342063 3.190831 3.938772 4.845786 19 O 4.455043 3.698348 3.345780 4.682039 4.905626 6 7 8 9 10 6 H 0.000000 7 H 2.491531 0.000000 8 H 4.305400 5.011489 0.000000 9 H 2.459087 4.306028 2.494785 0.000000 10 C 3.955613 3.493821 2.185687 3.467272 0.000000 11 C 5.301454 4.655633 2.634439 4.571954 1.347264 12 H 6.007410 4.931479 3.716533 5.564918 2.151228 13 C 4.577115 2.642704 4.658888 5.310349 2.487770 14 H 4.760227 2.434099 5.610122 5.934722 3.484427 15 H 5.562214 3.717503 4.934135 6.011728 2.783863 16 H 5.930215 5.608987 2.429691 4.759422 2.139282 17 S 5.586993 4.147517 4.991640 5.910857 3.319594 18 O 6.002837 4.927408 4.279866 5.749654 2.910593 19 O 5.109872 3.828477 5.403640 5.757764 3.944763 11 12 13 14 15 11 C 0.000000 12 H 1.082238 0.000000 13 C 2.938969 2.704450 0.000000 14 H 4.019594 3.730856 1.080885 0.000000 15 H 2.712221 2.100118 1.081271 1.801918 0.000000 16 H 1.081654 1.800699 4.018813 5.098883 3.737614 17 S 3.382756 3.170020 2.604223 3.045464 2.693074 18 O 2.502414 2.330059 3.103193 3.884434 2.883684 19 O 4.386511 4.396424 3.249228 3.395707 3.713804 16 17 18 19 16 H 0.000000 17 S 4.138658 0.000000 18 O 3.005034 1.419462 0.000000 19 O 5.130404 1.413681 2.614122 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5639088 0.7671945 0.6602868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6373506589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982646976433E-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=1.77D-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=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-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=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-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 0.000128815 -0.000179364 -0.000340985 2 6 -0.000052243 0.000071304 -0.000018042 3 6 -0.000522485 0.000318579 0.000417178 4 6 -0.000738926 0.000091539 0.000370392 5 6 -0.000210459 -0.000152936 -0.000113351 6 1 0.000048751 -0.000026570 -0.000061113 7 1 0.000014607 0.000008369 -0.000010718 8 1 -0.000090218 0.000006871 0.000051366 9 1 -0.000004346 -0.000029000 -0.000026096 10 6 -0.000783088 0.000317278 0.000482946 11 6 -0.001299927 0.000611164 0.000947006 12 1 -0.000087525 0.000049346 0.000033756 13 6 -0.000984624 0.000622389 0.001119922 14 1 -0.000091698 0.000068732 0.000131549 15 1 -0.000076626 0.000059159 0.000056937 16 1 -0.000167061 0.000045158 0.000159921 17 16 0.001937245 -0.000885691 -0.002116490 18 8 0.002600834 -0.000379995 -0.000667599 19 8 0.000378974 -0.000616331 -0.000416578 ------------------------------------------------------------------- Cartesian Forces: Max 0.002600834 RMS 0.000665041 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 = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006079153 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 2.92308 # 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 -2.548957 -1.179173 -0.232917 2 6 0 -1.477107 -1.393692 0.555864 3 6 0 -0.564268 -0.307112 0.942851 4 6 0 -2.033696 1.189851 -0.460480 5 6 0 -2.833403 0.147933 -0.761642 6 1 0 -3.230628 -1.983778 -0.507303 7 1 0 -1.246152 -2.385464 0.944736 8 1 0 -2.224954 2.187995 -0.856083 9 1 0 -3.703532 0.255499 -1.406479 10 6 0 -0.860728 1.046961 0.414578 11 6 0 -0.080081 2.113883 0.671574 12 1 0 0.794501 2.088749 1.308414 13 6 0 0.510829 -0.569330 1.716913 14 1 0 0.741914 -1.560180 2.081457 15 1 0 1.153261 0.193289 2.134712 16 1 0 -0.253933 3.090831 0.241313 17 16 0 2.094956 -0.295290 -0.360485 18 8 0 1.929572 1.106170 -0.501951 19 8 0 1.802911 -1.422053 -1.161517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347981 0.000000 3 C 2.466153 1.470949 0.000000 4 C 2.435068 2.831508 2.523778 0.000000 5 C 1.456595 2.439665 2.874254 1.347525 0.000000 6 H 1.089658 2.133861 3.467512 3.392162 2.183270 7 H 2.130563 1.090034 2.187354 3.921445 3.442265 8 H 3.439642 3.921906 3.495655 1.090584 2.130959 9 H 2.183708 3.395230 3.961170 2.134545 1.088352 10 C 2.867933 2.521244 1.483400 1.470373 2.466413 11 C 4.213985 3.777320 2.483796 2.439670 3.674213 12 H 4.922777 4.225391 2.778496 3.454809 4.605821 13 C 3.679135 2.445301 1.350468 3.782904 4.223930 14 H 4.041202 2.698000 2.138390 4.661343 4.876858 15 H 4.603883 3.453999 2.149613 4.229048 4.927922 16 H 4.870828 4.658974 3.483458 2.696997 4.039831 17 S 4.729000 3.847832 2.961468 4.388782 4.964482 18 O 5.035115 4.355886 3.209993 3.964367 4.865345 19 O 4.456460 3.702529 3.357826 4.693937 4.911228 6 7 8 9 10 6 H 0.000000 7 H 2.491568 0.000000 8 H 4.305430 5.011739 0.000000 9 H 2.458967 4.305997 2.494728 0.000000 10 C 3.956220 3.494447 2.185784 3.467592 0.000000 11 C 5.301559 4.656013 2.634332 4.571792 1.346765 12 H 6.006994 4.931036 3.716451 5.564508 2.150360 13 C 4.576713 2.642269 4.659148 5.310062 2.487899 14 H 4.760483 2.434263 5.610727 5.935012 3.484843 15 H 5.562225 3.717956 4.933158 6.011018 2.782763 16 H 5.930666 5.609733 2.429879 4.759628 2.139070 17 S 5.588773 4.151557 5.007389 5.917764 3.337428 18 O 6.014605 4.936561 4.307649 5.768333 2.937567 19 O 5.106863 3.829001 5.417512 5.761519 3.959176 11 12 13 14 15 11 C 0.000000 12 H 1.082170 0.000000 13 C 2.939650 2.704205 0.000000 14 H 4.020222 3.730288 1.080776 0.000000 15 H 2.711197 2.098629 1.081140 1.801859 0.000000 16 H 1.081562 1.800579 4.019830 5.099974 3.736429 17 S 3.405884 3.187484 2.626812 3.064922 2.711366 18 O 2.536011 2.351865 3.121457 3.897942 2.896204 19 O 4.405533 4.409443 3.268329 3.414919 3.727801 16 17 18 19 16 H 0.000000 17 S 4.164763 0.000000 18 O 3.042862 1.418258 0.000000 19 O 5.154091 1.412988 2.615909 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5568343 0.7628357 0.6572463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2351489941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101449740861E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-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=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-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=7.18D-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 0.000129823 -0.000167032 -0.000324510 2 6 -0.000040568 0.000073794 -0.000022884 3 6 -0.000493489 0.000306465 0.000381706 4 6 -0.000721900 0.000086750 0.000368667 5 6 -0.000213814 -0.000139506 -0.000085722 6 1 0.000048719 -0.000024092 -0.000058049 7 1 0.000015388 0.000008929 -0.000010874 8 1 -0.000088842 0.000005860 0.000052609 9 1 -0.000006684 -0.000026641 -0.000020944 10 6 -0.000746020 0.000296215 0.000448382 11 6 -0.001170810 0.000545133 0.000811386 12 1 -0.000081474 0.000046501 0.000033367 13 6 -0.000868919 0.000589819 0.000962775 14 1 -0.000077868 0.000063598 0.000111332 15 1 -0.000071309 0.000057632 0.000053646 16 1 -0.000146270 0.000039610 0.000132985 17 16 0.001793984 -0.000853496 -0.001844957 18 8 0.002393024 -0.000374286 -0.000572014 19 8 0.000347028 -0.000535252 -0.000416902 ------------------------------------------------------------------- Cartesian Forces: Max 0.002393024 RMS 0.000604192 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 = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005747393 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 3.18883 # 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 -2.547535 -1.180993 -0.236259 2 6 0 -1.477561 -1.392990 0.555519 3 6 0 -0.569132 -0.303948 0.946911 4 6 0 -2.041337 1.190870 -0.456579 5 6 0 -2.835825 0.146478 -0.762479 6 1 0 -3.225149 -1.987562 -0.514806 7 1 0 -1.244175 -2.384623 0.943332 8 1 0 -2.236162 2.189385 -0.849477 9 1 0 -3.704926 0.252114 -1.409059 10 6 0 -0.868328 1.050340 0.419237 11 6 0 -0.092301 2.119239 0.679761 12 1 0 0.785693 2.093544 1.311776 13 6 0 0.501828 -0.563154 1.726620 14 1 0 0.733208 -1.552675 2.094271 15 1 0 1.145339 0.200777 2.140047 16 1 0 -0.271748 3.097853 0.255845 17 16 0 2.101928 -0.298703 -0.367412 18 8 0 1.948100 1.103249 -0.506206 19 8 0 1.805590 -1.426082 -1.164879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347850 0.000000 3 C 2.466410 1.471205 0.000000 4 C 2.435263 2.831699 2.524213 0.000000 5 C 1.456775 2.439664 2.874507 1.347420 0.000000 6 H 1.089635 2.133817 3.467795 3.392231 2.183355 7 H 2.130471 1.090047 2.187442 3.921653 3.442326 8 H 3.439831 3.922105 3.496100 1.090578 2.130877 9 H 2.183760 3.395156 3.961439 2.134480 1.088376 10 C 2.868493 2.521825 1.483932 1.470629 2.466670 11 C 4.214119 3.777584 2.484064 2.439648 3.674067 12 H 4.922338 4.224946 2.777885 3.454562 4.605322 13 C 3.678755 2.445013 1.349848 3.782941 4.223638 14 H 4.041385 2.698288 2.138187 4.661757 4.877103 15 H 4.603633 3.454046 2.148891 4.228197 4.927197 16 H 4.871334 4.659556 3.484000 2.697328 4.040061 17 S 4.734252 3.855128 2.976918 4.403797 4.973496 18 O 5.049887 4.369625 3.229274 3.990708 4.885388 19 O 4.457814 3.706744 3.370186 4.706270 4.917073 6 7 8 9 10 6 H 0.000000 7 H 2.491602 0.000000 8 H 4.305460 5.011961 0.000000 9 H 2.458866 4.305975 2.494678 0.000000 10 C 3.956752 3.494983 2.185870 3.467869 0.000000 11 C 5.301655 4.656292 2.634318 4.571694 1.346342 12 H 6.006553 4.930527 3.716425 5.564123 2.149578 13 C 4.576384 2.641935 4.659329 5.309795 2.487959 14 H 4.760777 2.434510 5.611224 5.935285 3.485161 15 H 5.562215 3.718360 4.932177 6.010312 2.781690 16 H 5.931098 5.610329 2.430221 4.759920 2.138905 17 S 5.590324 4.155180 5.024142 5.925199 3.355765 18 O 6.026250 4.945405 4.336540 5.787596 2.965048 19 O 5.103547 3.829416 5.432020 5.765566 3.973906 11 12 13 14 15 11 C 0.000000 12 H 1.082117 0.000000 13 C 2.940091 2.703834 0.000000 14 H 4.020604 3.729607 1.080674 0.000000 15 H 2.710107 2.097127 1.081026 1.801817 0.000000 16 H 1.081476 1.800502 4.020518 5.100702 3.735157 17 S 3.428944 3.205463 2.648627 3.083136 2.729816 18 O 2.569433 2.374222 3.139126 3.910547 2.908872 19 O 4.424250 4.422870 3.287128 3.433379 3.742344 16 17 18 19 16 H 0.000000 17 S 4.190391 0.000000 18 O 3.080079 1.417179 0.000000 19 O 5.176850 1.412357 2.617570 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5501010 0.7584546 0.6541378 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8365025892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104339030394E-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=1.99D-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=5.10D-06 Max=5.98D-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=9.08D-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 0.000126539 -0.000153409 -0.000303116 2 6 -0.000027292 0.000074171 -0.000030734 3 6 -0.000459504 0.000291608 0.000342660 4 6 -0.000699122 0.000080906 0.000360790 5 6 -0.000217050 -0.000125972 -0.000057712 6 1 0.000047703 -0.000021340 -0.000054042 7 1 0.000016325 0.000009273 -0.000011556 8 1 -0.000086498 0.000004498 0.000052677 9 1 -0.000009050 -0.000024328 -0.000015823 10 6 -0.000704198 0.000275563 0.000410641 11 6 -0.001055726 0.000489449 0.000690477 12 1 -0.000075596 0.000043979 0.000031531 13 6 -0.000763961 0.000553257 0.000823049 14 1 -0.000065651 0.000058324 0.000093449 15 1 -0.000065935 0.000055283 0.000049966 16 1 -0.000128774 0.000035012 0.000110254 17 16 0.001655214 -0.000818205 -0.001592455 18 8 0.002196575 -0.000368270 -0.000486617 19 8 0.000316000 -0.000459801 -0.000413439 ------------------------------------------------------------------- Cartesian Forces: Max 0.002196575 RMS 0.000547553 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005576606 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 3.45458 # 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 -2.546038 -1.182829 -0.239682 2 6 0 -1.477881 -1.392219 0.555044 3 6 0 -0.574110 -0.300619 0.950897 4 6 0 -2.049445 1.191940 -0.452377 5 6 0 -2.838554 0.145005 -0.763077 6 1 0 -3.219379 -1.991458 -0.522506 7 1 0 -1.241856 -2.383709 0.941657 8 1 0 -2.248156 2.190853 -0.842290 9 1 0 -3.706779 0.248698 -1.411184 10 6 0 -0.876231 1.053789 0.423918 11 6 0 -0.104461 2.124580 0.687437 12 1 0 0.776542 2.098630 1.315166 13 6 0 0.493121 -0.556779 1.735773 14 1 0 0.725109 -1.545049 2.106122 15 1 0 1.137177 0.208544 2.145507 16 1 0 -0.289129 3.104575 0.269192 17 16 0 2.109021 -0.302332 -0.373985 18 8 0 1.966858 1.100130 -0.510188 19 8 0 1.808280 -1.429887 -1.168539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347736 0.000000 3 C 2.466632 1.471425 0.000000 4 C 2.435441 2.831865 2.524584 0.000000 5 C 1.456932 2.439658 2.874716 1.347331 0.000000 6 H 1.089614 2.133780 3.468040 3.392298 2.183432 7 H 2.130391 1.090060 2.187517 3.921836 3.442377 8 H 3.440000 3.922278 3.496481 1.090571 2.130807 9 H 2.183805 3.395091 3.961665 2.134426 1.088397 10 C 2.868986 2.522326 1.484387 1.470853 2.466892 11 C 4.214238 3.777788 2.484265 2.439663 3.673959 12 H 4.921896 4.224480 2.777292 3.454344 4.604852 13 C 3.678430 2.444776 1.349308 3.782943 4.223365 14 H 4.041584 2.698586 2.138018 4.662100 4.877323 15 H 4.603381 3.454061 2.148219 4.227367 4.926493 16 H 4.871799 4.660042 3.484434 2.697693 4.040322 17 S 4.739503 3.862229 2.992408 4.419483 4.982971 18 O 5.064711 4.383234 3.248597 4.017767 4.905935 19 O 4.459136 3.710931 3.382756 4.718994 4.923185 6 7 8 9 10 6 H 0.000000 7 H 2.491632 0.000000 8 H 4.305491 5.012157 0.000000 9 H 2.458781 4.305957 2.494632 0.000000 10 C 3.957220 3.495443 2.185950 3.468108 0.000000 11 C 5.301739 4.656496 2.634366 4.571634 1.345981 12 H 6.006100 4.929990 3.716439 5.563758 2.148877 13 C 4.576110 2.641673 4.659452 5.309547 2.487974 14 H 4.761087 2.434806 5.611631 5.935537 3.485406 15 H 5.562183 3.718713 4.931223 6.009623 2.780669 16 H 5.931501 5.610807 2.430652 4.760255 2.138774 17 S 5.591695 4.158295 5.041852 5.933207 3.374528 18 O 6.037807 4.953870 4.366498 5.807485 2.992967 19 O 5.100007 3.829625 5.447097 5.769956 3.988880 11 12 13 14 15 11 C 0.000000 12 H 1.082073 0.000000 13 C 2.940374 2.703411 0.000000 14 H 4.020825 3.728895 1.080581 0.000000 15 H 2.709027 2.095698 1.080929 1.801788 0.000000 16 H 1.081398 1.800456 4.020981 5.101176 3.733886 17 S 3.451959 3.223872 2.669635 3.100079 2.748329 18 O 2.602722 2.397034 3.156197 3.922242 2.921645 19 O 4.442686 4.436633 3.305599 3.451076 3.757358 16 17 18 19 16 H 0.000000 17 S 4.215663 0.000000 18 O 3.116843 1.416213 0.000000 19 O 5.198802 1.411787 2.619076 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5437254 0.7540606 0.6509634 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4419421667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000506 0.000252 0.000322 Rot= 1.000000 -0.000022 0.000049 -0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106956753648E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-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=6.00D-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=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-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 0.000119607 -0.000139107 -0.000278506 2 6 -0.000013048 0.000072941 -0.000040694 3 6 -0.000422606 0.000274998 0.000301884 4 6 -0.000672018 0.000074409 0.000348086 5 6 -0.000220330 -0.000112944 -0.000030182 6 1 0.000045863 -0.000018496 -0.000049444 7 1 0.000017366 0.000009488 -0.000012659 8 1 -0.000083380 0.000002921 0.000051774 9 1 -0.000011389 -0.000022134 -0.000010874 10 6 -0.000659678 0.000255599 0.000371355 11 6 -0.000953745 0.000442003 0.000584683 12 1 -0.000070020 0.000041660 0.000028872 13 6 -0.000670186 0.000515439 0.000700370 14 1 -0.000055070 0.000053241 0.000077945 15 1 -0.000060725 0.000052442 0.000046095 16 1 -0.000114084 0.000031105 0.000091407 17 16 0.001522887 -0.000780528 -0.001363815 18 8 0.002013719 -0.000361425 -0.000410293 19 8 0.000286836 -0.000391612 -0.000406004 ------------------------------------------------------------------- Cartesian Forces: Max 0.002013719 RMS 0.000495664 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005556675 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 3.72033 # 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 -2.544502 -1.184666 -0.243130 2 6 0 -1.478033 -1.391387 0.554389 3 6 0 -0.579143 -0.297146 0.954740 4 6 0 -2.057994 1.193050 -0.447913 5 6 0 -2.841624 0.143527 -0.763391 6 1 0 -3.213401 -1.995426 -0.530284 7 1 0 -1.239132 -2.382739 0.939618 8 1 0 -2.260882 2.192367 -0.834602 9 1 0 -3.709157 0.245266 -1.412767 10 6 0 -0.884390 1.057302 0.428566 11 6 0 -0.116593 2.129935 0.694606 12 1 0 0.767089 2.104019 1.318498 13 6 0 0.484712 -0.550234 1.744369 14 1 0 0.717607 -1.537331 2.117023 15 1 0 1.128816 0.216558 2.151050 16 1 0 -0.306199 3.111068 0.281454 17 16 0 2.116219 -0.306171 -0.380179 18 8 0 1.985837 1.096805 -0.513878 19 8 0 1.810974 -1.433457 -1.172486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347637 0.000000 3 C 2.466824 1.471614 0.000000 4 C 2.435602 2.832009 2.524900 0.000000 5 C 1.457069 2.439649 2.874889 1.347256 0.000000 6 H 1.089594 2.133749 3.468251 3.392363 2.183501 7 H 2.130320 1.090071 2.187582 3.921995 3.442418 8 H 3.440150 3.922428 3.496808 1.090563 2.130746 9 H 2.183845 3.395033 3.961854 2.134380 1.088418 10 C 2.869419 2.522760 1.484777 1.471051 2.467086 11 C 4.214341 3.777947 2.484420 2.439701 3.673876 12 H 4.921460 4.224014 2.776734 3.454152 4.604411 13 C 3.678150 2.444577 1.348835 3.782921 4.223112 14 H 4.041788 2.698881 2.137877 4.662385 4.877519 15 H 4.603128 3.454051 2.147597 4.226571 4.925819 16 H 4.872219 4.660449 3.484786 2.698066 4.040592 17 S 4.744772 3.869077 3.007835 4.435799 4.992925 18 O 5.079605 4.396667 3.267884 4.045514 4.927005 19 O 4.460467 3.715027 3.395431 4.732067 4.929595 6 7 8 9 10 6 H 0.000000 7 H 2.491659 0.000000 8 H 4.305521 5.012328 0.000000 9 H 2.458709 4.305944 2.494590 0.000000 10 C 3.957630 3.495840 2.186024 3.468317 0.000000 11 C 5.301809 4.656646 2.634454 4.571599 1.345671 12 H 6.005643 4.929450 3.716484 5.563412 2.148250 13 C 4.575879 2.641465 4.659532 5.309319 2.487960 14 H 4.761398 2.435123 5.611963 5.935765 3.485598 15 H 5.562128 3.719017 4.930313 6.008960 2.779711 16 H 5.931866 5.611191 2.431128 4.760603 2.138669 17 S 5.592939 4.160815 5.060456 5.941829 3.393639 18 O 6.049317 4.961885 4.397470 5.828042 3.021252 19 O 5.096330 3.829525 5.462671 5.774746 4.004027 11 12 13 14 15 11 C 0.000000 12 H 1.082039 0.000000 13 C 2.940557 2.702992 0.000000 14 H 4.020945 3.728205 1.080495 0.000000 15 H 2.708003 2.094396 1.080847 1.801770 0.000000 16 H 1.081326 1.800432 4.021293 5.101480 3.732672 17 S 3.474943 3.242633 2.689812 3.115749 2.766827 18 O 2.635907 2.420212 3.172664 3.933029 2.934478 19 O 4.460864 4.450666 3.323717 3.468012 3.772768 16 17 18 19 16 H 0.000000 17 S 4.240683 0.000000 18 O 3.153290 1.415351 0.000000 19 O 5.220064 1.411275 2.620414 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5377234 0.7496623 0.6477255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0520121989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109327832977E-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=1.91D-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 0.000109898 -0.000124667 -0.000252317 2 6 0.000001383 0.000070570 -0.000051710 3 6 -0.000384618 0.000257484 0.000261086 4 6 -0.000641881 0.000067669 0.000331982 5 6 -0.000223526 -0.000100870 -0.000003969 6 1 0.000043383 -0.000015707 -0.000044572 7 1 0.000018431 0.000009652 -0.000014044 8 1 -0.000079689 0.000001256 0.000050150 9 1 -0.000013638 -0.000020109 -0.000006201 10 6 -0.000614185 0.000236490 0.000331989 11 6 -0.000863411 0.000400930 0.000493266 12 1 -0.000064785 0.000039444 0.000025815 13 6 -0.000587264 0.000478145 0.000593578 14 1 -0.000046015 0.000048533 0.000064672 15 1 -0.000055815 0.000049337 0.000042164 16 1 -0.000101696 0.000027704 0.000075946 17 16 0.001398155 -0.000740959 -0.001161083 18 8 0.001845193 -0.000353522 -0.000341986 19 8 0.000260081 -0.000331383 -0.000394768 ------------------------------------------------------------------- Cartesian Forces: Max 0.001845193 RMS 0.000448633 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005667366 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 3.98607 # 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 -2.542964 -1.186489 -0.246552 2 6 0 -1.477989 -1.390504 0.553509 3 6 0 -0.584180 -0.293548 0.958380 4 6 0 -2.066960 1.194186 -0.443222 5 6 0 -2.845066 0.142055 -0.763377 6 1 0 -3.207300 -1.999431 -0.538031 7 1 0 -1.235950 -2.381731 0.937130 8 1 0 -2.274283 2.193901 -0.826492 9 1 0 -3.712123 0.241835 -1.413725 10 6 0 -0.892761 1.060870 0.433129 11 6 0 -0.128717 2.135321 0.701277 12 1 0 0.757377 2.109705 1.321703 13 6 0 0.476600 -0.543544 1.752410 14 1 0 0.710685 -1.529539 2.126999 15 1 0 1.120291 0.224796 2.156632 16 1 0 -0.323052 3.117386 0.292733 17 16 0 2.123508 -0.310211 -0.385984 18 8 0 2.005027 1.093274 -0.517254 19 8 0 1.813670 -1.436788 -1.176699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347551 0.000000 3 C 2.466990 1.471777 0.000000 4 C 2.435748 2.832134 2.525169 0.000000 5 C 1.457189 2.439636 2.875031 1.347192 0.000000 6 H 1.089576 2.133722 3.468435 3.392425 2.183565 7 H 2.130257 1.090082 2.187639 3.922133 3.442452 8 H 3.440284 3.922556 3.497087 1.090555 2.130692 9 H 2.183880 3.394981 3.962012 2.134340 1.088437 10 C 2.869801 2.523136 1.485113 1.471227 2.467254 11 C 4.214427 3.778071 2.484544 2.439754 3.673809 12 H 4.921033 4.223559 2.776222 3.453986 4.603998 13 C 3.677906 2.444406 1.348419 3.782882 4.222877 14 H 4.041988 2.699166 2.137760 4.662620 4.877690 15 H 4.602875 3.454020 2.147023 4.225817 4.925175 16 H 4.872595 4.660790 3.485075 2.698434 4.040856 17 S 4.750081 3.875624 3.023106 4.452697 5.003369 18 O 5.094587 4.409885 3.287060 4.073910 4.948615 19 O 4.461848 3.718976 3.408115 4.745451 4.936335 6 7 8 9 10 6 H 0.000000 7 H 2.491681 0.000000 8 H 4.305550 5.012475 0.000000 9 H 2.458650 4.305932 2.494552 0.000000 10 C 3.957990 3.496183 2.186094 3.468499 0.000000 11 C 5.301861 4.656754 2.634571 4.571577 1.345405 12 H 6.005187 4.928920 3.716556 5.563086 2.147691 13 C 4.575680 2.641296 4.659581 5.309108 2.487930 14 H 4.761700 2.435448 5.612232 5.935968 3.485750 15 H 5.562053 3.719279 4.929456 6.008324 2.778823 16 H 5.932190 5.611499 2.431623 4.760945 2.138583 17 S 5.594113 4.162666 5.079881 5.951100 3.413017 18 O 6.060825 4.969389 4.429390 5.849308 3.049828 19 O 5.092603 3.829017 5.478677 5.779995 4.019280 11 12 13 14 15 11 C 0.000000 12 H 1.082011 0.000000 13 C 2.940681 2.702605 0.000000 14 H 4.021005 3.727571 1.080417 0.000000 15 H 2.707063 2.093250 1.080777 1.801762 0.000000 16 H 1.081261 1.800424 4.021505 5.101672 3.731546 17 S 3.497897 3.261672 2.709148 3.130162 2.785242 18 O 2.668996 2.443671 3.188516 3.942911 2.947317 19 O 4.478797 4.464906 3.341455 3.484193 3.788500 16 17 18 19 16 H 0.000000 17 S 4.265528 0.000000 18 O 3.189523 1.414581 0.000000 19 O 5.240736 1.410818 2.621583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5321096 0.7452677 0.6444273 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6672595690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000512 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111476491894E-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=1.44D-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=5.01D-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=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-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 0.000098370 -0.000110539 -0.000225958 2 6 0.000015221 0.000067487 -0.000062775 3 6 -0.000347044 0.000239710 0.000221727 4 6 -0.000609894 0.000061028 0.000313867 5 6 -0.000226334 -0.000090037 0.000020203 6 1 0.000040463 -0.000013071 -0.000039702 7 1 0.000019405 0.000009840 -0.000015548 8 1 -0.000075622 -0.000000390 0.000048052 9 1 -0.000015706 -0.000018285 -0.000001900 10 6 -0.000569076 0.000218361 0.000293791 11 6 -0.000783087 0.000364769 0.000414793 12 1 -0.000059880 0.000037263 0.000022603 13 6 -0.000514403 0.000442361 0.000501117 14 1 -0.000038330 0.000044273 0.000053400 15 1 -0.000051263 0.000046112 0.000038263 16 1 -0.000091145 0.000024682 0.000063318 17 16 0.001281652 -0.000700034 -0.000984276 18 8 0.001690696 -0.000344541 -0.000280838 19 8 0.000235977 -0.000278988 -0.000380137 ------------------------------------------------------------------- Cartesian Forces: Max 0.001690696 RMS 0.000406298 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005886831 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 4.25182 # 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 -2.541459 -1.188285 -0.249908 2 6 0 -1.477728 -1.389579 0.552368 3 6 0 -0.589176 -0.289846 0.961765 4 6 0 -2.076316 1.195337 -0.438336 5 6 0 -2.848904 0.140595 -0.763000 6 1 0 -3.201151 -2.003441 -0.545656 7 1 0 -1.232268 -2.380696 0.934125 8 1 0 -2.288301 2.195430 -0.818027 9 1 0 -3.715725 0.238416 -1.413991 10 6 0 -0.901305 1.064484 0.437562 11 6 0 -0.140840 2.140747 0.707459 12 1 0 0.747447 2.115674 1.324722 13 6 0 0.468785 -0.536726 1.759898 14 1 0 0.704325 -1.521689 2.136082 15 1 0 1.111635 0.233235 2.162212 16 1 0 -0.339759 3.123568 0.303121 17 16 0 2.130872 -0.314436 -0.391398 18 8 0 2.024413 1.089541 -0.520288 19 8 0 1.816369 -1.439883 -1.181155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347475 0.000000 3 C 2.467134 1.471918 0.000000 4 C 2.435881 2.832241 2.525398 0.000000 5 C 1.457295 2.439621 2.875146 1.347137 0.000000 6 H 1.089560 2.133699 3.468593 3.392484 2.183623 7 H 2.130201 1.090092 2.187689 3.922254 3.442478 8 H 3.440404 3.922666 3.497325 1.090546 2.130646 9 H 2.183911 3.394932 3.962144 2.134306 1.088456 10 C 2.870137 2.523464 1.485403 1.471384 2.467400 11 C 4.214495 3.778164 2.484644 2.439818 3.673754 12 H 4.920620 4.223119 2.775757 3.453843 4.603614 13 C 3.677691 2.444259 1.348053 3.782831 4.222658 14 H 4.042180 2.699437 2.137663 4.662812 4.877838 15 H 4.602622 3.453972 2.146496 4.225106 4.924563 16 H 4.872925 4.661072 3.485314 2.698789 4.041107 17 S 4.755450 3.881833 3.038144 4.470129 5.014311 18 O 5.109675 4.422852 3.306061 4.102912 4.970777 19 O 4.463315 3.722728 3.420722 4.759113 4.943434 6 7 8 9 10 6 H 0.000000 7 H 2.491700 0.000000 8 H 4.305578 5.012602 0.000000 9 H 2.458600 4.305921 2.494518 0.000000 10 C 3.958304 3.496480 2.186161 3.468659 0.000000 11 C 5.301895 4.656827 2.634708 4.571565 1.345174 12 H 6.004735 4.928405 3.716652 5.562782 2.147193 13 C 4.575507 2.641157 4.659603 5.308911 2.487889 14 H 4.761990 2.435773 5.612445 5.936146 3.485872 15 H 5.561959 3.719505 4.928651 6.007716 2.778006 16 H 5.932471 5.611743 2.432124 4.761273 2.138513 17 S 5.595266 4.163791 5.100052 5.961043 3.432593 18 O 6.072372 4.976327 4.462190 5.871312 3.078625 19 O 5.088905 3.828018 5.495059 5.785755 4.034581 11 12 13 14 15 11 C 0.000000 12 H 1.081988 0.000000 13 C 2.940770 2.702268 0.000000 14 H 4.021032 3.727005 1.080345 0.000000 15 H 2.706215 2.092271 1.080718 1.801760 0.000000 16 H 1.081201 1.800427 4.021653 5.101790 3.730521 17 S 3.520808 3.280909 2.727640 3.143350 2.803518 18 O 2.701984 2.467317 3.203743 3.951892 2.960106 19 O 4.496492 4.479285 3.358789 3.499627 3.804481 16 17 18 19 16 H 0.000000 17 S 4.290250 0.000000 18 O 3.225613 1.413894 0.000000 19 O 5.260898 1.410411 2.622596 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268966 0.7408839 0.6410726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2882172656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000516 0.000267 0.000277 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113425392031E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-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 0.000085947 -0.000097066 -0.000200518 2 6 0.000027762 0.000064041 -0.000073061 3 6 -0.000311040 0.000222160 0.000184919 4 6 -0.000577087 0.000054729 0.000294975 5 6 -0.000228353 -0.000080553 0.000041759 6 1 0.000037292 -0.000010650 -0.000035037 7 1 0.000020189 0.000010110 -0.000017034 8 1 -0.000071348 -0.000001949 0.000045700 9 1 -0.000017506 -0.000016675 0.000001968 10 6 -0.000525354 0.000201251 0.000257717 11 6 -0.000711159 0.000332430 0.000347500 12 1 -0.000055273 0.000035084 0.000019369 13 6 -0.000450599 0.000408525 0.000421334 14 1 -0.000031835 0.000040462 0.000043870 15 1 -0.000047087 0.000042849 0.000034454 16 1 -0.000082038 0.000021951 0.000052988 17 16 0.001173657 -0.000658252 -0.000831992 18 8 0.001549296 -0.000334601 -0.000226175 19 8 0.000214534 -0.000233848 -0.000362737 ------------------------------------------------------------------- Cartesian Forces: Max 0.001549296 RMS 0.000368325 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006207029 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 4.51757 # 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 -2.540016 -1.190044 -0.253163 2 6 0 -1.477239 -1.388617 0.550941 3 6 0 -0.594097 -0.286056 0.964853 4 6 0 -2.086037 1.196494 -0.433279 5 6 0 -2.853157 0.139155 -0.762236 6 1 0 -3.195021 -2.007431 -0.553088 7 1 0 -1.228062 -2.379641 0.930553 8 1 0 -2.302884 2.196937 -0.809260 9 1 0 -3.720000 0.235018 -1.413517 10 6 0 -0.909985 1.068133 0.441828 11 6 0 -0.152961 2.146210 0.713157 12 1 0 0.737350 2.121897 1.327495 13 6 0 0.461265 -0.529798 1.766836 14 1 0 0.698508 -1.513789 2.144302 15 1 0 1.102879 0.241855 2.167747 16 1 0 -0.356365 3.129640 0.312695 17 16 0 2.138298 -0.318831 -0.396428 18 8 0 2.043978 1.085612 -0.522952 19 8 0 1.819073 -1.442749 -1.185821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347408 0.000000 3 C 2.467257 1.472041 0.000000 4 C 2.436001 2.832335 2.525591 0.000000 5 C 1.457389 2.439605 2.875238 1.347090 0.000000 6 H 1.089544 2.133678 3.468729 3.392541 2.183677 7 H 2.130152 1.090103 2.187736 3.922359 3.442500 8 H 3.440511 3.922758 3.497525 1.090537 2.130605 9 H 2.183939 3.394888 3.962251 2.134277 1.088473 10 C 2.870432 2.523748 1.485654 1.471525 2.467526 11 C 4.214546 3.778231 2.484727 2.439889 3.673705 12 H 4.920220 4.222695 2.775337 3.453724 4.603258 13 C 3.677500 2.444130 1.347730 3.782769 4.222452 14 H 4.042361 2.699693 2.137582 4.662965 4.877962 15 H 4.602371 3.453912 2.146013 4.224435 4.923979 16 H 4.873212 4.661305 3.485513 2.699129 4.041342 17 S 4.760899 3.887680 3.052891 4.488048 5.025752 18 O 5.124880 4.435541 3.324828 4.132476 4.993492 19 O 4.464904 3.726250 3.433180 4.773029 4.950916 6 7 8 9 10 6 H 0.000000 7 H 2.491718 0.000000 8 H 4.305605 5.012710 0.000000 9 H 2.458560 4.305910 2.494488 0.000000 10 C 3.958578 3.496738 2.186226 3.468799 0.000000 11 C 5.301909 4.656869 2.634862 4.571560 1.344974 12 H 6.004288 4.927905 3.716770 5.562502 2.146750 13 C 4.575355 2.641044 4.659601 5.308726 2.487842 14 H 4.762264 2.436095 5.612608 5.936296 3.485971 15 H 5.561850 3.719701 4.927894 6.007134 2.777257 16 H 5.932710 5.611932 2.432623 4.761584 2.138453 17 S 5.596445 4.164156 5.120900 5.971673 3.452300 18 O 6.083989 4.982660 4.495800 5.894070 3.107572 19 O 5.085307 3.826465 5.511773 5.792070 4.049880 11 12 13 14 15 11 C 0.000000 12 H 1.081969 0.000000 13 C 2.940839 2.701986 0.000000 14 H 4.021041 3.726513 1.080279 0.000000 15 H 2.705464 2.091457 1.080670 1.801764 0.000000 16 H 1.081146 1.800438 4.021757 5.101860 3.729599 17 S 3.543652 3.300260 2.745298 3.155350 2.821605 18 O 2.734844 2.491047 3.218332 3.959978 2.972785 19 O 4.513941 4.493727 3.375693 3.514318 3.820634 16 17 18 19 16 H 0.000000 17 S 4.314875 0.000000 18 O 3.261595 1.413281 0.000000 19 O 5.280608 1.410049 2.623469 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220945 0.7365173 0.6376660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9153868140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000520 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115195164361E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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=2.03D-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 0.000073414 -0.000084463 -0.000176747 2 6 0.000038467 0.000060495 -0.000081985 3 6 -0.000277383 0.000205171 0.000151397 4 6 -0.000544289 0.000048911 0.000276260 5 6 -0.000229238 -0.000072398 0.000060385 6 1 0.000034043 -0.000008465 -0.000030719 7 1 0.000020705 0.000010494 -0.000018387 8 1 -0.000067009 -0.000003383 0.000043283 9 1 -0.000018960 -0.000015278 0.000005362 10 6 -0.000483688 0.000185167 0.000224388 11 6 -0.000646195 0.000303120 0.000289612 12 1 -0.000050911 0.000032891 0.000016150 13 6 -0.000394810 0.000376736 0.000352649 14 1 -0.000026364 0.000037064 0.000035827 15 1 -0.000043269 0.000039595 0.000030782 16 1 -0.000074054 0.000019455 0.000044478 17 16 0.001074195 -0.000616113 -0.000701966 18 8 0.001419727 -0.000323863 -0.000177465 19 8 0.000195619 -0.000195135 -0.000343304 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419727 RMS 0.000334299 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 = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006619560 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 4.78331 # 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 -2.538661 -1.191759 -0.256296 2 6 0 -1.476519 -1.387621 0.549210 3 6 0 -0.598918 -0.282193 0.967618 4 6 0 -2.096103 1.197650 -0.428066 5 6 0 -2.857835 0.137738 -0.761068 6 1 0 -3.188963 -2.011379 -0.560282 7 1 0 -1.223326 -2.378569 0.926387 8 1 0 -2.317991 2.198408 -0.800223 9 1 0 -3.724971 0.231648 -1.412271 10 6 0 -0.918772 1.071809 0.445901 11 6 0 -0.165065 2.151704 0.718370 12 1 0 0.727145 2.128341 1.329955 13 6 0 0.454037 -0.522779 1.773230 14 1 0 0.693210 -1.505853 2.151693 15 1 0 1.094054 0.250633 2.173195 16 1 0 -0.372892 3.135616 0.321516 17 16 0 2.145775 -0.323375 -0.401088 18 8 0 2.063696 1.081499 -0.525220 19 8 0 1.821786 -1.445394 -1.190667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347349 0.000000 3 C 2.467363 1.472148 0.000000 4 C 2.436112 2.832416 2.525754 0.000000 5 C 1.457473 2.439587 2.875310 1.347049 0.000000 6 H 1.089530 2.133661 3.468846 3.392594 2.183727 7 H 2.130108 1.090112 2.187779 3.922451 3.442516 8 H 3.440608 3.922837 3.497693 1.090528 2.130569 9 H 2.183964 3.394846 3.962337 2.134252 1.088490 10 C 2.870691 2.523995 1.485873 1.471653 2.467636 11 C 4.214579 3.778273 2.484795 2.439967 3.673663 12 H 4.919832 4.222285 2.774961 3.453629 4.602930 13 C 3.677329 2.444017 1.347443 3.782696 4.222255 14 H 4.042531 2.699935 2.137515 4.663084 4.878062 15 H 4.602123 3.453845 2.145570 4.223801 4.923420 16 H 4.873459 4.661493 3.485679 2.699452 4.041560 17 S 4.766445 3.893160 3.067310 4.506415 5.037690 18 O 5.140206 4.447930 3.343312 4.162554 5.016750 19 O 4.466641 3.729521 3.445438 4.787181 4.958802 6 7 8 9 10 6 H 0.000000 7 H 2.491734 0.000000 8 H 4.305632 5.012802 0.000000 9 H 2.458528 4.305900 2.494462 0.000000 10 C 3.958815 3.496959 2.186290 3.468923 0.000000 11 C 5.301902 4.656883 2.635031 4.571562 1.344799 12 H 6.003847 4.927417 3.716910 5.562247 2.146358 13 C 4.575221 2.640955 4.659576 5.308548 2.487793 14 H 4.762523 2.436415 5.612725 5.936419 3.486051 15 H 5.561728 3.719876 4.927178 6.006574 2.776570 16 H 5.932907 5.612071 2.433119 4.761879 2.138401 17 S 5.597689 4.163754 5.142363 5.982992 3.472085 18 O 6.095700 4.988361 4.530154 5.917582 3.136604 19 O 5.081863 3.824322 5.528787 5.798973 4.065135 11 12 13 14 15 11 C 0.000000 12 H 1.081953 0.000000 13 C 2.940897 2.701762 0.000000 14 H 4.021041 3.726093 1.080219 0.000000 15 H 2.704805 2.090804 1.080630 1.801771 0.000000 16 H 1.081096 1.800454 4.021833 5.101897 3.728776 17 S 3.566397 3.319628 2.762136 3.166210 2.839460 18 O 2.767532 2.514741 3.232272 3.967176 2.985295 19 O 4.531128 4.508144 3.392144 3.528273 3.836883 16 17 18 19 16 H 0.000000 17 S 4.339408 0.000000 18 O 3.297472 1.412734 0.000000 19 O 5.299903 1.409727 2.624220 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5177105 0.7321728 0.6342122 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5492228625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000524 0.000275 0.000248 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116804215780E-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=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-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 0.000061357 -0.000072831 -0.000155089 2 6 0.000047027 0.000057027 -0.000089211 3 6 -0.000246547 0.000188927 0.000121534 4 6 -0.000512123 0.000043628 0.000258396 5 6 -0.000228750 -0.000065460 0.000075988 6 1 0.000030846 -0.000006510 -0.000026822 7 1 0.000020904 0.000010998 -0.000019542 8 1 -0.000062710 -0.000004692 0.000040938 9 1 -0.000020022 -0.000014079 0.000008281 10 6 -0.000444461 0.000170064 0.000194120 11 6 -0.000586957 0.000276265 0.000239458 12 1 -0.000046757 0.000030682 0.000012960 13 6 -0.000346046 0.000346933 0.000293621 14 1 -0.000021763 0.000034025 0.000029046 15 1 -0.000039777 0.000036389 0.000027288 16 1 -0.000066946 0.000017155 0.000037401 17 16 0.000983082 -0.000574093 -0.000591568 18 8 0.001300630 -0.000312484 -0.000134233 19 8 0.000179013 -0.000161943 -0.000322566 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300630 RMS 0.000303775 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007138260 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 5.04906 # 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 -2.537414 -1.193425 -0.259294 2 6 0 -1.475573 -1.386594 0.547171 3 6 0 -0.603622 -0.278272 0.970043 4 6 0 -2.106497 1.198801 -0.422703 5 6 0 -2.862943 0.136346 -0.759486 6 1 0 -3.183018 -2.015271 -0.567210 7 1 0 -1.218071 -2.377477 0.921616 8 1 0 -2.333589 2.199835 -0.790926 9 1 0 -3.730646 0.228308 -1.410239 10 6 0 -0.927639 1.075501 0.449762 11 6 0 -0.177131 2.157216 0.723087 12 1 0 0.716901 2.134966 1.332026 13 6 0 0.447093 -0.515686 1.779085 14 1 0 0.688409 -1.497891 2.158285 15 1 0 1.085188 0.259543 2.178516 16 1 0 -0.389342 3.141503 0.329623 17 16 0 2.153296 -0.328051 -0.405392 18 8 0 2.083540 1.077213 -0.527066 19 8 0 1.824515 -1.447826 -1.195665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347296 0.000000 3 C 2.467454 1.472242 0.000000 4 C 2.436213 2.832488 2.525890 0.000000 5 C 1.457549 2.439568 2.875363 1.347013 0.000000 6 H 1.089517 2.133647 3.468947 3.392644 2.183774 7 H 2.130070 1.090122 2.187819 3.922532 3.442530 8 H 3.440696 3.922903 3.497830 1.090518 2.130539 9 H 2.183987 3.394807 3.962404 2.134232 1.088506 10 C 2.870917 2.524209 1.486063 1.471769 2.467731 11 C 4.214594 3.778292 2.484851 2.440051 3.673626 12 H 4.919456 4.221886 2.774623 3.453557 4.602629 13 C 3.677174 2.443919 1.347188 3.782612 4.222065 14 H 4.042688 2.700165 2.137459 4.663168 4.878137 15 H 4.601879 3.453774 2.145165 4.223198 4.922883 16 H 4.873668 4.661640 3.485816 2.699761 4.041761 17 S 4.772104 3.898279 3.081378 4.525197 5.050119 18 O 5.155649 4.460002 3.361475 4.193100 5.040530 19 O 4.468550 3.732534 3.457454 4.801558 4.967103 6 7 8 9 10 6 H 0.000000 7 H 2.491750 0.000000 8 H 4.305659 5.012880 0.000000 9 H 2.458503 4.305891 2.494442 0.000000 10 C 3.959020 3.497149 2.186351 3.469033 0.000000 11 C 5.301874 4.656867 2.635216 4.571568 1.344647 12 H 6.003410 4.926935 3.717072 5.562017 2.146012 13 C 4.575102 2.640888 4.659529 5.308372 2.487743 14 H 4.762767 2.436737 5.612797 5.936511 3.486116 15 H 5.561598 3.720037 4.926496 6.006030 2.775942 16 H 5.933064 5.612164 2.433611 4.762157 2.138355 17 S 5.599030 4.162596 5.164395 5.995000 3.491906 18 O 6.107512 4.993415 4.565187 5.941834 3.165659 19 O 5.078616 3.821578 5.546086 5.806486 4.080314 11 12 13 14 15 11 C 0.000000 12 H 1.081941 0.000000 13 C 2.940951 2.701594 0.000000 14 H 4.021039 3.725743 1.080163 0.000000 15 H 2.704235 2.090309 1.080597 1.801781 0.000000 16 H 1.081049 1.800473 4.021890 5.101914 3.728048 17 S 3.588998 3.338907 2.778178 3.175982 2.857044 18 O 2.799987 2.538261 3.245554 3.973495 2.997577 19 O 4.548024 4.522435 3.408124 3.541500 3.853156 16 17 18 19 16 H 0.000000 17 S 4.363835 0.000000 18 O 3.333220 1.412245 0.000000 19 O 5.318797 1.409441 2.624869 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137498 0.7278544 0.6307164 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1901238986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118268738102E-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=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=1.07D-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=1.21D-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=6.42D-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 0.000050144 -0.000062195 -0.000135698 2 6 0.000053348 0.000053723 -0.000094663 3 6 -0.000218709 0.000173522 0.000095399 4 6 -0.000481001 0.000038876 0.000241785 5 6 -0.000226792 -0.000059577 0.000088671 6 1 0.000027794 -0.000004765 -0.000023367 7 1 0.000020776 0.000011617 -0.000020467 8 1 -0.000058515 -0.000005891 0.000038757 9 1 -0.000020686 -0.000013058 0.000010755 10 6 -0.000407828 0.000155885 0.000166959 11 6 -0.000532454 0.000251453 0.000195612 12 1 -0.000042785 0.000028465 0.000009806 13 6 -0.000303433 0.000318989 0.000243010 14 1 -0.000017907 0.000031295 0.000023329 15 1 -0.000036583 0.000033250 0.000023986 16 1 -0.000060519 0.000015026 0.000031439 17 16 0.000899946 -0.000532642 -0.000498107 18 8 0.001190719 -0.000300573 -0.000096021 19 8 0.000164484 -0.000133397 -0.000301184 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190719 RMS 0.000276324 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 = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007780436 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 5.31481 # 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 -2.536291 -1.195036 -0.262154 2 6 0 -1.474415 -1.385535 0.544824 3 6 0 -0.608201 -0.274306 0.972119 4 6 0 -2.117208 1.199943 -0.417186 5 6 0 -2.868481 0.134980 -0.757488 6 1 0 -3.177217 -2.019093 -0.573866 7 1 0 -1.212318 -2.376362 0.916243 8 1 0 -2.349658 2.201217 -0.781363 9 1 0 -3.737026 0.225001 -1.407414 10 6 0 -0.936566 1.079201 0.453401 11 6 0 -0.189127 2.162730 0.727291 12 1 0 0.706696 2.141726 1.333619 13 6 0 0.440427 -0.508538 1.784411 14 1 0 0.684077 -1.489915 2.164112 15 1 0 1.076308 0.268558 2.183677 16 1 0 -0.405699 3.147297 0.337034 17 16 0 2.160858 -0.332837 -0.409359 18 8 0 2.103476 1.072766 -0.528468 19 8 0 1.827268 -1.450049 -1.200786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.467530 1.472325 0.000000 4 C 2.436306 2.832551 2.526001 0.000000 5 C 1.457617 2.439550 2.875400 1.346983 0.000000 6 H 1.089505 2.133634 3.469034 3.392692 2.183819 7 H 2.130036 1.090131 2.187857 3.922603 3.442541 8 H 3.440777 3.922960 3.497941 1.090508 2.130513 9 H 2.184008 3.394770 3.962453 2.134215 1.088521 10 C 2.871113 2.524394 1.486228 1.471875 2.467813 11 C 4.214590 3.778286 2.484896 2.440140 3.673592 12 H 4.919089 4.221494 2.774319 3.453506 4.602352 13 C 3.677031 2.443833 1.346961 3.782517 4.221876 14 H 4.042832 2.700385 2.137413 4.663221 4.878186 15 H 4.601637 3.453701 2.144794 4.222619 4.922363 16 H 4.873838 4.661748 3.485930 2.700055 4.041946 17 S 4.777893 3.903056 3.095092 4.544372 5.063032 18 O 5.171197 4.471745 3.379283 4.224066 5.064805 19 O 4.470649 3.735295 3.469207 4.816158 4.975830 6 7 8 9 10 6 H 0.000000 7 H 2.491765 0.000000 8 H 4.305685 5.012947 0.000000 9 H 2.458484 4.305882 2.494426 0.000000 10 C 3.959194 3.497310 2.186411 3.469130 0.000000 11 C 5.301823 4.656821 2.635415 4.571580 1.344513 12 H 6.002973 4.926453 3.717255 5.561812 2.145706 13 C 4.574997 2.640843 4.659457 5.308195 2.487692 14 H 4.762997 2.437064 5.612827 5.936572 3.486169 15 H 5.561462 3.720188 4.925837 6.005498 2.775366 16 H 5.933180 5.612212 2.434102 4.762420 2.138313 17 S 5.600497 4.160713 5.186961 6.007689 3.511728 18 O 6.119426 4.997816 4.600843 5.966801 3.194677 19 O 5.075599 3.818239 5.563665 5.814624 4.095390 11 12 13 14 15 11 C 0.000000 12 H 1.081930 0.000000 13 C 2.941005 2.701483 0.000000 14 H 4.021039 3.725459 1.080111 0.000000 15 H 2.703751 2.089969 1.080572 1.801793 0.000000 16 H 1.081007 1.800493 4.021934 5.101917 3.727408 17 S 3.611406 3.357978 2.793453 3.184723 2.874328 18 O 2.832134 2.561452 3.258169 3.978946 3.009578 19 O 4.564592 4.536489 3.423620 3.554013 3.869386 16 17 18 19 16 H 0.000000 17 S 4.388126 0.000000 18 O 3.368788 1.411807 0.000000 19 O 5.337286 1.409185 2.625433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5102164 0.7235647 0.6271835 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8384316055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000531 0.000282 0.000218 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119602859681E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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=6.96D-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 0.000039960 -0.000052510 -0.000118560 2 6 0.000057507 0.000050615 -0.000098436 3 6 -0.000193841 0.000158966 0.000072842 4 6 -0.000451155 0.000034627 0.000226611 5 6 -0.000223440 -0.000054578 0.000098724 6 1 0.000024941 -0.000003200 -0.000020344 7 1 0.000020337 0.000012327 -0.000021154 8 1 -0.000054460 -0.000007008 0.000036786 9 1 -0.000020961 -0.000012190 0.000012829 10 6 -0.000373779 0.000142550 0.000142755 11 6 -0.000481907 0.000228378 0.000156894 12 1 -0.000038976 0.000026256 0.000006674 13 6 -0.000266213 0.000292762 0.000199719 14 1 -0.000014688 0.000028826 0.000018521 15 1 -0.000033657 0.000030202 0.000020908 16 1 -0.000054636 0.000013052 0.000026348 17 16 0.000824299 -0.000492148 -0.000419032 18 8 0.001088867 -0.000288221 -0.000062372 19 8 0.000151804 -0.000108703 -0.000279712 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088867 RMS 0.000251552 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 = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008562133 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 5.58056 # 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 -2.535302 -1.196591 -0.264875 2 6 0 -1.473061 -1.384446 0.542173 3 6 0 -0.612652 -0.270306 0.973848 4 6 0 -2.128229 1.201075 -0.411504 5 6 0 -2.874446 0.133642 -0.755071 6 1 0 -3.171582 -2.022836 -0.580252 7 1 0 -1.206099 -2.375220 0.910278 8 1 0 -2.366185 2.202553 -0.771512 9 1 0 -3.744106 0.221730 -1.403794 10 6 0 -0.945533 1.082898 0.456808 11 6 0 -0.201014 2.168226 0.730951 12 1 0 0.696617 2.148574 1.334631 13 6 0 0.434026 -0.501352 1.789221 14 1 0 0.680186 -1.481941 2.169206 15 1 0 1.067433 0.277651 2.188649 16 1 0 -0.421936 3.152990 0.343753 17 16 0 2.168462 -0.337715 -0.413006 18 8 0 2.123468 1.068171 -0.529401 19 8 0 1.830054 -1.452069 -1.206008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347209 0.000000 3 C 2.467594 1.472397 0.000000 4 C 2.436393 2.832607 2.526091 0.000000 5 C 1.457680 2.439531 2.875421 1.346957 0.000000 6 H 1.089493 2.133624 3.469107 3.392737 2.183861 7 H 2.130007 1.090139 2.187894 3.922667 3.442551 8 H 3.440852 3.923009 3.498026 1.090498 2.130491 9 H 2.184027 3.394736 3.962484 2.134201 1.088535 10 C 2.871282 2.524552 1.486372 1.471972 2.467883 11 C 4.214566 3.778256 2.484931 2.440234 3.673559 12 H 4.918724 4.221104 2.774046 3.453476 4.602097 13 C 3.676898 2.443761 1.346756 3.782407 4.221686 14 H 4.042962 2.700595 2.137375 4.663243 4.878208 15 H 4.601398 3.453630 2.144454 4.222057 4.921853 16 H 4.873971 4.661819 3.486022 2.700337 4.042114 17 S 4.783828 3.907518 3.108456 4.563927 5.076427 18 O 5.186835 4.483148 3.396708 4.255407 5.089540 19 O 4.472956 3.737817 3.480682 4.830984 4.984992 6 7 8 9 10 6 H 0.000000 7 H 2.491782 0.000000 8 H 4.305712 5.013005 0.000000 9 H 2.458471 4.305874 2.494415 0.000000 10 C 3.959340 3.497443 2.186469 3.469216 0.000000 11 C 5.301747 4.656743 2.635629 4.571596 1.344396 12 H 6.002533 4.925963 3.717460 5.561629 2.145436 13 C 4.574902 2.640820 4.659361 5.308011 2.487641 14 H 4.763213 2.437400 5.612815 5.936597 3.486211 15 H 5.561321 3.720336 4.925194 6.004971 2.774839 16 H 5.933255 5.612216 2.434594 4.762669 2.138274 17 S 5.602113 4.158144 5.210039 6.021054 3.531527 18 O 6.131432 5.001562 4.637070 5.992449 3.223599 19 O 5.072840 3.814328 5.581529 5.823399 4.110341 11 12 13 14 15 11 C 0.000000 12 H 1.081922 0.000000 13 C 2.941064 2.701429 0.000000 14 H 4.021045 3.725241 1.080063 0.000000 15 H 2.703352 2.089786 1.080552 1.801805 0.000000 16 H 1.080967 1.800515 4.021973 5.101915 3.726854 17 S 3.633565 3.376714 2.807997 3.192496 2.891288 18 O 2.863882 2.584142 3.270111 3.983542 3.021246 19 O 4.580784 4.550182 3.438627 3.565832 3.885514 16 17 18 19 16 H 0.000000 17 S 4.412241 0.000000 18 O 3.404108 1.411413 0.000000 19 O 5.355351 1.408955 2.625927 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5071135 0.7193052 0.6236186 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4944400197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120818893304E-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=1.45D-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=1.82D-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=2.70D-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=9.69D-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 0.000030819 -0.000043698 -0.000103499 2 6 0.000059720 0.000047679 -0.000100752 3 6 -0.000171783 0.000145247 0.000053576 4 6 -0.000422677 0.000030826 0.000212902 5 6 -0.000218859 -0.000050298 0.000106509 6 1 0.000022305 -0.000001790 -0.000017719 7 1 0.000019623 0.000013101 -0.000021631 8 1 -0.000050556 -0.000008077 0.000035051 9 1 -0.000020892 -0.000011455 0.000014566 10 6 -0.000342197 0.000130001 0.000121225 11 6 -0.000434723 0.000206808 0.000122351 12 1 -0.000035346 0.000024068 0.000003577 13 6 -0.000233744 0.000268122 0.000162801 14 1 -0.000012016 0.000026582 0.000014486 15 1 -0.000030976 0.000027266 0.000018072 16 1 -0.000049194 0.000011220 0.000021945 17 16 0.000755547 -0.000452948 -0.000352078 18 8 0.000994171 -0.000275484 -0.000032825 19 8 0.000140778 -0.000087170 -0.000258560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994171 RMS 0.000229118 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 = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009509668 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 5.84630 # 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 -2.534461 -1.198086 -0.267460 2 6 0 -1.471530 -1.383326 0.539222 3 6 0 -0.616977 -0.266284 0.975230 4 6 0 -2.139556 1.202196 -0.405642 5 6 0 -2.880839 0.132334 -0.752231 6 1 0 -3.166131 -2.026491 -0.586380 7 1 0 -1.199448 -2.374045 0.903730 8 1 0 -2.383165 2.203844 -0.761340 9 1 0 -3.751883 0.218498 -1.399375 10 6 0 -0.954524 1.086584 0.459978 11 6 0 -0.212746 2.173681 0.734029 12 1 0 0.686758 2.155460 1.334948 13 6 0 0.427876 -0.494149 1.793530 14 1 0 0.676702 -1.473981 2.173602 15 1 0 1.058581 0.286792 2.193408 16 1 0 -0.438011 3.158570 0.349762 17 16 0 2.176111 -0.342667 -0.416349 18 8 0 2.143475 1.063442 -0.529842 19 8 0 1.832886 -1.453884 -1.211312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.467646 1.472462 0.000000 4 C 2.436473 2.832658 2.526160 0.000000 5 C 1.457737 2.439514 2.875428 1.346934 0.000000 6 H 1.089482 2.133616 3.469170 3.392778 2.183901 7 H 2.129983 1.090147 2.187931 3.922724 3.442560 8 H 3.440921 3.923051 3.498089 1.090488 2.130474 9 H 2.184046 3.394703 3.962499 2.134190 1.088548 10 C 2.871426 2.524684 1.486498 1.472061 2.467941 11 C 4.214518 3.778199 2.484957 2.440334 3.673526 12 H 4.918357 4.220710 2.773800 3.453465 4.601859 13 C 3.676772 2.443700 1.346572 3.782281 4.221490 14 H 4.043077 2.700799 2.137343 4.663232 4.878201 15 H 4.601161 3.453561 2.144143 4.221505 4.921349 16 H 4.874066 4.661853 3.486096 2.700609 4.042265 17 S 4.789927 3.911697 3.121485 4.583852 5.090304 18 O 5.202542 4.494200 3.413723 4.287077 5.114700 19 O 4.475490 3.740123 3.491875 4.846046 4.994602 6 7 8 9 10 6 H 0.000000 7 H 2.491800 0.000000 8 H 4.305739 5.013054 0.000000 9 H 2.458463 4.305868 2.494410 0.000000 10 C 3.959458 3.497551 2.186527 3.469292 0.000000 11 C 5.301643 4.656629 2.635859 4.571613 1.344291 12 H 6.002081 4.925458 3.717686 5.561464 2.145199 13 C 4.574815 2.640822 4.659236 5.307815 2.487591 14 H 4.763417 2.437751 5.612759 5.936583 3.486244 15 H 5.561177 3.720486 4.924554 6.004442 2.774354 16 H 5.933284 5.612174 2.435092 4.762904 2.138237 17 S 5.603903 4.154938 5.233616 6.035095 3.551280 18 O 6.143517 5.004656 4.673818 6.018743 3.252365 19 O 5.070364 3.809875 5.599690 5.832827 4.125148 11 12 13 14 15 11 C 0.000000 12 H 1.081917 0.000000 13 C 2.941132 2.701433 0.000000 14 H 4.021060 3.725087 1.080018 0.000000 15 H 2.703037 2.089767 1.080537 1.801817 0.000000 16 H 1.080931 1.800535 4.022012 5.101912 3.726382 17 S 3.655409 3.394975 2.821851 3.199366 2.907908 18 O 2.895130 2.606140 3.281376 3.987298 3.032535 19 O 4.596541 4.563377 3.453147 3.576984 3.901490 16 17 18 19 16 H 0.000000 17 S 4.436127 0.000000 18 O 3.439089 1.411059 0.000000 19 O 5.372956 1.408749 2.626365 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044455 0.7150766 0.6200264 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1584157718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000534 0.000284 0.000185 Rot= 1.000000 -0.000008 0.000005 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121927631949E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=6.25D-08 Max=6.94D-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 0.000022663 -0.000035658 -0.000090306 2 6 0.000060251 0.000044882 -0.000101867 3 6 -0.000152281 0.000132297 0.000037220 4 6 -0.000395576 0.000027447 0.000200615 5 6 -0.000213301 -0.000046631 0.000112437 6 1 0.000019885 -0.000000508 -0.000015445 7 1 0.000018678 0.000013926 -0.000021933 8 1 -0.000046797 -0.000009123 0.000033552 9 1 -0.000020524 -0.000010834 0.000016037 10 6 -0.000312912 0.000118197 0.000102037 11 6 -0.000390490 0.000186560 0.000091242 12 1 -0.000031913 0.000021917 0.000000511 13 6 -0.000205483 0.000244968 0.000131438 14 1 -0.000009816 0.000024526 0.000011116 15 1 -0.000028522 0.000024456 0.000015487 16 1 -0.000044117 0.000009521 0.000018090 17 16 0.000693091 -0.000415278 -0.000295244 18 8 0.000905934 -0.000262410 -0.000006930 19 8 0.000131229 -0.000068255 -0.000238056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905934 RMS 0.000208739 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010647770 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 6.11205 # 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 -2.533780 -1.199520 -0.269915 2 6 0 -1.469843 -1.382176 0.535976 3 6 0 -0.621180 -0.262253 0.976268 4 6 0 -2.151189 1.203307 -0.399578 5 6 0 -2.887661 0.131058 -0.748960 6 1 0 -3.160884 -2.030050 -0.592265 7 1 0 -1.192400 -2.372836 0.896605 8 1 0 -2.400596 2.205094 -0.750803 9 1 0 -3.760360 0.215311 -1.394145 10 6 0 -0.963521 1.090247 0.462901 11 6 0 -0.224270 2.179071 0.736473 12 1 0 0.677222 2.162330 1.334443 13 6 0 0.421959 -0.486947 1.797355 14 1 0 0.673588 -1.466051 2.177338 15 1 0 1.049761 0.295952 2.197940 16 1 0 -0.453870 3.164019 0.355029 17 16 0 2.183812 -0.347674 -0.419402 18 8 0 2.163455 1.058594 -0.529764 19 8 0 1.835778 -1.455491 -1.216684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347139 0.000000 3 C 2.467687 1.472520 0.000000 4 C 2.436547 2.832705 2.526212 0.000000 5 C 1.457790 2.439497 2.875421 1.346914 0.000000 6 H 1.089472 2.133609 3.469222 3.392817 2.183939 7 H 2.129962 1.090154 2.187967 3.922775 3.442569 8 H 3.440987 3.923087 3.498129 1.090478 2.130461 9 H 2.184064 3.394672 3.962497 2.134182 1.088561 10 C 2.871544 2.524793 1.486608 1.472143 2.467989 11 C 4.214442 3.778112 2.484976 2.440439 3.673489 12 H 4.917980 4.220303 2.773579 3.453471 4.601633 13 C 3.676650 2.443650 1.346406 3.782137 4.221284 14 H 4.043178 2.701000 2.137316 4.663188 4.878162 15 H 4.600925 3.453497 2.143856 4.220956 4.920844 16 H 4.874120 4.661849 3.486154 2.700873 4.042399 17 S 4.796213 3.915628 3.134194 4.604147 5.104668 18 O 5.218296 4.504889 3.430301 4.319033 5.140248 19 O 4.478273 3.742235 3.502784 4.861355 5.004676 6 7 8 9 10 6 H 0.000000 7 H 2.491820 0.000000 8 H 4.305766 5.013097 0.000000 9 H 2.458460 4.305863 2.494411 0.000000 10 C 3.959550 3.497633 2.186583 3.469358 0.000000 11 C 5.301504 4.656477 2.636107 4.571632 1.344199 12 H 6.001609 4.924928 3.717936 5.561314 2.144990 13 C 4.574736 2.640849 4.659079 5.307601 2.487542 14 H 4.763609 2.438123 5.612658 5.936527 3.486270 15 H 5.561030 3.720644 4.923909 6.003902 2.773909 16 H 5.933266 5.612085 2.435600 4.763126 2.138202 17 S 5.605894 4.151140 5.257686 6.049815 3.570964 18 O 6.155665 5.007096 4.711039 6.045649 3.280909 19 O 5.068199 3.804914 5.618166 5.842930 4.139790 11 12 13 14 15 11 C 0.000000 12 H 1.081914 0.000000 13 C 2.941213 2.701502 0.000000 14 H 4.021089 3.725001 1.079976 0.000000 15 H 2.702810 2.089923 1.080525 1.801828 0.000000 16 H 1.080897 1.800556 4.022056 5.101913 3.725994 17 S 3.676867 3.412610 2.835054 3.205402 2.924177 18 O 2.925758 2.627240 3.291958 3.990230 3.043405 19 O 4.611796 4.575929 3.467187 3.587503 3.917274 16 17 18 19 16 H 0.000000 17 S 4.459720 0.000000 18 O 3.473624 1.410739 0.000000 19 O 5.390050 1.408561 2.626757 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022186 0.7108789 0.6164116 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8306250326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000535 0.000284 0.000167 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122938653661E-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=6.91D-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 0.000015366 -0.000028292 -0.000078722 2 6 0.000059389 0.000042181 -0.000102073 3 6 -0.000135063 0.000120063 0.000023377 4 6 -0.000369799 0.000024456 0.000189657 5 6 -0.000207045 -0.000043484 0.000116913 6 1 0.000017659 0.000000665 -0.000013477 7 1 0.000017546 0.000014788 -0.000022107 8 1 -0.000043171 -0.000010172 0.000032278 9 1 -0.000019897 -0.000010318 0.000017307 10 6 -0.000285748 0.000107124 0.000084854 11 6 -0.000348905 0.000167488 0.000062985 12 1 -0.000028711 0.000019812 -0.000002524 13 6 -0.000180957 0.000223204 0.000104906 14 1 -0.000008022 0.000022632 0.000008313 15 1 -0.000026287 0.000021783 0.000013160 16 1 -0.000039358 0.000007951 0.000014678 17 16 0.000636339 -0.000379315 -0.000246833 18 8 0.000823659 -0.000249060 0.000015730 19 8 0.000123004 -0.000051505 -0.000218423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823659 RMS 0.000190191 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 = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012009736 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 6.37780 # 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 -2.533273 -1.200889 -0.272242 2 6 0 -1.468022 -1.381000 0.532435 3 6 0 -0.625263 -0.258228 0.976966 4 6 0 -2.163127 1.204406 -0.393287 5 6 0 -2.894918 0.129817 -0.745246 6 1 0 -3.155861 -2.033503 -0.597920 7 1 0 -1.184989 -2.371592 0.888903 8 1 0 -2.418480 2.206307 -0.739856 9 1 0 -3.769544 0.212176 -1.388081 10 6 0 -0.972503 1.093875 0.465566 11 6 0 -0.235527 2.184366 0.738221 12 1 0 0.668117 2.169128 1.332975 13 6 0 0.416256 -0.479770 1.800713 14 1 0 0.670802 -1.458171 2.180449 15 1 0 1.040978 0.305099 2.202236 16 1 0 -0.469449 3.169315 0.359505 17 16 0 2.191572 -0.352719 -0.422174 18 8 0 2.183362 1.053645 -0.529140 19 8 0 1.838746 -1.456883 -1.222110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.467717 1.472572 0.000000 4 C 2.436617 2.832748 2.526245 0.000000 5 C 1.457840 2.439482 2.875400 1.346898 0.000000 6 H 1.089463 2.133604 3.469264 3.392853 2.183976 7 H 2.129946 1.090160 2.188003 3.922822 3.442579 8 H 3.441049 3.923119 3.498147 1.090467 2.130453 9 H 2.184082 3.394643 3.962477 2.134177 1.088573 10 C 2.871637 2.524880 1.486703 1.472219 2.468025 11 C 4.214336 3.777993 2.484987 2.440548 3.673446 12 H 4.917584 4.219877 2.773379 3.453493 4.601413 13 C 3.676530 2.443613 1.346255 3.781970 4.221063 14 H 4.043264 2.701198 2.137293 4.663109 4.878089 15 H 4.600685 3.453439 2.143591 4.220401 4.920330 16 H 4.874131 4.661805 3.486199 2.701131 4.042514 17 S 4.802711 3.919345 3.146599 4.624811 5.119531 18 O 5.234077 4.515202 3.446410 4.351224 5.166148 19 O 4.481331 3.744182 3.513410 4.876924 5.015235 6 7 8 9 10 6 H 0.000000 7 H 2.491843 0.000000 8 H 4.305794 5.013134 0.000000 9 H 2.458462 4.305861 2.494419 0.000000 10 C 3.959614 3.497689 2.186640 3.469414 0.000000 11 C 5.301325 4.656280 2.636375 4.571648 1.344116 12 H 6.001106 4.924362 3.718210 5.561172 2.144808 13 C 4.574663 2.640905 4.658886 5.307364 2.487494 14 H 4.763790 2.438523 5.612507 5.936424 3.486289 15 H 5.560880 3.720813 4.923245 6.003343 2.773499 16 H 5.933194 5.611944 2.436124 4.763334 2.138168 17 S 5.608115 4.146799 5.282245 6.065227 3.590556 18 O 6.167862 5.008881 4.748682 6.073133 3.309161 19 O 5.066379 3.799479 5.636976 5.853735 4.154243 11 12 13 14 15 11 C 0.000000 12 H 1.081913 0.000000 13 C 2.941314 2.701642 0.000000 14 H 4.021135 3.724985 1.079936 0.000000 15 H 2.702675 2.090274 1.080517 1.801839 0.000000 16 H 1.080865 1.800576 4.022110 5.101924 3.725692 17 S 3.697855 3.429457 2.847651 3.210672 2.940089 18 O 2.955632 2.647214 3.301854 3.992359 3.053814 19 O 4.626468 4.587678 3.480759 3.597431 3.932831 16 17 18 19 16 H 0.000000 17 S 4.482943 0.000000 18 O 3.507585 1.410450 0.000000 19 O 5.406568 1.408390 2.627113 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004419 0.7067122 0.6127791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5113662126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000535 0.000282 0.000147 Rot= 1.000000 -0.000003 -0.000006 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123860606416E-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=1.45D-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=1.94D-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 0.000008804 -0.000021510 -0.000068501 2 6 0.000057390 0.000039538 -0.000101638 3 6 -0.000119868 0.000108497 0.000011695 4 6 -0.000345287 0.000021843 0.000179941 5 6 -0.000200362 -0.000040811 0.000120294 6 1 0.000015612 0.000001737 -0.000011775 7 1 0.000016266 0.000015683 -0.000022197 8 1 -0.000039663 -0.000011238 0.000031219 9 1 -0.000019054 -0.000009896 0.000018448 10 6 -0.000260525 0.000096802 0.000069371 11 6 -0.000309769 0.000149441 0.000037109 12 1 -0.000025796 0.000017762 -0.000005528 13 6 -0.000159744 0.000202766 0.000082543 14 1 -0.000006582 0.000020878 0.000006004 15 1 -0.000024255 0.000019251 0.000011078 16 1 -0.000034883 0.000006507 0.000011632 17 16 0.000584744 -0.000345222 -0.000205441 18 8 0.000746995 -0.000235480 0.000035544 19 8 0.000115978 -0.000036548 -0.000199798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746995 RMS 0.000173297 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 = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013629145 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 6.64354 # 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 -2.532958 -1.202189 -0.274443 2 6 0 -1.466086 -1.379802 0.528597 3 6 0 -0.629232 -0.254223 0.977322 4 6 0 -2.175370 1.205494 -0.386745 5 6 0 -2.902618 0.128619 -0.741068 6 1 0 -3.151088 -2.036839 -0.603357 7 1 0 -1.177250 -2.370316 0.880615 8 1 0 -2.436814 2.207484 -0.728445 9 1 0 -3.779450 0.209107 -1.381148 10 6 0 -0.981448 1.097452 0.467957 11 6 0 -0.246445 2.189536 0.739199 12 1 0 0.659561 2.175795 1.330389 13 6 0 0.410745 -0.472641 1.803622 14 1 0 0.668300 -1.450360 2.182976 15 1 0 1.032232 0.314198 2.206292 16 1 0 -0.484670 3.174432 0.363124 17 16 0 2.199397 -0.357781 -0.424672 18 8 0 2.203145 1.048616 -0.527937 19 8 0 1.841809 -1.458048 -1.227581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.467737 1.472618 0.000000 4 C 2.436682 2.832789 2.526261 0.000000 5 C 1.457888 2.439469 2.875363 1.346883 0.000000 6 H 1.089454 2.133600 3.469297 3.392885 2.184012 7 H 2.129935 1.090165 2.188041 3.922864 3.442590 8 H 3.441109 3.923148 3.498142 1.090456 2.130449 9 H 2.184100 3.394615 3.962439 2.134173 1.088584 10 C 2.871705 2.524944 1.486787 1.472290 2.468051 11 C 4.214191 3.777836 2.484992 2.440663 3.673394 12 H 4.917158 4.219421 2.773199 3.453530 4.601194 13 C 3.676408 2.443588 1.346116 3.781776 4.220821 14 H 4.043334 2.701398 2.137273 4.662991 4.877977 15 H 4.600441 3.453388 2.143346 4.219829 4.919798 16 H 4.874093 4.661717 3.486232 2.701386 4.042609 17 S 4.809446 3.922883 3.158710 4.645842 5.134904 18 O 5.249862 4.525122 3.462016 4.383599 5.192363 19 O 4.484698 3.745991 3.523753 4.892769 5.026310 6 7 8 9 10 6 H 0.000000 7 H 2.491870 0.000000 8 H 4.305823 5.013165 0.000000 9 H 2.458469 4.305861 2.494434 0.000000 10 C 3.959650 3.497719 2.186696 3.469461 0.000000 11 C 5.301098 4.656033 2.636667 4.571661 1.344041 12 H 6.000558 4.923748 3.718513 5.561035 2.144650 13 C 4.574594 2.640992 4.658650 5.307096 2.487447 14 H 4.763961 2.438958 5.612301 5.936268 3.486302 15 H 5.560725 3.721000 4.922549 6.002753 2.773121 16 H 5.933061 5.611746 2.436673 4.763529 2.138135 17 S 5.610601 4.141957 5.307289 6.081349 3.610022 18 O 6.180091 5.010008 4.786690 6.101162 3.337038 19 O 5.064945 3.793605 5.656136 5.865282 4.168478 11 12 13 14 15 11 C 0.000000 12 H 1.081917 0.000000 13 C 2.941441 2.701864 0.000000 14 H 4.021205 3.725048 1.079898 0.000000 15 H 2.702641 2.090845 1.080511 1.801848 0.000000 16 H 1.080835 1.800595 4.022181 5.101951 3.725479 17 S 3.718274 3.445336 2.859678 3.215247 2.955638 18 O 2.984598 2.665813 3.311055 3.993705 3.063725 19 O 4.640463 4.598449 3.493875 3.606810 3.948133 16 17 18 19 16 H 0.000000 17 S 4.505703 0.000000 18 O 3.540824 1.410188 0.000000 19 O 5.422427 1.408233 2.627438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991284 0.7025767 0.6091340 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2010075435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124701456117E-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=2.10D-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 0.000002858 -0.000015233 -0.000059416 2 6 0.000054474 0.000036917 -0.000100809 3 6 -0.000106433 0.000097552 0.000001819 4 6 -0.000321971 0.000019609 0.000171407 5 6 -0.000193493 -0.000038586 0.000122881 6 1 0.000013710 0.000002720 -0.000010295 7 1 0.000014867 0.000016616 -0.000022241 8 1 -0.000036253 -0.000012333 0.000030365 9 1 -0.000018016 -0.000009568 0.000019522 10 6 -0.000237097 0.000087297 0.000055312 11 6 -0.000272981 0.000132290 0.000013270 12 1 -0.000023223 0.000015763 -0.000008522 13 6 -0.000141479 0.000183596 0.000063782 14 1 -0.000005442 0.000019240 0.000004116 15 1 -0.000022424 0.000016869 0.000009233 16 1 -0.000030668 0.000005185 0.000008885 17 16 0.000537818 -0.000313105 -0.000169894 18 8 0.000675709 -0.000221734 0.000052860 19 8 0.000110043 -0.000023096 -0.000182274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675709 RMS 0.000157930 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015556458 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 6.90928 # 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 -2.532858 -1.203417 -0.276515 2 6 0 -1.464058 -1.378588 0.524456 3 6 0 -0.633089 -0.250260 0.977333 4 6 0 -2.187915 1.206571 -0.379924 5 6 0 -2.910775 0.127469 -0.736400 6 1 0 -3.146599 -2.040043 -0.608579 7 1 0 -1.169215 -2.369011 0.871728 8 1 0 -2.455593 2.208631 -0.716517 9 1 0 -3.790100 0.206119 -1.373296 10 6 0 -0.990325 1.100962 0.470053 11 6 0 -0.256947 2.194541 0.739320 12 1 0 0.651680 2.182264 1.326520 13 6 0 0.405403 -0.465589 1.806101 14 1 0 0.666034 -1.442647 2.184954 15 1 0 1.023522 0.323210 2.210107 16 1 0 -0.499441 3.179338 0.365804 17 16 0 2.207291 -0.362840 -0.426896 18 8 0 2.222746 1.043530 -0.526120 19 8 0 1.844987 -1.458972 -1.233087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.467745 1.472661 0.000000 4 C 2.436744 2.832829 2.526260 0.000000 5 C 1.457934 2.439458 2.875311 1.346871 0.000000 6 H 1.089445 2.133598 3.469320 3.392914 2.184047 7 H 2.129929 1.090169 2.188079 3.922903 3.442604 8 H 3.441168 3.923174 3.498113 1.090445 2.130451 9 H 2.184119 3.394588 3.962381 2.134172 1.088594 10 C 2.871747 2.524985 1.486860 1.472357 2.468064 11 C 4.214002 3.777636 2.484992 2.440785 3.673328 12 H 4.916690 4.218924 2.773037 3.453582 4.600968 13 C 3.676283 2.443576 1.345989 3.781550 4.220552 14 H 4.043387 2.701602 2.137254 4.662830 4.877821 15 H 4.600187 3.453345 2.143119 4.219231 4.919238 16 H 4.874002 4.661582 3.486255 2.701641 4.042683 17 S 4.816450 3.926273 3.170534 4.667236 5.150805 18 O 5.265628 4.534632 3.477076 4.416094 5.218852 19 O 4.488414 3.747692 3.533808 4.908900 5.037932 6 7 8 9 10 6 H 0.000000 7 H 2.491903 0.000000 8 H 4.305853 5.013192 0.000000 9 H 2.458481 4.305864 2.494459 0.000000 10 C 3.959656 3.497722 2.186753 3.469498 0.000000 11 C 5.300814 4.655725 2.636987 4.571667 1.343973 12 H 5.999951 4.923068 3.718849 5.560897 2.144512 13 C 4.574528 2.641116 4.658363 5.306788 2.487401 14 H 4.764125 2.439437 5.612034 5.936052 3.486310 15 H 5.560564 3.721211 4.921806 6.002120 2.772772 16 H 5.932859 5.611483 2.437257 4.763711 2.138103 17 S 5.613391 4.136658 5.332807 6.098203 3.629322 18 O 6.192341 5.010471 4.824994 6.129705 3.364444 19 O 5.063950 3.787325 5.675662 5.877618 4.182456 11 12 13 14 15 11 C 0.000000 12 H 1.081923 0.000000 13 C 2.941602 2.702179 0.000000 14 H 4.021305 3.725197 1.079862 0.000000 15 H 2.702720 2.091667 1.080507 1.801856 0.000000 16 H 1.080806 1.800614 4.022274 5.101998 3.725363 17 S 3.738011 3.460050 2.871172 3.219195 2.970818 18 O 3.012482 2.682767 3.319552 3.994290 3.073099 19 O 4.653673 4.608055 3.506547 3.615688 3.963151 16 17 18 19 16 H 0.000000 17 S 4.527891 0.000000 18 O 3.573165 1.409950 0.000000 19 O 5.437528 1.408089 2.627740 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982949 0.6984736 0.6054826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.9000225938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125468689026E-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=9.38D-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 -0.000002562 -0.000009402 -0.000051275 2 6 0.000050811 0.000034313 -0.000099778 3 6 -0.000094570 0.000087212 -0.000006537 4 6 -0.000299763 0.000017755 0.000163985 5 6 -0.000186665 -0.000036788 0.000124951 6 1 0.000011936 0.000003609 -0.000009013 7 1 0.000013378 0.000017589 -0.000022281 8 1 -0.000032929 -0.000013461 0.000029708 9 1 -0.000016797 -0.000009327 0.000020581 10 6 -0.000215330 0.000078699 0.000042476 11 6 -0.000238479 0.000115876 -0.000008835 12 1 -0.000021063 0.000013813 -0.000011526 13 6 -0.000125818 0.000165653 0.000048100 14 1 -0.000004557 0.000017700 0.000002588 15 1 -0.000020775 0.000014636 0.000007603 16 1 -0.000026702 0.000003981 0.000006392 17 16 0.000495169 -0.000283045 -0.000139220 18 8 0.000609626 -0.000207881 0.000067995 19 8 0.000105091 -0.000010931 -0.000165915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609626 RMS 0.000143993 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 = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017852600 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 7.17501 # 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 -2.532999 -1.204566 -0.278454 2 6 0 -1.461962 -1.377366 0.520005 3 6 0 -0.636833 -0.246361 0.976992 4 6 0 -2.200753 1.207635 -0.372798 5 6 0 -2.919402 0.126377 -0.731210 6 1 0 -3.142436 -2.043101 -0.613590 7 1 0 -1.160921 -2.367688 0.862222 8 1 0 -2.474801 2.209750 -0.704019 9 1 0 -3.801521 0.203231 -1.364468 10 6 0 -0.999101 1.104383 0.471827 11 6 0 -0.266942 2.199341 0.738487 12 1 0 0.644607 2.188463 1.321190 13 6 0 0.400209 -0.458649 1.808164 14 1 0 0.663955 -1.435064 2.186422 15 1 0 1.014844 0.332091 2.213683 16 1 0 -0.513655 3.183996 0.367447 17 16 0 2.215257 -0.367871 -0.428845 18 8 0 2.242099 1.038415 -0.523653 19 8 0 1.848302 -1.459634 -1.238619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467742 1.472701 0.000000 4 C 2.436801 2.832868 2.526239 0.000000 5 C 1.457979 2.439449 2.875241 1.346861 0.000000 6 H 1.089436 2.133597 3.469333 3.392938 2.184082 7 H 2.129928 1.090172 2.188120 3.922940 3.442621 8 H 3.441227 3.923197 3.498057 1.090433 2.130458 9 H 2.184139 3.394563 3.962299 2.134173 1.088603 10 C 2.871761 2.525003 1.486923 1.472419 2.468065 11 C 4.213759 3.777385 2.484987 2.440914 3.673245 12 H 4.916166 4.218373 2.772892 3.453649 4.600729 13 C 3.676150 2.443579 1.345872 3.781283 4.220248 14 H 4.043421 2.701813 2.137237 4.662619 4.877614 15 H 4.599919 3.453311 2.142906 4.218593 4.918638 16 H 4.873850 4.661393 3.486269 2.701900 4.042734 17 S 4.823755 3.929546 3.182069 4.688977 5.167245 18 O 5.281349 4.543708 3.491538 4.448632 5.245568 19 O 4.492524 3.749316 3.543566 4.925324 5.050138 6 7 8 9 10 6 H 0.000000 7 H 2.491943 0.000000 8 H 4.305885 5.013215 0.000000 9 H 2.458498 4.305872 2.494493 0.000000 10 C 3.959630 3.497695 2.186810 3.469526 0.000000 11 C 5.300461 4.655348 2.637342 4.571665 1.343911 12 H 5.999267 4.922307 3.719225 5.560752 2.144394 13 C 4.574464 2.641281 4.658015 5.306431 2.487356 14 H 4.764282 2.439972 5.611693 5.935764 3.486313 15 H 5.560394 3.721453 4.920997 6.001428 2.772449 16 H 5.932577 5.611145 2.437886 4.763880 2.138070 17 S 5.616529 4.130944 5.358777 6.115812 3.648402 18 O 6.204599 5.010263 4.863507 6.158721 3.391270 19 O 5.063453 3.780677 5.695559 5.890794 4.196131 11 12 13 14 15 11 C 0.000000 12 H 1.081935 0.000000 13 C 2.941804 2.702606 0.000000 14 H 4.021440 3.725447 1.079827 0.000000 15 H 2.702924 2.092782 1.080505 1.801861 0.000000 16 H 1.080779 1.800634 4.022397 5.102073 3.725353 17 S 3.756934 3.473386 2.882160 3.222586 2.985614 18 O 3.039084 2.697783 3.327331 3.994139 3.081891 19 O 4.665972 4.616288 3.518783 3.624112 3.977853 16 17 18 19 16 H 0.000000 17 S 4.549374 0.000000 18 O 3.604408 1.409734 0.000000 19 O 5.451751 1.407954 2.628023 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979622 0.6944055 0.6018323 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6090296154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000529 0.000269 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126169469005E-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=1.46D-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=1.82D-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=4.68D-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 -0.000007526 -0.000003959 -0.000043894 2 6 0.000046527 0.000031691 -0.000098748 3 6 -0.000084068 0.000077472 -0.000013621 4 6 -0.000278608 0.000016314 0.000157665 5 6 -0.000180044 -0.000035415 0.000126690 6 1 0.000010263 0.000004405 -0.000007892 7 1 0.000011808 0.000018604 -0.000022335 8 1 -0.000029672 -0.000014624 0.000029237 9 1 -0.000015395 -0.000009180 0.000021682 10 6 -0.000195105 0.000071147 0.000030678 11 6 -0.000206263 0.000100029 -0.000029443 12 1 -0.000019394 0.000011894 -0.000014570 13 6 -0.000112462 0.000148904 0.000035037 14 1 -0.000003886 0.000016240 0.000001367 15 1 -0.000019303 0.000012557 0.000006172 16 1 -0.000022979 0.000002895 0.000004111 17 16 0.000456444 -0.000255109 -0.000112653 18 8 0.000548614 -0.000194016 0.000081245 19 8 0.000101049 0.000000153 -0.000150728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548614 RMS 0.000131421 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 = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020598410 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 7.44073 # 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 -2.533412 -1.205630 -0.280251 2 6 0 -1.459823 -1.376147 0.515236 3 6 0 -0.640465 -0.242554 0.976293 4 6 0 -2.213869 1.208686 -0.365340 5 6 0 -2.928511 0.125354 -0.725463 6 1 0 -3.138649 -2.045990 -0.618382 7 1 0 -1.152410 -2.366357 0.852076 8 1 0 -2.494411 2.210844 -0.690901 9 1 0 -3.813736 0.200467 -1.354596 10 6 0 -1.007733 1.107692 0.473248 11 6 0 -0.276330 2.203886 0.736592 12 1 0 0.638483 2.194313 1.314213 13 6 0 0.395143 -0.451862 1.809828 14 1 0 0.662009 -1.427651 2.187415 15 1 0 1.006197 0.340788 2.217022 16 1 0 -0.527189 3.188363 0.367943 17 16 0 2.223291 -0.372847 -0.430512 18 8 0 2.261127 1.033307 -0.520496 19 8 0 1.851775 -1.460013 -1.244164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467725 1.472737 0.000000 4 C 2.436856 2.832907 2.526198 0.000000 5 C 1.458025 2.439444 2.875150 1.346852 0.000000 6 H 1.089427 2.133597 3.469336 3.392958 2.184116 7 H 2.129934 1.090174 2.188163 3.922975 3.442643 8 H 3.441286 3.923219 3.497973 1.090420 2.130471 9 H 2.184160 3.394538 3.962191 2.134176 1.088611 10 C 2.871744 2.524996 1.486978 1.472479 2.468053 11 C 4.213453 3.777074 2.484978 2.441052 3.673141 12 H 4.915572 4.217753 2.772764 3.453733 4.600469 13 C 3.676007 2.443598 1.345762 3.780968 4.219900 14 H 4.043437 2.702037 2.137220 4.662350 4.877348 15 H 4.599632 3.453288 2.142707 4.217899 4.917984 16 H 4.873629 4.661143 3.486275 2.702168 4.042760 17 S 4.831390 3.932732 3.193301 4.711038 5.184233 18 O 5.296995 4.552326 3.505343 4.481118 5.272450 19 O 4.497078 3.750894 3.553012 4.942039 5.062962 6 7 8 9 10 6 H 0.000000 7 H 2.491992 0.000000 8 H 4.305920 5.013234 0.000000 9 H 2.458520 4.305884 2.494540 0.000000 10 C 3.959567 3.497636 2.186870 3.469542 0.000000 11 C 5.300026 4.654887 2.637739 4.571652 1.343854 12 H 5.998485 4.921441 3.719648 5.560595 2.144294 13 C 4.574400 2.641496 4.657593 5.306013 2.487311 14 H 4.764435 2.440577 5.611269 5.935394 3.486312 15 H 5.560214 3.721733 4.920100 6.000659 2.772148 16 H 5.932202 5.610722 2.438576 4.764038 2.138038 17 S 5.620063 4.124860 5.385163 6.134192 3.667192 18 O 6.216851 5.009381 4.902119 6.188158 3.417383 19 O 5.063527 3.773700 5.715823 5.904863 4.209442 11 12 13 14 15 11 C 0.000000 12 H 1.081952 0.000000 13 C 2.942058 2.703163 0.000000 14 H 4.021620 3.725810 1.079793 0.000000 15 H 2.703273 2.094238 1.080504 1.801865 0.000000 16 H 1.080754 1.800654 4.022557 5.102182 3.725460 17 S 3.774889 3.485110 2.892662 3.225485 3.000005 18 O 3.064181 2.710547 3.334372 3.993279 3.090054 19 O 4.677219 4.622929 3.530583 3.632125 3.992204 16 17 18 19 16 H 0.000000 17 S 4.569999 0.000000 18 O 3.634322 1.409539 0.000000 19 O 5.464958 1.407829 2.628290 0.000000 Symmetry turned 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 0.6903771 0.5981926 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3288193913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000525 0.000260 0.000057 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126810749985E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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=6.05D-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=8.18D-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 -0.000012067 0.000001111 -0.000037127 2 6 0.000041685 0.000029063 -0.000097839 3 6 -0.000074771 0.000068345 -0.000019648 4 6 -0.000258424 0.000015297 0.000152433 5 6 -0.000173774 -0.000034434 0.000128263 6 1 0.000008681 0.000005097 -0.000006919 7 1 0.000010176 0.000019650 -0.000022423 8 1 -0.000026465 -0.000015808 0.000028942 9 1 -0.000013802 -0.000009123 0.000022863 10 6 -0.000176319 0.000064807 0.000019783 11 6 -0.000176371 0.000084554 -0.000048754 12 1 -0.000018294 0.000009985 -0.000017691 13 6 -0.000101124 0.000133319 0.000024171 14 1 -0.000003388 0.000014845 0.000000408 15 1 -0.000017990 0.000010636 0.000004914 16 1 -0.000019501 0.000001921 0.000002012 17 16 0.000421384 -0.000229311 -0.000089558 18 8 0.000492534 -0.000180248 0.000092896 19 8 0.000097831 0.000010294 -0.000136727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492534 RMS 0.000120169 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 = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023885478 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 7.70644 # 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 -2.534130 -1.206601 -0.281892 2 6 0 -1.457670 -1.374944 0.510144 3 6 0 -0.643980 -0.238870 0.975224 4 6 0 -2.227234 1.209723 -0.357533 5 6 0 -2.938111 0.124413 -0.719124 6 1 0 -3.135297 -2.048690 -0.622942 7 1 0 -1.143731 -2.365032 0.841273 8 1 0 -2.514373 2.211919 -0.677122 9 1 0 -3.826764 0.197855 -1.343615 10 6 0 -1.016171 1.110861 0.474282 11 6 0 -0.285002 2.208122 0.733525 12 1 0 0.633449 2.199725 1.305405 13 6 0 0.390185 -0.445275 1.811104 14 1 0 0.660144 -1.420457 2.187969 15 1 0 0.997586 0.349239 2.220124 16 1 0 -0.539908 3.192391 0.367175 17 16 0 2.231385 -0.377736 -0.431888 18 8 0 2.279738 1.028245 -0.516613 19 8 0 1.855429 -1.460083 -1.249710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347006 0.000000 3 C 2.467693 1.472771 0.000000 4 C 2.436909 2.832948 2.526134 0.000000 5 C 1.458071 2.439442 2.875035 1.346844 0.000000 6 H 1.089417 2.133599 3.469328 3.392974 2.184150 7 H 2.129947 1.090174 2.188209 3.923007 3.442670 8 H 3.441347 3.923240 3.497854 1.090405 2.130492 9 H 2.184183 3.394514 3.962053 2.134182 1.088618 10 C 2.871693 2.524962 1.487025 1.472536 2.468025 11 C 4.213072 3.776693 2.484965 2.441203 3.673011 12 H 4.914887 4.217046 2.772650 3.453834 4.600182 13 C 3.675849 2.443635 1.345659 3.780593 4.219497 14 H 4.043431 2.702278 2.137203 4.662014 4.877012 15 H 4.599319 3.453277 2.142519 4.217133 4.917258 16 H 4.873328 4.660823 3.486274 2.702451 4.042759 17 S 4.839385 3.935858 3.204211 4.733375 5.201764 18 O 5.312528 4.560457 3.518420 4.513428 5.299421 19 O 4.502127 3.752461 3.562124 4.959029 5.076433 6 7 8 9 10 6 H 0.000000 7 H 2.492053 0.000000 8 H 4.305957 5.013249 0.000000 9 H 2.458549 4.305902 2.494601 0.000000 10 C 3.959463 3.497540 2.186932 3.469548 0.000000 11 C 5.299493 4.654327 2.638188 4.571626 1.343800 12 H 5.997582 4.920446 3.720128 5.560422 2.144210 13 C 4.574335 2.641768 4.657082 5.305519 2.487266 14 H 4.764584 2.441266 5.610745 5.934927 3.486305 15 H 5.560018 3.722061 4.919092 5.999792 2.771868 16 H 5.931719 5.610198 2.439343 4.764186 2.138005 17 S 5.624043 4.118458 5.411901 6.153351 3.685605 18 O 6.229079 5.007827 4.940683 6.217946 3.442632 19 O 5.064250 3.766445 5.736429 5.919873 4.222320 11 12 13 14 15 11 C 0.000000 12 H 1.081975 0.000000 13 C 2.942375 2.703874 0.000000 14 H 4.021852 3.726304 1.079761 0.000000 15 H 2.703785 2.096092 1.080503 1.801867 0.000000 16 H 1.080729 1.800675 4.022763 5.102331 3.725697 17 S 3.791708 3.494981 2.902687 3.227958 3.013955 18 O 3.087530 2.720732 3.340650 3.991740 3.097530 19 O 4.687258 4.627747 3.541943 3.639768 4.006157 16 17 18 19 16 H 0.000000 17 S 4.589594 0.000000 18 O 3.662650 1.409361 0.000000 19 O 5.476994 1.407712 2.628545 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4988957 0.6863956 0.5945755 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0603786949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000520 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127399347008E-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=2.14D-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=6.09D-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=9.29D-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 -0.000016235 0.000005831 -0.000030828 2 6 0.000036380 0.000026440 -0.000097158 3 6 -0.000066570 0.000059837 -0.000024809 4 6 -0.000239148 0.000014710 0.000148271 5 6 -0.000167940 -0.000033801 0.000129769 6 1 0.000007175 0.000005677 -0.000006069 7 1 0.000008495 0.000020714 -0.000022556 8 1 -0.000023316 -0.000016987 0.000028813 9 1 -0.000012010 -0.000009143 0.000024153 10 6 -0.000158820 0.000059859 0.000009710 11 6 -0.000148893 0.000069231 -0.000066943 12 1 -0.000017839 0.000008063 -0.000020918 13 6 -0.000091528 0.000118873 0.000015134 14 1 -0.000003036 0.000013502 -0.000000331 15 1 -0.000016815 0.000008882 0.000003807 16 1 -0.000016272 0.000001046 0.000000063 17 16 0.000389788 -0.000205687 -0.000069379 18 8 0.000441231 -0.000166624 0.000103209 19 8 0.000095355 0.000019578 -0.000123938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441231 RMS 0.000110203 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 = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027809851 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.97213 # 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 -2.535187 -1.207469 -0.283362 2 6 0 -1.455538 -1.373772 0.504730 3 6 0 -0.647371 -0.235346 0.973777 4 6 0 -2.240803 1.210743 -0.349363 5 6 0 -2.948196 0.123569 -0.712161 6 1 0 -3.132444 -2.051173 -0.627249 7 1 0 -1.134947 -2.363731 0.829809 8 1 0 -2.534616 2.212976 -0.662657 9 1 0 -3.840609 0.195427 -1.331465 10 6 0 -1.024358 1.113859 0.474891 11 6 0 -0.292848 2.211990 0.729178 12 1 0 0.629641 2.204603 1.294596 13 6 0 0.385324 -0.438943 1.812003 14 1 0 0.658309 -1.413537 2.188117 15 1 0 0.989020 0.357379 2.222986 16 1 0 -0.551666 3.196025 0.365022 17 16 0 2.239524 -0.382501 -0.432960 18 8 0 2.297827 1.023276 -0.511970 19 8 0 1.859280 -1.459819 -1.255238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346993 0.000000 3 C 2.467645 1.472804 0.000000 4 C 2.436959 2.832991 2.526045 0.000000 5 C 1.458118 2.439444 2.874892 1.346838 0.000000 6 H 1.089408 2.133603 3.469308 3.392984 2.184184 7 H 2.129968 1.090171 2.188259 3.923039 3.442704 8 H 3.441411 3.923259 3.497698 1.090389 2.130520 9 H 2.184208 3.394490 3.961878 2.134190 1.088624 10 C 2.871606 2.524900 1.487065 1.472590 2.467979 11 C 4.212603 3.776230 2.484948 2.441368 3.672851 12 H 4.914095 4.216234 2.772551 3.453955 4.599857 13 C 3.675673 2.443693 1.345561 3.780147 4.219026 14 H 4.043401 2.702540 2.137184 4.661599 4.876596 15 H 4.598975 3.453281 2.142340 4.216274 4.916444 16 H 4.872938 4.660424 3.486267 2.702753 4.042729 17 S 4.847765 3.938955 3.214767 4.755917 5.219818 18 O 5.327899 4.568070 3.530689 4.545410 5.326378 19 O 4.507723 3.754052 3.570874 4.976263 5.090567 6 7 8 9 10 6 H 0.000000 7 H 2.492129 0.000000 8 H 4.305997 5.013260 0.000000 9 H 2.458583 4.305927 2.494679 0.000000 10 C 3.959314 3.497404 2.186996 3.469541 0.000000 11 C 5.298845 4.653652 2.638699 4.571584 1.343748 12 H 5.996532 4.919296 3.720676 5.560226 2.144143 13 C 4.574268 2.642108 4.656465 5.304934 2.487221 14 H 4.764733 2.442056 5.610105 5.934348 3.486294 15 H 5.559805 3.722448 4.917945 5.998806 2.771604 16 H 5.931113 5.609557 2.440205 4.764326 2.137972 17 S 5.628521 4.111802 5.438904 6.173275 3.703541 18 O 6.241263 5.005609 4.979016 6.247983 3.466845 19 O 5.065706 3.758972 5.757334 5.935856 4.234682 11 12 13 14 15 11 C 0.000000 12 H 1.082006 0.000000 13 C 2.942766 2.704763 0.000000 14 H 4.022144 3.726948 1.079729 0.000000 15 H 2.704483 2.098404 1.080502 1.801868 0.000000 16 H 1.080705 1.800698 4.023022 5.102527 3.726078 17 S 3.807211 3.502754 2.912234 3.230066 3.027413 18 O 3.108872 2.728014 3.346133 3.989555 3.104251 19 O 4.695928 4.630513 3.552844 3.647076 4.019651 16 17 18 19 16 H 0.000000 17 S 4.607968 0.000000 18 O 3.689115 1.409202 0.000000 19 O 5.487695 1.407601 2.628789 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002119 0.6824715 0.5909959 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8048832611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000512 0.000236 0.000002 Rot= 1.000000 0.000017 -0.000045 -0.000083 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127941964732E-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=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-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=9.27D-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 -0.000020032 0.000010188 -0.000024894 2 6 0.000030638 0.000023832 -0.000096770 3 6 -0.000059331 0.000051989 -0.000029255 4 6 -0.000220716 0.000014550 0.000145142 5 6 -0.000162625 -0.000033441 0.000131308 6 1 0.000005735 0.000006128 -0.000005320 7 1 0.000006780 0.000021757 -0.000022728 8 1 -0.000020218 -0.000018125 0.000028824 9 1 -0.000010016 -0.000009226 0.000025572 10 6 -0.000142488 0.000056484 0.000000388 11 6 -0.000123924 0.000053846 -0.000084151 12 1 -0.000018085 0.000006096 -0.000024272 13 6 -0.000083426 0.000105541 0.000007578 14 1 -0.000002793 0.000012199 -0.000000893 15 1 -0.000015758 0.000007302 0.000002832 16 1 -0.000013299 0.000000260 -0.000001761 17 16 0.000361484 -0.000184214 -0.000051694 18 8 0.000394515 -0.000153262 0.000112444 19 8 0.000093557 0.000028098 -0.000112349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394515 RMS 0.000101500 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 = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032464756 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 8.23781 # 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 -2.536617 -1.208227 -0.284641 2 6 0 -1.453462 -1.372647 0.499003 3 6 0 -0.650629 -0.232021 0.971947 4 6 0 -2.254517 1.211747 -0.340830 5 6 0 -2.958749 0.122838 -0.704554 6 1 0 -3.130160 -2.053412 -0.631277 7 1 0 -1.126131 -2.362471 0.817695 8 1 0 -2.555037 2.214020 -0.647499 9 1 0 -3.855251 0.193217 -1.318104 10 6 0 -1.032228 1.116656 0.475042 11 6 0 -0.299757 2.215428 0.723457 12 1 0 0.627178 2.208851 1.281640 13 6 0 0.380553 -0.432925 1.812532 14 1 0 0.656460 -1.406953 2.187892 15 1 0 0.980525 0.365132 2.225595 16 1 0 -0.562319 3.199213 0.361377 17 16 0 2.247684 -0.387103 -0.433720 18 8 0 2.315274 1.018448 -0.506545 19 8 0 1.863343 -1.459198 -1.260726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467578 1.472835 0.000000 4 C 2.437008 2.833037 2.525926 0.000000 5 C 1.458168 2.439450 2.874717 1.346834 0.000000 6 H 1.089398 2.133610 3.469274 3.392988 2.184219 7 H 2.129999 1.090166 2.188313 3.923069 3.442745 8 H 3.441479 3.923278 3.497498 1.090371 2.130559 9 H 2.184236 3.394466 3.961662 2.134202 1.088629 10 C 2.871478 2.524805 1.487099 1.472643 2.467915 11 C 4.212033 3.775672 2.484928 2.441551 3.672655 12 H 4.913172 4.215295 2.772464 3.454098 4.599489 13 C 3.675473 2.443776 1.345467 3.779617 4.218475 14 H 4.043346 2.702830 2.137163 4.661095 4.876088 15 H 4.598590 3.453301 2.142169 4.215304 4.915522 16 H 4.872445 4.659934 3.486253 2.703082 4.042669 17 S 4.856543 3.942049 3.224929 4.778573 5.238353 18 O 5.343049 4.575132 3.542061 4.576879 5.353191 19 O 4.513910 3.755707 3.579225 4.993689 5.105364 6 7 8 9 10 6 H 0.000000 7 H 2.492222 0.000000 8 H 4.306042 5.013266 0.000000 9 H 2.458623 4.305958 2.494776 0.000000 10 C 3.959115 3.497221 2.187064 3.469520 0.000000 11 C 5.298064 4.652842 2.639283 4.571526 1.343698 12 H 5.995309 4.917960 3.721304 5.560002 2.144090 13 C 4.574197 2.642526 4.655723 5.304240 2.487174 14 H 4.764883 2.442966 5.609331 5.933640 3.486277 15 H 5.559569 3.722903 4.916630 5.997673 2.771354 16 H 5.930366 5.608783 2.441181 4.764459 2.137938 17 S 5.633544 4.104966 5.466047 6.193926 3.720882 18 O 6.253370 5.002749 5.016891 6.278138 3.489833 19 O 5.067975 3.751359 5.778466 5.952822 4.246440 11 12 13 14 15 11 C 0.000000 12 H 1.082044 0.000000 13 C 2.943243 2.705856 0.000000 14 H 4.022507 3.727759 1.079699 0.000000 15 H 2.705390 2.101239 1.080502 1.801867 0.000000 16 H 1.080682 1.800723 4.023343 5.102778 3.726619 17 S 3.821215 3.508202 2.921288 3.231862 3.040313 18 O 3.127947 2.732094 3.350784 3.986756 3.110139 19 O 4.703070 4.631017 3.563260 3.654075 4.032616 16 17 18 19 16 H 0.000000 17 S 4.624928 0.000000 18 O 3.713431 1.409059 0.000000 19 O 5.496895 1.407496 2.629023 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021232 0.6786183 0.5874715 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5636594980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000502 0.000220 -0.000028 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128445181945E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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=1.70D-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 -0.000023484 0.000014137 -0.000019193 2 6 0.000024511 0.000021262 -0.000096715 3 6 -0.000052959 0.000044837 -0.000033138 4 6 -0.000203085 0.000014788 0.000142994 5 6 -0.000157865 -0.000033220 0.000132918 6 1 0.000004363 0.000006439 -0.000004658 7 1 0.000005055 0.000022721 -0.000022922 8 1 -0.000017196 -0.000019163 0.000028942 9 1 -0.000007824 -0.000009346 0.000027114 10 6 -0.000127170 0.000054797 -0.000008243 11 6 -0.000101559 0.000038218 -0.000100490 12 1 -0.000019054 0.000004064 -0.000027740 13 6 -0.000076562 0.000093281 0.000001193 14 1 -0.000002639 0.000010932 -0.000001310 15 1 -0.000014792 0.000005907 0.000001968 16 1 -0.000010597 -0.000000459 -0.000003480 17 16 0.000336331 -0.000164838 -0.000036122 18 8 0.000352160 -0.000140274 0.000120839 19 8 0.000092367 0.000035920 -0.000101957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352160 RMS 0.000094035 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 = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037893420 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 8.50347 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538449 -1.208863 -0.285707 2 6 0 -1.451484 -1.371584 0.492984 3 6 0 -0.653743 -0.228933 0.969734 4 6 0 -2.268293 1.212732 -0.331949 5 6 0 -2.969735 0.122235 -0.696294 6 1 0 -3.128514 -2.055378 -0.634990 7 1 0 -1.117373 -2.361272 0.804966 8 1 0 -2.575506 2.215055 -0.631673 9 1 0 -3.870644 0.191259 -1.303516 10 6 0 -1.039718 1.119221 0.474703 11 6 0 -0.305634 2.218378 0.716293 12 1 0 0.626150 2.212375 1.266445 13 6 0 0.375874 -0.427282 1.812694 14 1 0 0.654557 -1.400768 2.187320 15 1 0 0.972135 0.372426 2.227933 16 1 0 -0.571732 3.201902 0.356158 17 16 0 2.255835 -0.391502 -0.434156 18 8 0 2.331953 1.013816 -0.500327 19 8 0 1.867626 -1.458200 -1.266152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.467491 1.472865 0.000000 4 C 2.437056 2.833087 2.525776 0.000000 5 C 1.458221 2.439460 2.874506 1.346830 0.000000 6 H 1.089387 2.133619 3.469226 3.392987 2.184255 7 H 2.130041 1.090158 2.188372 3.923098 3.442794 8 H 3.441551 3.923297 3.497249 1.090351 2.130607 9 H 2.184266 3.394440 3.961398 2.134216 1.088632 10 C 2.871305 2.524677 1.487128 1.472695 2.467829 11 C 4.211348 3.775006 2.484903 2.441755 3.672418 12 H 4.912100 4.214210 2.772390 3.454265 4.599067 13 C 3.675247 2.443886 1.345376 3.778989 4.217830 14 H 4.043264 2.703153 2.137140 4.660488 4.875475 15 H 4.598159 3.453339 2.142004 4.214201 4.914472 16 H 4.871839 4.659342 3.486235 2.703444 4.042577 17 S 4.865725 3.945169 3.234653 4.801224 5.257302 18 O 5.357908 4.581614 3.552447 4.607622 5.379703 19 O 4.520724 3.757466 3.587142 5.011232 5.120798 6 7 8 9 10 6 H 0.000000 7 H 2.492335 0.000000 8 H 4.306092 5.013267 0.000000 9 H 2.458671 4.305997 2.494896 0.000000 10 C 3.958859 3.496989 2.187137 3.469484 0.000000 11 C 5.297132 4.651879 2.639951 4.571448 1.343649 12 H 5.993886 4.916409 3.722023 5.559745 2.144051 13 C 4.574122 2.643032 4.654838 5.303420 2.487125 14 H 4.765037 2.444014 5.608405 5.932784 3.486254 15 H 5.559306 3.723437 4.915118 5.996371 2.771114 16 H 5.929461 5.607857 2.442292 4.764589 2.137903 17 S 5.639152 4.098042 5.493178 6.215234 3.737509 18 O 6.265364 4.999285 5.054045 6.308242 3.511403 19 O 5.071134 3.743700 5.799723 5.970750 4.257502 11 12 13 14 15 11 C 0.000000 12 H 1.082093 0.000000 13 C 2.943818 2.707178 0.000000 14 H 4.022948 3.728756 1.079669 0.000000 15 H 2.706527 2.104656 1.080501 1.801866 0.000000 16 H 1.080660 1.800752 4.023733 5.103089 3.727332 17 S 3.833554 3.511138 2.929825 3.233396 3.052571 18 O 3.144519 2.732725 3.354560 3.983380 3.115106 19 O 4.708543 4.629086 3.573152 3.660780 4.044963 16 17 18 19 16 H 0.000000 17 S 4.640290 0.000000 18 O 3.735328 1.408933 0.000000 19 O 5.504445 1.407398 2.629249 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5046427 0.6748523 0.5840222 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3380917773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128915388242E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=6.22D-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=9.24D-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 -0.000026615 0.000017637 -0.000013652 2 6 0.000018044 0.000018746 -0.000096962 3 6 -0.000047349 0.000038409 -0.000036591 4 6 -0.000186269 0.000015368 0.000141694 5 6 -0.000153653 -0.000032988 0.000134614 6 1 0.000003054 0.000006598 -0.000004049 7 1 0.000003352 0.000023534 -0.000023110 8 1 -0.000014283 -0.000020037 0.000029121 9 1 -0.000005475 -0.000009467 0.000028752 10 6 -0.000112719 0.000054829 -0.000016209 11 6 -0.000081884 0.000022245 -0.000116012 12 1 -0.000020703 0.000001956 -0.000031281 13 6 -0.000070702 0.000082049 -0.000004307 14 1 -0.000002544 0.000009699 -0.000001623 15 1 -0.000013890 0.000004709 0.000001205 16 1 -0.000008176 -0.000001133 -0.000005107 17 16 0.000314181 -0.000147447 -0.000022348 18 8 0.000313905 -0.000127793 0.000128608 19 8 0.000091724 0.000043087 -0.000092743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314181 RMS 0.000087777 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 = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044257891 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 8.76912 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.540706 -1.209369 -0.286538 2 6 0 -1.449647 -1.370600 0.486706 3 6 0 -0.656702 -0.226118 0.967142 4 6 0 -2.282037 1.213698 -0.322751 5 6 0 -2.981096 0.121775 -0.687396 6 1 0 -3.127569 -2.057048 -0.638348 7 1 0 -1.108772 -2.360151 0.791685 8 1 0 -2.595866 2.216085 -0.615235 9 1 0 -3.886707 0.189583 -1.287724 10 6 0 -1.046763 1.121524 0.473854 11 6 0 -0.310411 2.220787 0.707656 12 1 0 0.626598 2.215089 1.248981 13 6 0 0.371299 -0.422069 1.812492 14 1 0 0.652577 -1.395044 2.186426 15 1 0 0.963902 0.379189 2.229969 16 1 0 -0.579801 3.204049 0.349320 17 16 0 2.263941 -0.395660 -0.434267 18 8 0 2.347734 1.009428 -0.493323 19 8 0 1.872129 -1.456815 -1.271489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467381 1.472895 0.000000 4 C 2.437104 2.833141 2.525591 0.000000 5 C 1.458278 2.439474 2.874253 1.346828 0.000000 6 H 1.089375 2.133631 3.469162 3.392979 2.184291 7 H 2.130094 1.090146 2.188435 3.923126 3.442852 8 H 3.441630 3.923315 3.496946 1.090328 2.130668 9 H 2.184298 3.394412 3.961081 2.134233 1.088634 10 C 2.871084 2.524512 1.487152 1.472745 2.467720 11 C 4.210536 3.774221 2.484874 2.441982 3.672136 12 H 4.910860 4.212959 2.772325 3.454458 4.598584 13 C 3.674988 2.444026 1.345287 3.778251 4.217079 14 H 4.043152 2.703514 2.137113 4.659770 4.874748 15 H 4.597674 3.453397 2.141842 4.212945 4.913277 16 H 4.871111 4.658639 3.486210 2.703846 4.042451 17 S 4.875303 3.948346 3.243894 4.823732 5.276573 18 O 5.372398 4.587493 3.561764 4.637413 5.405740 19 O 4.528186 3.759372 3.594589 5.028801 5.136818 6 7 8 9 10 6 H 0.000000 7 H 2.492470 0.000000 8 H 4.306148 5.013263 0.000000 9 H 2.458725 4.306043 2.495040 0.000000 10 C 3.958543 3.496702 2.187213 3.469431 0.000000 11 C 5.296035 4.650746 2.640714 4.571349 1.343599 12 H 5.992240 4.914616 3.722845 5.559449 2.144025 13 C 4.574040 2.643637 4.653792 5.302459 2.487072 14 H 4.765197 2.445217 5.607311 5.931767 3.486226 15 H 5.559014 3.724060 4.913382 5.994875 2.770880 16 H 5.928385 5.606765 2.443554 4.764719 2.137866 17 S 5.645373 4.091134 5.520117 6.237096 3.753304 18 O 6.277201 4.995272 5.090193 6.338097 3.531374 19 O 5.075247 3.736104 5.820983 5.989581 4.267784 11 12 13 14 15 11 C 0.000000 12 H 1.082151 0.000000 13 C 2.944500 2.708750 0.000000 14 H 4.023473 3.729951 1.079641 0.000000 15 H 2.707913 2.108706 1.080501 1.801866 0.000000 16 H 1.080638 1.800786 4.024201 5.103466 3.728229 17 S 3.844096 3.511442 2.937808 3.234702 3.064090 18 O 3.158398 2.729752 3.357419 3.979459 3.119056 19 O 4.712245 4.624607 3.582475 3.667193 4.056599 16 17 18 19 16 H 0.000000 17 S 4.653900 0.000000 18 O 3.754580 1.408823 0.000000 19 O 5.510229 1.407304 2.629467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5077722 0.6711909 0.5806689 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1294762503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000475 0.000180 -0.000091 Rot= 1.000000 0.000031 -0.000065 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129358672991E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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=4.63D-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=9.23D-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 -0.000029474 0.000020622 -0.000008195 2 6 0.000011337 0.000016329 -0.000097445 3 6 -0.000042448 0.000032712 -0.000039726 4 6 -0.000170302 0.000016189 0.000141066 5 6 -0.000149984 -0.000032549 0.000136411 6 1 0.000001817 0.000006605 -0.000003479 7 1 0.000001708 0.000024116 -0.000023257 8 1 -0.000011521 -0.000020670 0.000029292 9 1 -0.000003028 -0.000009547 0.000030428 10 6 -0.000099033 0.000056422 -0.000023541 11 6 -0.000064911 0.000005983 -0.000130721 12 1 -0.000022923 -0.000000210 -0.000034791 13 6 -0.000065593 0.000071776 -0.000009196 14 1 -0.000002497 0.000008508 -0.000001858 15 1 -0.000013014 0.000003710 0.000000518 16 1 -0.000006038 -0.000001788 -0.000006659 17 16 0.000294887 -0.000131862 -0.000010109 18 8 0.000279451 -0.000116008 0.000135921 19 8 0.000091567 0.000049665 -0.000084661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294887 RMS 0.000082681 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 = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051065570 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 9.03477 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.543401 -1.209738 -0.287111 2 6 0 -1.447995 -1.369707 0.480217 3 6 0 -0.659493 -0.223607 0.964185 4 6 0 -2.295641 1.214646 -0.313285 5 6 0 -2.992760 0.121471 -0.677891 6 1 0 -3.127379 -2.058399 -0.641307 7 1 0 -1.100436 -2.359124 0.777944 8 1 0 -2.615944 2.217116 -0.598274 9 1 0 -3.903333 0.188216 -1.270787 10 6 0 -1.053311 1.123545 0.472487 11 6 0 -0.314053 2.222617 0.697564 12 1 0 0.628509 2.216932 1.229300 13 6 0 0.366849 -0.417336 1.811920 14 1 0 0.650509 -1.389830 2.185225 15 1 0 0.955890 0.385364 2.231662 16 1 0 -0.586463 3.205620 0.340869 17 16 0 2.271966 -0.399546 -0.434054 18 8 0 2.362506 1.005327 -0.485559 19 8 0 1.876844 -1.455039 -1.276711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467246 1.472924 0.000000 4 C 2.437151 2.833201 2.525368 0.000000 5 C 1.458338 2.439492 2.873957 1.346827 0.000000 6 H 1.089363 2.133645 3.469082 3.392964 2.184329 7 H 2.130159 1.090131 2.188504 3.923153 3.442920 8 H 3.441716 3.923333 3.496585 1.090302 2.130741 9 H 2.184333 3.394381 3.960706 2.134254 1.088634 10 C 2.870813 2.524310 1.487171 1.472794 2.467587 11 C 4.209589 3.773308 2.484840 2.442235 3.671806 12 H 4.909438 4.211528 2.772267 3.454678 4.598035 13 C 3.674695 2.444198 1.345200 3.777395 4.216212 14 H 4.043011 2.703919 2.137082 4.658932 4.873897 15 H 4.597130 3.453476 2.141683 4.211522 4.911922 16 H 4.870252 4.657819 3.486181 2.704291 4.042291 17 S 4.885260 3.951609 3.252611 4.845950 5.296061 18 O 5.386447 4.592758 3.569946 4.666029 5.431120 19 O 4.536303 3.761467 3.601534 5.046290 5.153350 6 7 8 9 10 6 H 0.000000 7 H 2.492631 0.000000 8 H 4.306210 5.013254 0.000000 9 H 2.458786 4.306097 2.495211 0.000000 10 C 3.958164 3.496357 2.187293 3.469362 0.000000 11 C 5.294759 4.649431 2.641577 4.571227 1.343548 12 H 5.990352 4.912561 3.723776 5.559111 2.144010 13 C 4.573953 2.644348 4.652572 5.301342 2.487016 14 H 4.765366 2.446586 5.606036 5.930575 3.486191 15 H 5.558688 3.724780 4.911400 5.993168 2.770648 16 H 5.927126 5.605496 2.444980 4.764850 2.137828 17 S 5.652227 4.084358 5.546671 6.259385 3.768168 18 O 6.288840 4.990785 5.125046 6.367494 3.549596 19 O 5.080357 3.728696 5.842101 6.009223 4.277219 11 12 13 14 15 11 C 0.000000 12 H 1.082220 0.000000 13 C 2.945296 2.710586 0.000000 14 H 4.024089 3.731354 1.079613 0.000000 15 H 2.709559 2.113420 1.080500 1.801868 0.000000 16 H 1.080617 1.800825 4.024749 5.103911 3.729315 17 S 3.852764 3.509081 2.945197 3.235801 3.074765 18 O 3.169470 2.723136 3.359319 3.975022 3.121892 19 O 4.714122 4.617553 3.591177 3.673303 4.067422 16 17 18 19 16 H 0.000000 17 S 4.665656 0.000000 18 O 3.771033 1.408729 0.000000 19 O 5.514181 1.407216 2.629675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5115006 0.6676508 0.5774307 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9388482417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129780674349E-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=6.31D-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=4.63D-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=9.22D-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 -0.000032124 0.000023035 -0.000002762 2 6 0.000004461 0.000014038 -0.000098033 3 6 -0.000038181 0.000027741 -0.000042659 4 6 -0.000155266 0.000017123 0.000140848 5 6 -0.000146787 -0.000031719 0.000138257 6 1 0.000000659 0.000006466 -0.000002922 7 1 0.000000166 0.000024389 -0.000023321 8 1 -0.000008974 -0.000020999 0.000029396 9 1 -0.000000575 -0.000009543 0.000032067 10 6 -0.000086076 0.000059249 -0.000030265 11 6 -0.000050570 -0.000010342 -0.000144544 12 1 -0.000025521 -0.000002395 -0.000038133 13 6 -0.000061005 0.000062378 -0.000013707 14 1 -0.000002474 0.000007370 -0.000002054 15 1 -0.000012135 0.000002914 -0.000000101 16 1 -0.000004192 -0.000002439 -0.000008124 17 16 0.000278268 -0.000117862 0.000000868 18 8 0.000248499 -0.000105051 0.000142873 19 8 0.000091827 0.000055646 -0.000077684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278268 RMS 0.000078667 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 = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058093172 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 9.30040 # 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 -2.546539 -1.209966 -0.287403 2 6 0 -1.446571 -1.368913 0.473577 3 6 0 -0.662109 -0.221419 0.960883 4 6 0 -2.309000 1.215576 -0.303616 5 6 0 -3.004644 0.121331 -0.667832 6 1 0 -3.127982 -2.059420 -0.643822 7 1 0 -1.092471 -2.358203 0.763858 8 1 0 -2.635569 2.218150 -0.580909 9 1 0 -3.920389 0.187175 -1.252806 10 6 0 -1.059326 1.125272 0.470609 11 6 0 -0.316575 2.223847 0.686085 12 1 0 0.631805 2.217867 1.207538 13 6 0 0.362555 -0.413115 1.810970 14 1 0 0.648363 -1.385162 2.183723 15 1 0 0.948172 0.390911 2.232957 16 1 0 -0.591710 3.206604 0.330868 17 16 0 2.279877 -0.403136 -0.433526 18 8 0 2.376183 1.001545 -0.477082 19 8 0 1.881761 -1.452881 -1.281798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.467087 1.472953 0.000000 4 C 2.437199 2.833266 2.525106 0.000000 5 C 1.458402 2.439515 2.873614 1.346828 0.000000 6 H 1.089349 2.133664 3.468984 3.392944 2.184368 7 H 2.130237 1.090111 2.188578 3.923179 3.442997 8 H 3.441810 3.923351 3.496165 1.090273 2.130827 9 H 2.184369 3.394345 3.960272 2.134278 1.088632 10 C 2.870491 2.524069 1.487187 1.472842 2.467429 11 C 4.208502 3.772264 2.484801 2.442514 3.671427 12 H 4.907826 4.209910 2.772214 3.454925 4.597416 13 C 3.674366 2.444404 1.345114 3.776415 4.215225 14 H 4.042840 2.704369 2.137048 4.657971 4.872920 15 H 4.596523 3.453578 2.141524 4.209922 4.910397 16 H 4.869261 4.656878 3.486146 2.704782 4.042098 17 S 4.895571 3.954994 3.260779 4.867740 5.315649 18 O 5.399995 4.597420 3.576954 4.693276 5.455681 19 O 4.545071 3.763799 3.607962 5.063593 5.170304 6 7 8 9 10 6 H 0.000000 7 H 2.492817 0.000000 8 H 4.306278 5.013238 0.000000 9 H 2.458853 4.306158 2.495409 0.000000 10 C 3.957720 3.495953 2.187377 3.469274 0.000000 11 C 5.293301 4.647928 2.642544 4.571083 1.343494 12 H 5.988214 4.910233 3.724819 5.558729 2.144004 13 C 4.573857 2.645168 4.651171 5.300064 2.486955 14 H 4.765545 2.448128 5.604576 5.929205 3.486150 15 H 5.558328 3.725601 4.909160 5.991238 2.770416 16 H 5.925681 5.604044 2.446577 4.764984 2.137788 17 S 5.659720 4.077836 5.572654 6.281956 3.782032 18 O 6.300248 4.985919 5.158349 6.396230 3.565970 19 O 5.086494 3.721608 5.862933 6.029557 4.285766 11 12 13 14 15 11 C 0.000000 12 H 1.082300 0.000000 13 C 2.946210 2.712690 0.000000 14 H 4.024795 3.732965 1.079587 0.000000 15 H 2.711466 2.118806 1.080499 1.801873 0.000000 16 H 1.080597 1.800872 4.025380 5.104426 3.730590 17 S 3.859550 3.504125 2.951945 3.236697 3.084490 18 O 3.177723 2.712976 3.360228 3.970090 3.123523 19 O 4.714188 4.607990 3.599210 3.679089 4.077335 16 17 18 19 16 H 0.000000 17 S 4.675524 0.000000 18 O 3.784634 1.408652 0.000000 19 O 5.516298 1.407134 2.629872 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158035 0.6642453 0.5743235 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7667901150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.chk" B after Tr= -0.000439 0.000133 -0.000153 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130186408160E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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=1.90D-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 -0.000034644 0.000024852 0.000002662 2 6 -0.000002475 0.000011909 -0.000098563 3 6 -0.000034510 0.000023447 -0.000045476 4 6 -0.000141265 0.000018031 0.000140745 5 6 -0.000143971 -0.000030359 0.000140082 6 1 -0.000000416 0.000006204 -0.000002350 7 1 -0.000001241 0.000024308 -0.000023266 8 1 -0.000006699 -0.000020981 0.000029375 9 1 0.000001778 -0.000009419 0.000033587 10 6 -0.000073875 0.000062817 -0.000036418 11 6 -0.000038716 -0.000026326 -0.000157315 12 1 -0.000028261 -0.000004525 -0.000041137 13 6 -0.000056712 0.000053766 -0.000018052 14 1 -0.000002452 0.000006293 -0.000002245 15 1 -0.000011227 0.000002313 -0.000000667 16 1 -0.000002624 -0.000003100 -0.000009496 17 16 0.000264089 -0.000105188 0.000010739 18 8 0.000220757 -0.000095141 0.000149482 19 8 0.000092462 0.000061099 -0.000071687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264089 RMS 0.000075624 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064811207 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 9.56605 # 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 -2.550118 -1.210051 -0.287395 2 6 0 -1.445414 -1.368224 0.466850 3 6 0 -0.664548 -0.219563 0.957259 4 6 0 -2.322019 1.216491 -0.293814 5 6 0 -3.016660 0.121360 -0.657288 6 1 0 -3.129402 -2.060106 -0.645848 7 1 0 -1.084978 -2.357393 0.749555 8 1 0 -2.654584 2.219194 -0.563278 9 1 0 -3.937736 0.186469 -1.233906 10 6 0 -1.064794 1.126701 0.468238 11 6 0 -0.318036 2.224477 0.673335 12 1 0 0.636346 2.217893 1.183908 13 6 0 0.358452 -0.409422 1.809625 14 1 0 0.646163 -1.381059 2.181913 15 1 0 0.940827 0.395812 2.233791 16 1 0 -0.595594 3.207004 0.319432 17 16 0 2.287647 -0.406421 -0.432700 18 8 0 2.388721 0.998096 -0.467953 19 8 0 1.886864 -1.450360 -1.286733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466903 1.472982 0.000000 4 C 2.437248 2.833337 2.524806 0.000000 5 C 1.458471 2.439541 2.873225 1.346830 0.000000 6 H 1.089335 2.133685 3.468870 3.392917 2.184408 7 H 2.130327 1.090087 2.188657 3.923205 3.443082 8 H 3.441911 3.923369 3.495685 1.090240 2.130926 9 H 2.184407 3.394306 3.959777 2.134306 1.088627 10 C 2.870119 2.523792 1.487201 1.472888 2.467245 11 C 4.207277 3.771090 2.484756 2.442818 3.670998 12 H 4.906026 4.208103 2.772163 3.455198 4.596728 13 C 3.674001 2.444643 1.345029 3.775311 4.214115 14 H 4.042640 2.704866 2.137010 4.656887 4.871816 15 H 4.595854 3.453701 2.141366 4.208143 4.908703 16 H 4.868140 4.655818 3.486107 2.705320 4.041874 17 S 4.906211 3.958535 3.268388 4.888983 5.335229 18 O 5.413008 4.601513 3.582789 4.719014 5.479294 19 O 4.554474 3.766414 3.613871 5.080618 5.187586 6 7 8 9 10 6 H 0.000000 7 H 2.493029 0.000000 8 H 4.306354 5.013216 0.000000 9 H 2.458926 4.306225 2.495635 0.000000 10 C 3.957213 3.495491 2.187464 3.469168 0.000000 11 C 5.291661 4.646239 2.643614 4.570916 1.343437 12 H 5.985829 4.907633 3.725974 5.558303 2.144006 13 C 4.573754 2.646097 4.649589 5.298622 2.486890 14 H 4.765735 2.449842 5.602930 5.927655 3.486103 15 H 5.557933 3.726523 4.906659 5.989084 2.770179 16 H 5.924053 5.602411 2.448344 4.765124 2.137745 17 S 5.667850 4.071685 5.597907 6.304668 3.794867 18 O 6.311413 4.980785 5.189903 6.424133 3.580469 19 O 5.093667 3.714972 5.883346 6.050451 4.293419 11 12 13 14 15 11 C 0.000000 12 H 1.082392 0.000000 13 C 2.947239 2.715057 0.000000 14 H 4.025590 3.734778 1.079562 0.000000 15 H 2.713628 2.124840 1.080499 1.801884 0.000000 16 H 1.080576 1.800926 4.026092 5.105009 3.732045 17 S 3.864521 3.496747 2.958011 3.237374 3.093166 18 O 3.183250 2.699512 3.360129 3.964679 3.123870 19 O 4.712523 4.596078 3.606526 3.684515 4.086248 16 17 18 19 16 H 0.000000 17 S 4.683548 0.000000 18 O 3.795443 1.408591 0.000000 19 O 5.516648 1.407057 2.630057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206451 0.6609823 0.5713565 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6132967233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Endo IRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130580094939E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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=1.74D-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 -0.000037108 0.000026082 0.000008095 2 6 -0.000009384 0.000009982 -0.000098854 3 6 -0.000031405 0.000019750 -0.000048247 4 6 -0.000128394 0.000018772 0.000140447 5 6 -0.000141434 -0.000028390 0.000141816 6 1 -0.000001396 0.000005848 -0.000001752 7 1 -0.000002487 0.000023857 -0.000023068 8 1 -0.000004723 -0.000020611 0.000029169 9 1 0.000003944 -0.000009154 0.000034897 10 6 -0.000062561 0.000066521 -0.000042036 11 6 -0.000029135 -0.000041434 -0.000168799 12 1 -0.000030877 -0.000006518 -0.000043626 13 6 -0.000052504 0.000045852 -0.000022406 14 1 -0.000002425 0.000005301 -0.000002450 15 1 -0.000010271 0.000001877 -0.000001198 16 1 -0.000001326 -0.000003755 -0.000010751 17 16 0.000252098 -0.000093596 0.000019662 18 8 0.000195977 -0.000086407 0.000155667 19 8 0.000093411 0.000066023 -0.000066563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252098 RMS 0.000073396 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 = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070741836 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 9.83170 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 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 -0.00765 -9.83170 2 -0.00761 -9.56605 3 -0.00757 -9.30040 4 -0.00753 -9.03477 5 -0.00748 -8.76912 6 -0.00744 -8.50347 7 -0.00739 -8.23781 8 -0.00733 -7.97213 9 -0.00727 -7.70644 10 -0.00721 -7.44073 11 -0.00714 -7.17501 12 -0.00706 -6.90928 13 -0.00698 -6.64354 14 -0.00689 -6.37780 15 -0.00678 -6.11205 16 -0.00667 -5.84630 17 -0.00655 -5.58056 18 -0.00642 -5.31481 19 -0.00627 -5.04906 20 -0.00611 -4.78331 21 -0.00593 -4.51757 22 -0.00574 -4.25182 23 -0.00552 -3.98607 24 -0.00529 -3.72033 25 -0.00503 -3.45458 26 -0.00474 -3.18883 27 -0.00442 -2.92308 28 -0.00407 -2.65733 29 -0.00368 -2.39159 30 -0.00327 -2.12584 31 -0.00282 -1.86009 32 -0.00234 -1.59435 33 -0.00185 -1.32860 34 -0.00135 -1.06286 35 -0.00087 -0.79712 36 -0.00044 -0.53140 37 -0.00013 -0.26570 38 0.00000 0.00000 39 -0.00018 0.26572 40 -0.00081 0.53137 41 -0.00207 0.79707 42 -0.00417 1.06279 43 -0.00723 1.32853 44 -0.01128 1.59428 45 -0.01624 1.86004 46 -0.02188 2.12580 47 -0.02795 2.39156 48 -0.03415 2.65731 49 -0.04018 2.92305 50 -0.04574 3.18875 51 -0.05056 3.45431 52 -0.05446 3.71950 53 -0.05742 3.98405 54 -0.05964 4.24840 55 -0.06132 4.51292 56 -0.06263 4.77748 57 -0.06370 5.04244 58 -0.06462 5.30776 59 -0.06542 5.57325 60 -0.06613 5.83881 61 -0.06677 6.10439 62 -0.06733 6.36998 63 -0.06783 6.63559 64 -0.06829 6.90122 65 -0.06870 7.16688 66 -0.06907 7.43256 67 -0.06941 7.69826 68 -0.06971 7.96398 69 -0.06999 8.22972 70 -0.07024 8.49546 71 -0.07047 8.76122 72 -0.07067 9.02698 73 -0.07085 9.29275 74 -0.07101 9.55852 75 -0.07115 9.82429 76 -0.07127 10.09007 77 -0.07138 10.35584 78 -0.07147 10.62160 79 -0.07155 10.88736 80 -0.07161 11.15312 81 -0.07167 11.41887 82 -0.07172 11.68462 83 -0.07176 11.95038 84 -0.07180 12.21614 -------------------------------------------------------------------------- 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 -2.550118 -1.210051 -0.287395 2 6 0 -1.445414 -1.368224 0.466850 3 6 0 -0.664548 -0.219563 0.957259 4 6 0 -2.322019 1.216491 -0.293814 5 6 0 -3.016660 0.121360 -0.657288 6 1 0 -3.129402 -2.060106 -0.645848 7 1 0 -1.084978 -2.357393 0.749555 8 1 0 -2.654584 2.219194 -0.563278 9 1 0 -3.937736 0.186469 -1.233906 10 6 0 -1.064794 1.126701 0.468238 11 6 0 -0.318036 2.224477 0.673335 12 1 0 0.636346 2.217893 1.183908 13 6 0 0.358452 -0.409422 1.809625 14 1 0 0.646163 -1.381059 2.181913 15 1 0 0.940827 0.395812 2.233791 16 1 0 -0.595594 3.207004 0.319432 17 16 0 2.287647 -0.406421 -0.432700 18 8 0 2.388721 0.998096 -0.467953 19 8 0 1.886864 -1.450360 -1.286733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466903 1.472982 0.000000 4 C 2.437248 2.833337 2.524806 0.000000 5 C 1.458471 2.439541 2.873225 1.346830 0.000000 6 H 1.089335 2.133685 3.468870 3.392917 2.184408 7 H 2.130327 1.090087 2.188657 3.923205 3.443082 8 H 3.441911 3.923369 3.495685 1.090240 2.130926 9 H 2.184407 3.394306 3.959777 2.134306 1.088627 10 C 2.870119 2.523792 1.487201 1.472888 2.467245 11 C 4.207277 3.771090 2.484756 2.442818 3.670998 12 H 4.906026 4.208103 2.772163 3.455198 4.596728 13 C 3.674001 2.444643 1.345029 3.775311 4.214115 14 H 4.042640 2.704866 2.137010 4.656887 4.871816 15 H 4.595854 3.453701 2.141366 4.208143 4.908703 16 H 4.868140 4.655818 3.486107 2.705320 4.041874 17 S 4.906211 3.958535 3.268388 4.888983 5.335229 18 O 5.413008 4.601513 3.582789 4.719014 5.479294 19 O 4.554474 3.766414 3.613871 5.080618 5.187586 6 7 8 9 10 6 H 0.000000 7 H 2.493029 0.000000 8 H 4.306354 5.013216 0.000000 9 H 2.458926 4.306225 2.495635 0.000000 10 C 3.957213 3.495491 2.187464 3.469168 0.000000 11 C 5.291661 4.646239 2.643614 4.570916 1.343437 12 H 5.985829 4.907633 3.725974 5.558303 2.144006 13 C 4.573754 2.646097 4.649589 5.298622 2.486890 14 H 4.765735 2.449842 5.602930 5.927655 3.486103 15 H 5.557933 3.726523 4.906659 5.989084 2.770179 16 H 5.924053 5.602411 2.448344 4.765124 2.137745 17 S 5.667850 4.071685 5.597907 6.304668 3.794867 18 O 6.311413 4.980785 5.189903 6.424133 3.580469 19 O 5.093667 3.714972 5.883346 6.050451 4.293419 11 12 13 14 15 11 C 0.000000 12 H 1.082392 0.000000 13 C 2.947239 2.715057 0.000000 14 H 4.025590 3.734778 1.079562 0.000000 15 H 2.713628 2.124840 1.080499 1.801884 0.000000 16 H 1.080576 1.800926 4.026092 5.105009 3.732045 17 S 3.864521 3.496747 2.958011 3.237374 3.093166 18 O 3.183250 2.699512 3.360129 3.964679 3.123870 19 O 4.712523 4.596078 3.606526 3.684515 4.086248 16 17 18 19 16 H 0.000000 17 S 4.683548 0.000000 18 O 3.795443 1.408591 0.000000 19 O 5.516648 1.407057 2.630057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206451 0.6609823 0.5713565 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18658 -1.11843 -1.09018 -1.01278 -0.99031 Alpha occ. eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60558 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54124 -0.52735 -0.52364 -0.50841 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43998 -0.42682 Alpha occ. eigenvalues -- -0.40058 -0.39697 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03972 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19573 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22045 0.22288 0.22488 Alpha virt. eigenvalues -- 0.22668 0.22791 0.23884 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110233 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194933 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.901484 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148145 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.155991 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853629 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843952 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849569 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850885 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.984099 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.317290 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834801 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 4.428340 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839112 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834479 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843924 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.855093 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.582265 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.571775 Mulliken charges: 1 1 C -0.110233 2 C -0.194933 3 C 0.098516 4 C -0.148145 5 C -0.155991 6 H 0.146371 7 H 0.156048 8 H 0.150431 9 H 0.149115 10 C 0.015901 11 C -0.317290 12 H 0.165199 13 C -0.428340 14 H 0.160888 15 H 0.165521 16 H 0.156076 17 S 1.144907 18 O -0.582265 19 O -0.571775 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036138 2 C -0.038884 3 C 0.098516 4 C 0.002286 5 C -0.006876 10 C 0.015901 11 C 0.003985 13 C -0.101931 17 S 1.144907 18 O -0.582265 19 O -0.571775 APT charges: 1 1 C -0.110233 2 C -0.194933 3 C 0.098516 4 C -0.148145 5 C -0.155991 6 H 0.146371 7 H 0.156048 8 H 0.150431 9 H 0.149115 10 C 0.015901 11 C -0.317290 12 H 0.165199 13 C -0.428340 14 H 0.160888 15 H 0.165521 16 H 0.156076 17 S 1.144907 18 O -0.582265 19 O -0.571775 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.036138 2 C -0.038884 3 C 0.098516 4 C 0.002286 5 C -0.006876 10 C 0.015901 11 C 0.003985 13 C -0.101931 17 S 1.144907 18 O -0.582265 19 O -0.571775 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.2630 Z= 1.4870 Tot= 1.5155 N-N= 3.286132967233D+02 E-N=-5.858668640267D+02 KE=-3.419246159556D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.543 17.861 120.047 34.990 10.024 44.918 This type of calculation cannot be archived. BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 6 minutes 53.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 17 10:41:29 2016.