Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8808. 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 23-Jan-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=H:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall,phase=(15,16)) pm6 geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1,101=15,102=16/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1,101=15,102=16/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1,101=15,102=16/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.5796 0.97015 0. C -0.73697 1.99487 0.26848 C 0.43624 1.81993 1.11912 C 0.70947 0.48621 1.64748 C -0.22857 -0.58067 1.30814 C -1.31639 -0.34983 0.53566 H -2.4627 1.10019 -0.62176 H -0.9112 2.99302 -0.13432 H -0.01544 -1.57258 1.70555 H -2.02032 -1.1452 0.29027 C 1.87749 0.20103 2.31308 C 1.32817 2.84334 1.29141 H 2.08565 2.86339 2.06733 H 2.10921 -0.8054 2.63811 S 3.26459 0.54185 0.47749 O 2.96625 1.95364 0.31744 O 3.01634 -0.56088 -0.39168 H 2.44407 0.9512 2.85224 H 1.25656 3.77116 0.73688 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.579602 0.970149 0.000000 2 6 0 -0.736967 1.994870 0.268484 3 6 0 0.436242 1.819925 1.119115 4 6 0 0.709471 0.486214 1.647483 5 6 0 -0.228566 -0.580675 1.308139 6 6 0 -1.316394 -0.349832 0.535664 7 1 0 -2.462697 1.100190 -0.621756 8 1 0 -0.911200 2.993020 -0.134317 9 1 0 -0.015436 -1.572578 1.705545 10 1 0 -2.020323 -1.145201 0.290267 11 6 0 1.877490 0.201031 2.313081 12 6 0 1.328169 2.843340 1.291414 13 1 0 2.085647 2.863391 2.067335 14 1 0 2.109210 -0.805405 2.638105 15 16 0 3.264588 0.541852 0.477494 16 8 0 2.966246 1.953643 0.317438 17 8 0 3.016338 -0.560878 -0.391683 18 1 0 2.444069 0.951201 2.852237 19 1 0 1.256561 3.771162 0.736883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353577 0.000000 3 C 2.457268 1.459657 0.000000 4 C 2.861512 2.503970 1.460346 0.000000 5 C 2.437536 2.823612 2.498115 1.460589 0.000000 6 C 1.448642 2.429969 2.849560 2.457487 1.354022 7 H 1.087818 2.138019 3.457238 3.948299 3.397226 8 H 2.134668 1.090371 2.182394 3.476415 3.913817 9 H 3.438162 3.913111 3.472318 2.183457 1.089600 10 H 2.180182 3.392274 3.938740 3.457647 2.136620 11 C 4.230056 3.772747 2.474584 1.374270 2.460984 12 C 3.692117 2.455824 1.368429 2.462847 3.761327 13 H 4.614357 3.457939 2.169903 2.778688 4.218240 14 H 4.870269 4.642991 3.463887 2.146830 2.698983 15 S 4.886473 4.262322 3.169336 2.810799 3.761936 16 O 4.661841 3.703766 2.657346 3.002566 4.196556 17 O 4.860054 4.588569 3.821993 3.252112 3.663221 18 H 4.932093 4.228950 2.791015 2.162516 3.445847 19 H 4.053701 2.710861 2.150895 3.452446 4.633619 6 7 8 9 10 6 C 0.000000 7 H 2.180870 0.000000 8 H 3.433324 2.495505 0.000000 9 H 2.134531 4.306867 5.003216 0.000000 10 H 1.090114 2.463587 4.305264 2.491031 0.000000 11 C 3.696425 5.315917 4.643463 2.664199 4.593154 12 C 4.214406 4.590148 2.658926 4.634340 5.303127 13 H 4.923891 5.570235 3.720909 4.921713 6.007143 14 H 4.045067 5.929614 5.589028 2.443838 4.762441 15 S 4.667320 5.858488 4.880547 4.091147 5.550809 16 O 4.867713 5.575293 4.039675 4.821981 5.871068 17 O 4.435885 5.729913 5.303016 3.822768 5.116096 18 H 4.604376 6.013915 4.934203 3.705877 5.557822 19 H 4.862425 4.776282 2.462455 5.577799 5.925205 11 12 13 14 15 11 C 0.000000 12 C 2.885715 0.000000 13 H 2.681768 1.084541 0.000000 14 H 1.082704 3.966981 3.713004 0.000000 15 S 2.325850 3.115932 3.050744 2.796112 0.000000 16 O 2.870475 2.103209 2.159916 3.705719 1.451819 17 O 3.032034 4.155891 4.317241 3.172111 1.425872 18 H 1.083723 2.694734 2.097858 1.801013 2.545628 19 H 3.951682 1.083276 1.811501 5.028580 3.811548 16 17 18 19 16 O 0.000000 17 O 2.613078 0.000000 18 H 2.775386 3.624485 0.000000 19 H 2.530283 4.810098 3.719822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575129 0.8107621 0.6888570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0617827849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540824592406E-02 A.U. after 22 cycles NFock= 21 Conv=0.96D-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=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.79D-06 Max=9.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01591 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74638 -0.71336 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59128 -0.56409 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47867 -0.45412 -0.43960 -0.43349 -0.42442 Alpha occ. eigenvalues -- -0.39987 -0.37829 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03548 -0.00813 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22675 0.23312 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209030 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079308 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141816 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808480 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058311 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.846397 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856476 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838213 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857450 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529580 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.101591 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848858 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826405 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808471 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645453 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621906 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826674 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852583 Mulliken charges: 1 1 C -0.209030 2 C -0.079308 3 C -0.141816 4 C 0.191520 5 C -0.243000 6 C -0.058311 7 H 0.153603 8 H 0.143524 9 H 0.161787 10 H 0.142550 11 C -0.529580 12 C -0.101591 13 H 0.151142 14 H 0.173595 15 S 1.191529 16 O -0.645453 17 O -0.621906 18 H 0.173326 19 H 0.147417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055427 2 C 0.064216 3 C -0.141816 4 C 0.191520 5 C -0.081213 6 C 0.084240 11 C -0.182659 12 C 0.196968 15 S 1.191529 16 O -0.645453 17 O -0.621906 APT charges: 1 1 C -0.209030 2 C -0.079308 3 C -0.141816 4 C 0.191520 5 C -0.243000 6 C -0.058311 7 H 0.153603 8 H 0.143524 9 H 0.161787 10 H 0.142550 11 C -0.529580 12 C -0.101591 13 H 0.151142 14 H 0.173595 15 S 1.191529 16 O -0.645453 17 O -0.621906 18 H 0.173326 19 H 0.147417 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055427 2 C 0.064216 3 C -0.141816 4 C 0.191520 5 C -0.081213 6 C 0.084240 11 C -0.182659 12 C 0.196968 15 S 1.191529 16 O -0.645453 17 O -0.621906 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4344 Y= 1.3974 Z= 2.4961 Tot= 2.8935 N-N= 3.410617827849D+02 E-N=-6.107036831475D+02 KE=-3.438850303975D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.470 5.274 124.275 19.030 1.578 50.899 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000534 0.000001364 0.000000354 2 6 -0.000001652 -0.000000477 -0.000002221 3 6 0.000003531 0.000003940 0.000009001 4 6 -0.000001538 -0.000002036 -0.000004602 5 6 -0.000000976 0.000000794 -0.000000914 6 6 0.000001253 -0.000001430 -0.000000502 7 1 -0.000000028 -0.000000040 -0.000000231 8 1 -0.000000182 0.000000492 0.000000388 9 1 -0.000000718 -0.000000199 0.000001743 10 1 -0.000000051 0.000000303 0.000000245 11 6 -0.000003651 -0.000002470 0.000007646 12 6 -0.000015358 0.000005063 0.000008888 13 1 0.000000918 0.000001160 -0.000003027 14 1 -0.000000037 -0.000002173 -0.000000184 15 16 0.000007530 0.000008165 -0.000013144 16 8 0.000005738 -0.000008184 0.000003911 17 8 0.000000077 -0.000001329 -0.000001858 18 1 -0.000000433 0.000001648 0.000002212 19 1 0.000005046 -0.000004591 -0.000007706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015358 RMS 0.000004437 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 15 16 0 0 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 -2.819974 0.157940 -0.745784 2 6 0 -1.974861 1.182563 -0.477616 3 6 0 -0.802642 1.003954 0.369913 4 6 0 -0.531026 -0.325640 0.897300 5 6 0 -1.468474 -1.391659 0.562174 6 6 0 -2.557464 -1.160589 -0.210900 7 1 0 -3.703370 0.290083 -1.366550 8 1 0 -2.149131 2.180795 -0.880032 9 1 0 -1.256041 -2.383585 0.959685 10 1 0 -3.261123 -1.956578 -0.455282 11 6 0 0.648431 -0.611399 1.552462 12 6 0 0.104510 2.022405 0.532860 13 1 0 0.842504 2.051453 1.328139 14 1 0 0.876738 -1.618629 1.878212 15 16 0 2.019371 -0.269456 -0.262529 16 8 0 1.709803 1.146782 -0.421712 17 8 0 1.773922 -1.370273 -1.137569 18 1 0 1.201855 0.136977 2.108403 19 1 0 0.039202 2.945508 -0.031031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354984 0.000000 3 C 2.455636 1.457500 0.000000 4 C 2.858821 2.499946 1.455930 0.000000 5 C 2.436918 2.822094 2.493844 1.458600 0.000000 6 C 1.446904 2.429181 2.846399 2.455951 1.355337 7 H 1.087751 2.138800 3.455306 3.945618 3.397499 8 H 2.135414 1.090310 2.181823 3.472663 3.912248 9 H 3.437129 3.911514 3.468259 2.182813 1.089522 10 H 2.179493 3.392517 3.935711 3.455845 2.137274 11 C 4.231271 3.771098 2.472529 1.379135 2.463891 12 C 3.696453 2.459712 1.373579 2.459682 3.759118 13 H 4.615224 3.457350 2.173007 2.778989 4.216912 14 H 4.869008 4.639852 3.460235 2.148443 2.698794 15 S 4.882158 4.255410 3.159955 2.802300 3.755601 16 O 4.647764 3.685262 2.638077 2.988166 4.184873 17 O 4.857243 4.583218 3.814202 3.247266 3.660972 18 H 4.931727 4.227561 2.791416 2.164177 3.443574 19 H 4.056636 2.713645 2.153855 3.447806 4.629903 6 7 8 9 10 6 C 0.000000 7 H 2.180156 0.000000 8 H 3.432101 2.495426 0.000000 9 H 2.135343 4.306889 5.001572 0.000000 10 H 1.090164 2.464443 4.305205 2.490947 0.000000 11 C 3.699840 5.317093 4.641091 2.668153 4.596211 12 C 4.215534 4.594415 2.664629 4.630985 5.304358 13 H 4.923986 5.570345 3.720568 4.920286 6.007051 14 H 4.045731 5.928665 5.585644 2.444913 4.762489 15 S 4.663068 5.855059 4.874571 4.085545 5.546814 16 O 4.855715 5.561393 4.021269 4.813313 5.860211 17 O 4.434364 5.727997 5.297806 3.821773 5.114777 18 H 4.603837 6.013316 4.933258 3.703247 5.556404 19 H 4.861590 4.779304 2.468682 5.573006 5.924743 11 12 13 14 15 11 C 0.000000 12 C 2.876171 0.000000 13 H 2.679323 1.085333 0.000000 14 H 1.082935 3.957706 3.711234 0.000000 15 S 2.300130 3.090625 3.049895 2.776446 0.000000 16 O 2.848697 2.062738 2.152351 3.692038 1.458390 17 O 3.013120 4.133707 4.319198 3.156193 1.427494 18 H 1.084165 2.690974 2.098372 1.800233 2.540638 19 H 3.940837 1.083677 1.814378 5.017770 3.782942 16 17 18 19 16 O 0.000000 17 O 2.617658 0.000000 18 H 2.771137 3.624279 0.000000 19 H 2.485750 4.781176 3.717093 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663261 0.8141264 0.6909605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4275363479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -2.344254 -1.534538 -1.411363 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) = -0.557801268900E-02 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-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=5.95D-09 Max=4.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025514 -0.000188677 0.000126395 2 6 0.000405588 0.000042881 0.000196328 3 6 -0.000155147 -0.000767745 -0.000276393 4 6 -0.000352241 0.000144892 -0.000566915 5 6 0.000199607 0.000173062 0.000188582 6 6 -0.000146009 0.000233946 -0.000061997 7 1 0.000003249 0.000014366 0.000013552 8 1 0.000022781 -0.000003260 0.000007586 9 1 0.000001255 0.000008028 0.000006739 10 1 0.000001550 0.000005845 0.000007867 11 6 0.001592271 0.000010623 -0.001407312 12 6 0.002387093 -0.000862923 -0.001270212 13 1 -0.000186328 0.000064868 0.000003789 14 1 0.000040501 -0.000010695 -0.000072871 15 16 -0.001191542 -0.000217671 0.001924691 16 8 -0.002400952 0.001264897 0.001138990 17 8 -0.000260650 0.000299636 0.000122542 18 1 -0.000097397 -0.000087483 0.000045413 19 1 0.000161884 -0.000124592 -0.000126777 ------------------------------------------------------------------- Cartesian Forces: Max 0.002400952 RMS 0.000704638 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 = 0.000003048 at pt 43 Maximum DWI gradient std dev = 0.072230141 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 0.26564 # 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 -2.819930 0.157318 -0.744804 2 6 0 -1.972380 1.182367 -0.476350 3 6 0 -0.801833 0.999549 0.367775 4 6 0 -0.531855 -0.325065 0.893763 5 6 0 -1.467731 -1.390376 0.563219 6 6 0 -2.558116 -1.159231 -0.210954 7 1 0 -3.703205 0.291746 -1.365131 8 1 0 -2.146890 2.180506 -0.878678 9 1 0 -1.255860 -2.382433 0.960444 10 1 0 -3.260969 -1.956257 -0.454507 11 6 0 0.660118 -0.611210 1.539084 12 6 0 0.122484 2.013271 0.521086 13 1 0 0.837467 2.053527 1.337412 14 1 0 0.882899 -1.619065 1.867586 15 16 0 2.015292 -0.269273 -0.256157 16 8 0 1.694168 1.153390 -0.413801 17 8 0 1.772188 -1.368366 -1.136850 18 1 0 1.198082 0.134733 2.113658 19 1 0 0.060058 2.932700 -0.049879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356883 0.000000 3 C 2.453548 1.454699 0.000000 4 C 2.855325 2.494930 1.450570 0.000000 5 C 2.436128 2.820351 2.488646 1.456026 0.000000 6 C 1.444591 2.428292 2.842497 2.453970 1.357096 7 H 1.087682 2.139835 3.452812 3.942147 3.397853 8 H 2.136398 1.090231 2.181165 3.468108 3.910437 9 H 3.435770 3.909677 3.463409 2.182061 1.089428 10 H 2.178529 3.392918 3.931957 3.453503 2.138150 11 C 4.232908 3.769475 2.470589 1.385322 2.467216 12 C 3.702004 2.464495 1.380397 2.456596 3.757043 13 H 4.616035 3.455994 2.176780 2.780210 4.215896 14 H 4.867346 4.636234 3.456138 2.150417 2.697987 15 S 4.878537 4.249385 3.152046 2.795243 3.749627 16 O 4.634522 3.667196 2.620028 2.975017 4.174077 17 O 4.854787 4.578678 3.807427 3.243529 3.658934 18 H 4.931098 4.225814 2.792073 2.166157 3.440404 19 H 4.059556 2.715943 2.157397 3.442942 4.625906 6 7 8 9 10 6 C 0.000000 7 H 2.179148 0.000000 8 H 3.430569 2.495229 0.000000 9 H 2.136414 4.306858 4.999671 0.000000 10 H 1.090216 2.465426 4.305102 2.490818 0.000000 11 C 3.704051 5.318683 4.638809 2.672644 4.599835 12 C 4.217377 4.599713 2.671584 4.627643 5.306287 13 H 4.924351 5.570037 3.719350 4.919539 6.007205 14 H 4.046277 5.927394 5.581964 2.445389 4.762085 15 S 4.659413 5.851989 4.869570 4.079950 5.542940 16 O 4.844717 5.547891 4.003099 4.805544 5.850208 17 O 4.433120 5.726082 5.293423 3.820477 5.113108 18 H 4.602954 6.012424 4.932352 3.699710 5.554353 19 H 4.860522 4.781911 2.474535 5.568036 5.924090 11 12 13 14 15 11 C 0.000000 12 C 2.865880 0.000000 13 H 2.678236 1.085914 0.000000 14 H 1.083197 3.947804 3.710940 0.000000 15 S 2.275149 3.065426 3.053217 2.759444 0.000000 16 O 2.827867 2.020792 2.147307 3.680949 1.466951 17 O 2.995097 4.111660 4.324931 3.143297 1.429239 18 H 1.084422 2.687396 2.101040 1.798805 2.539109 19 H 3.929907 1.084088 1.817109 5.007224 3.757409 16 17 18 19 16 O 0.000000 17 O 2.624527 0.000000 18 H 2.769803 3.626941 0.000000 19 H 2.443091 4.755214 3.715455 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6745727 0.8172324 0.6928533 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7606588081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= 0.000220 -0.000119 -0.000110 Rot= 1.000000 0.000022 -0.000001 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) = -0.619926444409E-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=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.09D-05 Max=9.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.29D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.77D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043987 -0.000356757 0.000290542 2 6 0.000830645 0.000042199 0.000466574 3 6 -0.000142293 -0.001569312 -0.000672215 4 6 -0.000604489 0.000239261 -0.001192718 5 6 0.000356166 0.000406998 0.000396755 6 6 -0.000291356 0.000483179 -0.000110858 7 1 0.000005773 0.000036173 0.000029457 8 1 0.000051567 -0.000007608 0.000027338 9 1 0.000005524 0.000023720 0.000013829 10 1 0.000006886 0.000008665 0.000014664 11 6 0.003627812 0.000086403 -0.003601849 12 6 0.005633189 -0.002412750 -0.003243996 13 1 -0.000305964 0.000101539 0.000105234 14 1 0.000120715 -0.000008426 -0.000212931 15 16 -0.002915804 -0.000321318 0.004726841 16 8 -0.005957157 0.002987911 0.002948894 17 8 -0.000641876 0.000668305 0.000278490 18 1 -0.000170237 -0.000135049 0.000109003 19 1 0.000434887 -0.000273133 -0.000373055 ------------------------------------------------------------------- Cartesian Forces: Max 0.005957157 RMS 0.001709328 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 = 0.000004371 at pt 68 Maximum DWI gradient std dev = 0.039914294 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 0.53120 # 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 -2.819996 0.156390 -0.743836 2 6 0 -1.969949 1.182281 -0.474824 3 6 0 -0.801612 0.994833 0.365623 4 6 0 -0.533289 -0.324360 0.890055 5 6 0 -1.466891 -1.389002 0.564383 6 6 0 -2.558915 -1.157773 -0.211190 7 1 0 -3.702917 0.293259 -1.364033 8 1 0 -2.144836 2.180161 -0.877384 9 1 0 -1.255559 -2.381314 0.960974 10 1 0 -3.260634 -1.956094 -0.453990 11 6 0 0.671913 -0.610812 1.526143 12 6 0 0.141098 2.004214 0.509385 13 1 0 0.830738 2.056892 1.347333 14 1 0 0.887903 -1.619188 1.858502 15 16 0 2.011553 -0.269503 -0.250026 16 8 0 1.678674 1.161027 -0.405951 17 8 0 1.770501 -1.366871 -1.136252 18 1 0 1.193121 0.132242 2.120020 19 1 0 0.078790 2.921101 -0.066622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359191 0.000000 3 C 2.451074 1.451379 0.000000 4 C 2.851272 2.489348 1.444747 0.000000 5 C 2.435276 2.818601 2.482895 1.452975 0.000000 6 C 1.441838 2.427392 2.838052 2.451628 1.359227 7 H 1.087624 2.141081 3.449853 3.938135 3.398323 8 H 2.137598 1.090140 2.180441 3.463171 3.908609 9 H 3.434208 3.907823 3.458161 2.181230 1.089325 10 H 2.177328 3.393479 3.927661 3.450714 2.139204 11 C 4.234954 3.768088 2.469044 1.392543 2.470839 12 C 3.708517 2.469972 1.388603 2.453969 3.755338 13 H 4.616574 3.453845 2.180892 2.782091 4.215008 14 H 4.865527 4.632489 3.451993 2.152732 2.696809 15 S 4.875357 4.243886 3.145070 2.789089 3.743810 16 O 4.621850 3.649335 2.602837 2.962901 4.163985 17 O 4.852523 4.574563 3.801188 3.240401 3.656960 18 H 4.930250 4.223838 2.793014 2.168361 3.436546 19 H 4.062661 2.717988 2.161586 3.438442 4.622151 6 7 8 9 10 6 C 0.000000 7 H 2.177907 0.000000 8 H 3.428859 2.494963 0.000000 9 H 2.137699 4.306804 4.997742 0.000000 10 H 1.090265 2.466451 4.304982 2.490635 0.000000 11 C 3.708874 5.320676 4.636869 2.677544 4.603872 12 C 4.219888 4.605812 2.679474 4.624655 5.308852 13 H 4.924714 5.569194 3.717338 4.919307 6.007341 14 H 4.046861 5.926028 5.578318 2.445572 4.761458 15 S 4.656147 5.849177 4.865183 4.074345 5.539147 16 O 4.834452 5.534660 3.984986 4.798582 5.840849 17 O 4.432076 5.724178 5.289452 3.818965 5.111261 18 H 4.601788 6.011300 4.931567 3.695590 5.551811 19 H 4.859588 4.784363 2.480089 5.563456 5.923583 11 12 13 14 15 11 C 0.000000 12 C 2.855508 0.000000 13 H 2.678404 1.086524 0.000000 14 H 1.083483 3.937877 3.711891 0.000000 15 S 2.250756 3.040575 3.059084 2.744108 0.000000 16 O 2.808197 1.978116 2.143729 3.671874 1.477003 17 O 2.977729 4.089901 4.332840 3.132283 1.430986 18 H 1.084655 2.684245 2.105385 1.796958 2.539359 19 H 3.919580 1.084596 1.819766 4.997498 3.734858 16 17 18 19 16 O 0.000000 17 O 2.632877 0.000000 18 H 2.770322 3.630980 0.000000 19 H 2.402630 4.732092 3.714951 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6822903 0.8201606 0.6945841 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0680838649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= 0.000158 -0.000095 -0.000061 Rot= 1.000000 0.000016 0.000008 0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.745565759468E-02 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.75D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=7.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.55D-09 Max=7.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095603 -0.000662415 0.000509149 2 6 0.001366863 0.000057527 0.000913549 3 6 -0.000246485 -0.002672993 -0.001193588 4 6 -0.001078063 0.000369756 -0.002066057 5 6 0.000573740 0.000757492 0.000705462 6 6 -0.000527726 0.000839327 -0.000223823 7 1 0.000014033 0.000062098 0.000040168 8 1 0.000086911 -0.000015554 0.000053328 9 1 0.000013686 0.000044976 0.000019597 10 1 0.000019329 0.000008002 0.000017377 11 6 0.006352421 0.000261503 -0.006482940 12 6 0.010191699 -0.004561928 -0.005953770 13 1 -0.000486207 0.000188757 0.000277512 14 1 0.000196104 -0.000002058 -0.000363047 15 16 -0.004934703 -0.000770591 0.008324166 16 8 -0.010759240 0.005789228 0.005423232 17 8 -0.001152737 0.000963551 0.000418032 18 1 -0.000291969 -0.000189248 0.000242108 19 1 0.000757946 -0.000467429 -0.000660456 ------------------------------------------------------------------- Cartesian Forces: Max 0.010759240 RMS 0.003077732 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 = 0.000004735 at pt 68 Maximum DWI gradient std dev = 0.017467280 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 0.79682 # 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 -2.820158 0.155189 -0.742878 2 6 0 -1.967556 1.182316 -0.473073 3 6 0 -0.801906 0.989935 0.363426 4 6 0 -0.535225 -0.323657 0.886239 5 6 0 -1.465960 -1.387570 0.565662 6 6 0 -2.559859 -1.156230 -0.211586 7 1 0 -3.702511 0.294648 -1.363234 8 1 0 -2.142950 2.179784 -0.876159 9 1 0 -1.255216 -2.380255 0.961342 10 1 0 -3.260158 -1.956061 -0.453686 11 6 0 0.683701 -0.610283 1.513698 12 6 0 0.160237 1.995258 0.497747 13 1 0 0.822592 2.061366 1.357364 14 1 0 0.892038 -1.619124 1.850598 15 16 0 2.008142 -0.270089 -0.244135 16 8 0 1.663311 1.169556 -0.398145 17 8 0 1.768848 -1.365701 -1.135748 18 1 0 1.187286 0.129515 2.127030 19 1 0 0.095707 2.910582 -0.081632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361879 0.000000 3 C 2.448275 1.447577 0.000000 4 C 2.846794 2.483396 1.438741 0.000000 5 C 2.434386 2.816892 2.476771 1.449464 0.000000 6 C 1.438697 2.426519 2.833207 2.448987 1.361707 7 H 1.087583 2.142524 3.446489 3.933717 3.398920 8 H 2.139009 1.090039 2.179612 3.458040 3.906811 9 H 3.432475 3.906006 3.452706 2.180281 1.089220 10 H 2.175916 3.394202 3.922954 3.447521 2.140421 11 C 4.237347 3.766939 2.467965 1.400586 2.474670 12 C 3.715880 2.476060 1.398012 2.451930 3.754018 13 H 4.616725 3.450819 2.185148 2.784593 4.214192 14 H 4.863610 4.628691 3.447943 2.155296 2.695335 15 S 4.872586 4.238875 3.138975 2.783762 3.738171 16 O 4.609693 3.631662 2.586416 2.951760 4.154534 17 O 4.850405 4.570803 3.795434 3.237752 3.655032 18 H 4.929162 4.221605 2.794192 2.170708 3.432074 19 H 4.065921 2.719777 2.166258 3.434408 4.618648 6 7 8 9 10 6 C 0.000000 7 H 2.176464 0.000000 8 H 3.427020 2.494637 0.000000 9 H 2.139180 4.306741 4.995842 0.000000 10 H 1.090303 2.467518 4.304864 2.490389 0.000000 11 C 3.714209 5.323016 4.635283 2.682778 4.608226 12 C 4.223027 4.612608 2.688185 4.622071 5.311992 13 H 4.924987 5.567720 3.714442 4.919565 6.007368 14 H 4.047525 5.924620 5.574769 2.445567 4.760671 15 S 4.653272 5.846612 4.861367 4.068843 5.535468 16 O 4.824857 5.521676 3.966948 4.792407 5.832076 17 O 4.431214 5.722262 5.285831 3.817338 5.109270 18 H 4.600366 6.009936 4.930843 3.691016 5.548828 19 H 4.858795 4.786656 2.485342 5.559294 5.923215 11 12 13 14 15 11 C 0.000000 12 C 2.845174 0.000000 13 H 2.679820 1.087210 0.000000 14 H 1.083819 3.928039 3.714041 0.000000 15 S 2.227073 3.016113 3.066922 2.730108 0.000000 16 O 2.789732 1.934848 2.141015 3.664484 1.488356 17 O 2.961041 4.068412 4.342326 3.122704 1.432690 18 H 1.084931 2.681490 2.111263 1.794805 2.540849 19 H 3.909899 1.085202 1.822153 4.988576 3.714900 16 17 18 19 16 O 0.000000 17 O 2.642484 0.000000 18 H 2.772146 3.635878 0.000000 19 H 2.364050 4.711386 3.715382 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6894897 0.8229200 0.6961596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3528166551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= 0.000107 -0.000074 -0.000029 Rot= 1.000000 0.000013 0.000016 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.953626917624E-02 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.28D-06 Max=8.97D-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=1.70D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.26D-08 Max=5.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.68D-09 Max=9.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000188330 -0.001133194 0.000783852 2 6 0.002005039 0.000125866 0.001541760 3 6 -0.000518550 -0.004025371 -0.001885505 4 6 -0.001797727 0.000460355 -0.003159880 5 6 0.000862979 0.001198748 0.001128994 6 6 -0.000876527 0.001310432 -0.000409072 7 1 0.000029038 0.000090945 0.000043510 8 1 0.000126725 -0.000026864 0.000080930 9 1 0.000024062 0.000068157 0.000020888 10 1 0.000039129 0.000002984 0.000014770 11 6 0.009668789 0.000503221 -0.009860208 12 6 0.016015277 -0.007218306 -0.009322591 13 1 -0.000748352 0.000339034 0.000495893 14 1 0.000262550 0.000007455 -0.000512631 15 16 -0.007081017 -0.001725636 0.012572710 16 8 -0.016667023 0.009794892 0.008449301 17 8 -0.001782108 0.001165062 0.000537830 18 1 -0.000463791 -0.000261735 0.000428468 19 1 0.001089836 -0.000676045 -0.000949019 ------------------------------------------------------------------- Cartesian Forces: Max 0.016667023 RMS 0.004775339 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 = 0.000003867 at pt 69 Maximum DWI gradient std dev = 0.009347823 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 1.06246 # 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 -2.820395 0.153778 -0.741918 2 6 0 -1.965201 1.182470 -0.471146 3 6 0 -0.802560 0.985035 0.361124 4 6 0 -0.537480 -0.323100 0.882386 5 6 0 -1.464962 -1.386113 0.567038 6 6 0 -2.560933 -1.154628 -0.212095 7 1 0 -3.702006 0.295945 -1.362690 8 1 0 -2.141194 2.179395 -0.875020 9 1 0 -1.254876 -2.379284 0.961577 10 1 0 -3.259572 -1.956131 -0.453547 11 6 0 0.695373 -0.609683 1.501711 12 6 0 0.179776 1.986351 0.486150 13 1 0 0.813293 2.066716 1.367036 14 1 0 0.895595 -1.618974 1.843491 15 16 0 2.005010 -0.270970 -0.238430 16 8 0 1.648040 1.178855 -0.390389 17 8 0 1.767210 -1.364774 -1.135309 18 1 0 1.180916 0.126564 2.134234 19 1 0 0.111049 2.901018 -0.095118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364875 0.000000 3 C 2.445270 1.443394 0.000000 4 C 2.842090 2.477332 1.432898 0.000000 5 C 2.433481 2.815260 2.470531 1.445567 0.000000 6 C 1.435256 2.425703 2.828182 2.446158 1.364473 7 H 1.087569 2.144125 3.442842 3.929097 3.399638 8 H 2.140597 1.089930 2.178643 3.452948 3.905082 9 H 3.430619 3.904273 3.447285 2.179179 1.089121 10 H 2.174339 3.395074 3.918042 3.444022 2.141760 11 C 4.239973 3.765983 2.467360 1.409120 2.478609 12 C 3.723910 2.482653 1.408279 2.450515 3.753029 13 H 4.616352 3.446857 2.189263 2.787596 4.213368 14 H 4.861643 4.624909 3.444126 2.157943 2.693656 15 S 4.870159 4.234291 3.133603 2.779065 3.732698 16 O 4.597964 3.614145 2.570561 2.941484 4.145662 17 O 4.848389 4.567325 3.790071 3.235394 3.653133 18 H 4.927828 4.219122 2.795545 2.173064 3.427093 19 H 4.069280 2.721326 2.171136 3.430895 4.615383 6 7 8 9 10 6 C 0.000000 7 H 2.174874 0.000000 8 H 3.425107 2.494261 0.000000 9 H 2.140811 4.306682 4.994016 0.000000 10 H 1.090322 2.468631 4.304763 2.490068 0.000000 11 C 3.719896 5.325588 4.633996 2.688253 4.612758 12 C 4.226675 4.619947 2.697582 4.619852 5.315572 13 H 4.925049 5.565514 3.710593 4.920227 6.007166 14 H 4.048288 5.923212 5.571354 2.445479 4.759776 15 S 4.650740 5.844261 4.858039 4.063479 5.531895 16 O 4.815848 5.508892 3.948955 4.786971 5.823812 17 O 4.430498 5.720316 5.282471 3.815647 5.107156 18 H 4.598712 6.008336 4.930126 3.686121 5.545463 19 H 4.858131 4.788792 2.490298 5.555533 5.922960 11 12 13 14 15 11 C 0.000000 12 C 2.834889 0.000000 13 H 2.682379 1.088008 0.000000 14 H 1.084237 3.918308 3.717269 0.000000 15 S 2.204080 2.991988 3.076115 2.717042 0.000000 16 O 2.772452 1.891077 2.138608 3.658448 1.500836 17 O 2.944974 4.047112 4.352793 3.114095 1.434346 18 H 1.085310 2.679043 2.118473 1.792440 2.542971 19 H 3.900811 1.085916 1.824034 4.980366 3.697180 16 17 18 19 16 O 0.000000 17 O 2.653140 0.000000 18 H 2.774751 3.641119 0.000000 19 H 2.327096 4.692744 3.716480 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962215 0.8255391 0.6975985 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6197959239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\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) = -0.125806890412E-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=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.52D-07 Max=7.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.90D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.93D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.97D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000313881 -0.001712440 0.001099745 2 6 0.002679937 0.000264096 0.002287847 3 6 -0.000876795 -0.005390951 -0.002755196 4 6 -0.002619307 0.000382297 -0.004341448 5 6 0.001193483 0.001665482 0.001633406 6 6 -0.001315562 0.001843385 -0.000635072 7 1 0.000049817 0.000121186 0.000039574 8 1 0.000166761 -0.000038749 0.000106367 9 1 0.000032081 0.000088192 0.000018268 10 1 0.000063713 -0.000006072 0.000007818 11 6 0.013197837 0.000756188 -0.013389078 12 6 0.022563444 -0.010177818 -0.013060503 13 1 -0.001066647 0.000533750 0.000703792 14 1 0.000327961 0.000014843 -0.000663733 15 16 -0.009165596 -0.003102527 0.017134989 16 8 -0.023169045 0.014671339 0.011748170 17 8 -0.002489986 0.001309276 0.000653453 18 1 -0.000655109 -0.000349565 0.000620123 19 1 0.001396894 -0.000871911 -0.001208524 ------------------------------------------------------------------- Cartesian Forces: Max 0.023169045 RMS 0.006653056 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 = 0.000001586 at pt 71 Maximum DWI gradient std dev = 0.005956279 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 1.32812 # 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 -2.820684 0.152238 -0.740944 2 6 0 -1.962898 1.182734 -0.469096 3 6 0 -0.803373 0.980320 0.358663 4 6 0 -0.539836 -0.322815 0.878569 5 6 0 -1.463933 -1.384670 0.568487 6 6 0 -2.562111 -1.153001 -0.212663 7 1 0 -3.701419 0.297191 -1.362341 8 1 0 -2.139536 2.179014 -0.873964 9 1 0 -1.254582 -2.378417 0.961718 10 1 0 -3.258906 -1.956278 -0.453521 11 6 0 0.706830 -0.609060 1.490084 12 6 0 0.199581 1.977391 0.474547 13 1 0 0.803149 2.072672 1.375914 14 1 0 0.898887 -1.618825 1.836775 15 16 0 2.002087 -0.272074 -0.232835 16 8 0 1.632810 1.188782 -0.382671 17 8 0 1.765563 -1.363992 -1.134906 18 1 0 1.174363 0.123417 2.141190 19 1 0 0.125118 2.892215 -0.107345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368072 0.000000 3 C 2.442212 1.438977 0.000000 4 C 2.837387 2.471433 1.427555 0.000000 5 C 2.432585 2.813735 2.464455 1.441403 0.000000 6 C 1.431639 2.424969 2.823231 2.443275 1.367429 7 H 1.087584 2.145817 3.439068 3.924499 3.400455 8 H 2.142307 1.089813 2.177514 3.448124 3.903453 9 H 3.428695 3.902658 3.442147 2.177907 1.089033 10 H 2.172669 3.396068 3.913168 3.440349 2.143166 11 C 4.242690 3.765151 2.467175 1.417767 2.482564 12 C 3.732372 2.489629 1.418977 2.449677 3.752273 13 H 4.615336 3.441957 2.192931 2.790935 4.212459 14 H 4.859682 4.621211 3.440648 2.160492 2.691896 15 S 4.867991 4.230058 3.128732 2.774737 3.727369 16 O 4.586545 3.596751 2.554999 2.931901 4.137291 17 O 4.846424 4.564048 3.784967 3.233110 3.651249 18 H 4.926250 4.216415 2.796985 2.175273 3.421744 19 H 4.072674 2.722682 2.175914 3.427915 4.612328 6 7 8 9 10 6 C 0.000000 7 H 2.173209 0.000000 8 H 3.423188 2.493843 0.000000 9 H 2.142533 4.306639 4.992299 0.000000 10 H 1.090315 2.469796 4.304695 2.489662 0.000000 11 C 3.725748 5.328253 4.632913 2.693870 4.617321 12 C 4.230668 4.627638 2.707508 4.617899 5.319416 13 H 4.924787 5.562510 3.705760 4.921180 6.006626 14 H 4.049161 5.921848 5.568097 2.445432 4.758842 15 S 4.648478 5.842074 4.855092 4.058267 5.528407 16 O 4.807309 5.496244 3.930970 4.782189 5.815953 17 O 4.429877 5.718317 5.279279 3.813944 5.104936 18 H 4.596859 6.006512 4.929357 3.681047 5.541798 19 H 4.857578 4.790778 2.494998 5.552119 5.922781 11 12 13 14 15 11 C 0.000000 12 C 2.824596 0.000000 13 H 2.685889 1.088961 0.000000 14 H 1.084761 3.908639 3.721385 0.000000 15 S 2.181673 2.968082 3.085994 2.704454 0.000000 16 O 2.756244 1.846855 2.135935 3.653388 1.514239 17 O 2.929404 4.025852 4.363613 3.105955 1.435953 18 H 1.085840 2.676774 2.126744 1.789962 2.545100 19 H 3.892183 1.086759 1.825222 4.972705 3.681234 16 17 18 19 16 O 0.000000 17 O 2.664608 0.000000 18 H 2.777598 3.646191 0.000000 19 H 2.291424 4.675707 3.717938 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7025831 0.8280577 0.6989285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8757084421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= 0.000041 -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) = -0.166212857648E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=9.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.62D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.23D-07 Max=5.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.04D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000448078 -0.002271697 0.001427621 2 6 0.003282999 0.000458449 0.003034661 3 6 -0.001124784 -0.006451895 -0.003753159 4 6 -0.003277059 0.000037518 -0.005416286 5 6 0.001493244 0.002066292 0.002143486 6 6 -0.001779607 0.002340440 -0.000837133 7 1 0.000073554 0.000151041 0.000031126 8 1 0.000201850 -0.000047496 0.000127225 9 1 0.000032694 0.000100406 0.000014201 10 1 0.000088326 -0.000017626 -0.000000926 11 6 0.016404800 0.000962665 -0.016675909 12 6 0.028932496 -0.013166080 -0.016730938 13 1 -0.001387403 0.000732846 0.000834496 14 1 0.000402944 0.000015557 -0.000821148 15 16 -0.011026282 -0.004632228 0.021581351 16 8 -0.029479126 0.019736220 0.014914287 17 8 -0.003216672 0.001462609 0.000782479 18 1 -0.000821195 -0.000442968 0.000757777 19 1 0.001647299 -0.001034053 -0.001413210 ------------------------------------------------------------------- Cartesian Forces: Max 0.029479126 RMS 0.008478840 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 = 0.000003281 at pt 27 Maximum DWI gradient std dev = 0.004628706 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 1.59379 # 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 -2.821005 0.150654 -0.739945 2 6 0 -1.960668 1.183090 -0.466973 3 6 0 -0.804141 0.975931 0.355999 4 6 0 -0.542088 -0.322884 0.874836 5 6 0 -1.462916 -1.383275 0.569981 6 6 0 -2.563364 -1.151387 -0.213239 7 1 0 -3.700768 0.298423 -1.362126 8 1 0 -2.137953 2.178664 -0.872968 9 1 0 -1.254377 -2.377663 0.961809 10 1 0 -3.258192 -1.956481 -0.453564 11 6 0 0.718010 -0.608448 1.478688 12 6 0 0.219520 1.968269 0.462891 13 1 0 0.792483 2.078963 1.383649 14 1 0 0.902196 -1.618739 1.830087 15 16 0 1.999297 -0.273333 -0.227265 16 8 0 1.617578 1.199197 -0.374977 17 8 0 1.763882 -1.363263 -1.134507 18 1 0 1.167933 0.120102 2.147531 19 1 0 0.138189 2.883977 -0.118577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371357 0.000000 3 C 2.439245 1.434487 0.000000 4 C 2.832881 2.465923 1.422949 0.000000 5 C 2.431717 2.812341 2.458785 1.437111 0.000000 6 C 1.427973 2.424336 2.818577 2.440467 1.370471 7 H 1.087625 2.147530 3.435320 3.920113 3.401342 8 H 2.144080 1.089692 2.176231 3.443740 3.901946 9 H 3.426759 3.901183 3.437486 2.176473 1.088956 10 H 2.170982 3.397154 3.908554 3.436641 2.144581 11 C 4.245373 3.764375 2.467312 1.426195 2.486472 12 C 3.741033 2.496872 1.429700 2.449312 3.751653 13 H 4.613602 3.436165 2.195894 2.794430 4.211409 14 H 4.857781 4.617653 3.437562 2.162799 2.690179 15 S 4.865995 4.226103 3.124118 2.770509 3.722162 16 O 4.575332 3.579464 2.539467 2.922827 4.129352 17 O 4.844462 4.560898 3.779970 3.230688 3.649371 18 H 4.924437 4.213516 2.798411 2.177192 3.416163 19 H 4.076025 2.723893 2.180332 3.425435 4.609456 6 7 8 9 10 6 C 0.000000 7 H 2.171538 0.000000 8 H 3.421323 2.493386 0.000000 9 H 2.144280 4.306616 4.990714 0.000000 10 H 1.090284 2.471022 4.304678 2.489167 0.000000 11 C 3.731597 5.330877 4.631933 2.699555 4.621793 12 C 4.234837 4.635486 2.717805 4.616104 5.323348 13 H 4.924116 5.558679 3.699961 4.922306 6.005674 14 H 4.050148 5.920558 5.565004 2.445543 4.757936 15 S 4.646401 5.839996 4.852428 4.053208 5.524978 16 O 4.799133 5.483673 3.912974 4.777976 5.808409 17 O 4.429298 5.716241 5.276169 3.812275 5.102629 18 H 4.594833 6.004477 4.928486 3.675916 5.537913 19 H 4.857109 4.792609 2.499479 5.548994 5.922639 11 12 13 14 15 11 C 0.000000 12 C 2.814215 0.000000 13 H 2.690122 1.090108 0.000000 14 H 1.085400 3.898961 3.726170 0.000000 15 S 2.159692 2.944266 3.095922 2.691922 0.000000 16 O 2.740963 1.802238 2.132494 3.648951 1.528356 17 O 2.914169 4.004478 4.374202 3.097836 1.437518 18 H 1.086539 2.674551 2.135793 1.787444 2.546687 19 H 3.883874 1.087768 1.825604 4.965425 3.666625 16 17 18 19 16 O 0.000000 17 O 2.676657 0.000000 18 H 2.780229 3.650658 0.000000 19 H 2.256726 4.659832 3.719492 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7086921 0.8305173 0.7001793 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1274458973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= 0.000026 -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) = -0.215607667656E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.54D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000563649 -0.002677245 0.001737257 2 6 0.003717644 0.000674644 0.003662950 3 6 -0.001074264 -0.006998727 -0.004787625 4 6 -0.003543224 -0.000569040 -0.006236921 5 6 0.001688214 0.002322098 0.002578676 6 6 -0.002192806 0.002709689 -0.000950850 7 1 0.000096546 0.000178865 0.000022507 8 1 0.000227733 -0.000050124 0.000143309 9 1 0.000022649 0.000102417 0.000012044 10 1 0.000107823 -0.000029315 -0.000008298 11 6 0.018849146 0.001077691 -0.019413053 12 6 0.034203167 -0.015882008 -0.019894118 13 1 -0.001652354 0.000893996 0.000844972 14 1 0.000493414 0.000007036 -0.000984814 15 16 -0.012571766 -0.006008746 0.025539815 16 8 -0.034796443 0.024234058 0.017540454 17 8 -0.003903824 0.001693773 0.000940069 18 1 -0.000924342 -0.000529966 0.000801505 19 1 0.001816333 -0.001149095 -0.001547880 ------------------------------------------------------------------- Cartesian Forces: Max 0.034796443 RMS 0.010024301 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 = 0.000005427 at pt 28 Maximum DWI gradient std dev = 0.003867206 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 1.85946 # 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 -2.821341 0.149099 -0.738908 2 6 0 -1.958525 1.183523 -0.464813 3 6 0 -0.804691 0.971938 0.353100 4 6 0 -0.544080 -0.323341 0.871195 5 6 0 -1.461950 -1.381958 0.571501 6 6 0 -2.564666 -1.149813 -0.213775 7 1 0 -3.700066 0.299674 -1.361990 8 1 0 -2.136431 2.178363 -0.872002 9 1 0 -1.254300 -2.377026 0.961891 10 1 0 -3.257463 -1.956723 -0.453639 11 6 0 0.728896 -0.607878 1.467387 12 6 0 0.239465 1.958914 0.451147 13 1 0 0.781585 2.085353 1.389993 14 1 0 0.905741 -1.618759 1.823141 15 16 0 1.996567 -0.274688 -0.221636 16 8 0 1.602333 1.209973 -0.367311 17 8 0 1.762140 -1.362502 -1.134084 18 1 0 1.161856 0.116636 2.153000 19 1 0 0.150443 2.876162 -0.129037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374632 0.000000 3 C 2.436478 1.430065 0.000000 4 C 2.828701 2.460938 1.419186 0.000000 5 C 2.430895 2.811090 2.453673 1.432819 0.000000 6 C 1.424366 2.423816 2.814372 2.437824 1.373512 7 H 1.087686 2.149204 3.431715 3.916058 3.402269 8 H 2.145864 1.089568 2.174826 3.439889 3.900578 9 H 3.424857 3.899863 3.433414 2.174916 1.088891 10 H 2.169347 3.398310 3.904353 3.433012 2.145958 11 C 4.247933 3.763609 2.467659 1.434180 2.490304 12 C 3.749693 2.504272 1.440137 2.449300 3.751096 13 H 4.611114 3.429549 2.197978 2.797917 4.210180 14 H 4.855981 4.614276 3.434866 2.164783 2.688612 15 S 4.864094 4.222354 3.119526 2.766140 3.717049 16 O 4.564256 3.562291 2.523770 2.914109 4.121808 17 O 4.842458 4.557798 3.774910 3.227948 3.647486 18 H 4.922402 4.210460 2.799729 2.178719 3.410466 19 H 4.079255 2.724981 2.184217 3.423396 4.606750 6 7 8 9 10 6 C 0.000000 7 H 2.169917 0.000000 8 H 3.419562 2.492893 0.000000 9 H 2.145997 4.306613 4.989277 0.000000 10 H 1.090232 2.472312 4.304728 2.488582 0.000000 11 C 3.737319 5.333359 4.630980 2.705268 4.626098 12 C 4.239040 4.643322 2.728326 4.614387 5.327228 13 H 4.922983 5.554029 3.693248 4.923507 6.004270 14 H 4.051254 5.919366 5.562080 2.445914 4.757122 15 S 4.644433 5.837973 4.849959 4.048296 5.521585 16 O 4.791247 5.471148 3.894977 4.774273 5.801123 17 O 4.428708 5.714058 5.273070 3.810679 5.100247 18 H 4.592655 6.002244 4.927478 3.670817 5.533874 19 H 4.856694 4.794255 2.503739 5.546116 5.922497 11 12 13 14 15 11 C 0.000000 12 C 2.803695 0.000000 13 H 2.694857 1.091472 0.000000 14 H 1.086147 3.889220 3.731418 0.000000 15 S 2.137944 2.920449 3.105369 2.679093 0.000000 16 O 2.726461 1.757326 2.127917 3.644865 1.543003 17 O 2.899087 3.982876 4.384080 3.089379 1.439048 18 H 1.087400 2.672282 2.145374 1.784937 2.547307 19 H 3.875785 1.088982 1.825149 4.958405 3.653026 16 17 18 19 16 O 0.000000 17 O 2.689072 0.000000 18 H 2.782332 3.654191 0.000000 19 H 2.222823 4.644777 3.720971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146629 0.8329545 0.7013762 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3809409377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= 0.000019 -0.000039 -0.000042 Rot= 1.000000 0.000007 0.000021 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.271956812836E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.05D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-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=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.23D-09 Max=7.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000642556 -0.002849894 0.002009027 2 6 0.003940777 0.000877308 0.004096963 3 6 -0.000648824 -0.007022132 -0.005761650 4 6 -0.003337102 -0.001335100 -0.006762933 5 6 0.001739138 0.002394606 0.002886650 6 6 -0.002502126 0.002904086 -0.000940067 7 1 0.000115392 0.000203491 0.000017827 8 1 0.000242249 -0.000045569 0.000156149 9 1 0.000001400 0.000094513 0.000014666 10 1 0.000118400 -0.000038605 -0.000011681 11 6 0.020335410 0.001075196 -0.021442771 12 6 0.037717844 -0.018032525 -0.022215887 13 1 -0.001820758 0.000989753 0.000732664 14 1 0.000596982 -0.000011540 -0.001147543 15 16 -0.013772400 -0.007021869 0.028785623 16 8 -0.038512123 0.027583454 0.019314204 17 8 -0.004512320 0.002045533 0.001133480 18 1 -0.000948140 -0.000601300 0.000744715 19 1 0.001888755 -0.001209406 -0.001609438 ------------------------------------------------------------------- Cartesian Forces: Max 0.038512123 RMS 0.011131071 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 = 0.000006590 at pt 28 Maximum DWI gradient std dev = 0.003248014 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 2.12514 # 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 -2.821683 0.147629 -0.737817 2 6 0 -1.956474 1.184021 -0.462640 3 6 0 -0.804893 0.968340 0.349935 4 6 0 -0.545704 -0.324183 0.867616 5 6 0 -1.461062 -1.380744 0.573034 6 6 0 -2.566005 -1.148299 -0.214235 7 1 0 -3.699322 0.300976 -1.361875 8 1 0 -2.134960 2.178131 -0.871028 9 1 0 -1.254386 -2.376508 0.962004 10 1 0 -3.256751 -1.956987 -0.453711 11 6 0 0.739520 -0.607379 1.456038 12 6 0 0.259283 1.949309 0.439306 13 1 0 0.770686 2.091660 1.394806 14 1 0 0.909690 -1.618925 1.815715 15 16 0 1.993834 -0.276099 -0.215857 16 8 0 1.587101 1.221000 -0.359698 17 8 0 1.760305 -1.361634 -1.133609 18 1 0 1.156289 0.113014 2.157436 19 1 0 0.161961 2.868689 -0.138895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377831 0.000000 3 C 2.433971 1.425811 0.000000 4 C 2.824908 2.456528 1.416258 0.000000 5 C 2.430132 2.809995 2.449188 1.428628 0.000000 6 C 1.420894 2.423416 2.810687 2.435402 1.376489 7 H 1.087757 2.150794 3.428322 3.912386 3.403214 8 H 2.147620 1.089446 2.173344 3.436596 3.899364 9 H 3.423022 3.898705 3.429968 2.173287 1.088834 10 H 2.167812 3.399519 3.900640 3.429538 2.147268 11 C 4.250319 3.762821 2.468109 1.441611 2.494063 12 C 3.758193 2.511722 1.450088 2.449535 3.750562 13 H 4.607869 3.422180 2.199102 2.801270 4.208752 14 H 4.854316 4.611106 3.432527 2.166430 2.687275 15 S 4.862221 4.218742 3.114742 2.761428 3.711993 16 O 4.553293 3.545263 2.507798 2.905642 4.114652 17 O 4.840366 4.554669 3.769605 3.224731 3.645573 18 H 4.920158 4.207273 2.800870 2.179807 3.404727 19 H 4.082280 2.725928 2.187485 3.421738 4.604207 6 7 8 9 10 6 C 0.000000 7 H 2.168383 0.000000 8 H 3.417939 2.492363 0.000000 9 H 2.147645 4.306628 4.988001 0.000000 10 H 1.090164 2.473667 4.304854 2.487913 0.000000 11 C 3.742847 5.335641 4.630004 2.711006 4.630202 12 C 4.243175 4.651001 2.738929 4.612710 5.330958 13 H 4.921367 5.548587 3.685683 4.924709 6.002400 14 H 4.052485 5.918284 5.559326 2.446626 4.756449 15 S 4.642506 5.835958 4.847621 4.043514 5.518206 16 O 4.783621 5.458670 3.877021 4.771060 5.794079 17 O 4.428060 5.711735 5.269912 3.809190 5.097800 18 H 4.590338 5.999820 4.926319 3.665806 5.529730 19 H 4.856301 4.795658 2.507735 5.543475 5.922318 11 12 13 14 15 11 C 0.000000 12 C 2.793031 0.000000 13 H 2.699913 1.093059 0.000000 14 H 1.086992 3.879410 3.736967 0.000000 15 S 2.116195 2.896610 3.113938 2.665677 0.000000 16 O 2.712612 1.712292 2.121996 3.640946 1.558021 17 O 2.883952 3.960994 4.392889 3.080301 1.440552 18 H 1.088403 2.669938 2.155303 1.782469 2.546647 19 H 3.867872 1.090435 1.823886 4.951593 3.640244 16 17 18 19 16 O 0.000000 17 O 2.701655 0.000000 18 H 2.783739 3.656556 0.000000 19 H 2.189670 4.630313 3.722307 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7205991 0.8354002 0.7025390 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6408711899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\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) = -0.332595864793E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-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=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.05D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-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=6.60D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.65D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.51D-09 Max=6.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000679335 -0.002775614 0.002235838 2 6 0.003962062 0.001040902 0.004312385 3 6 0.000104538 -0.006657391 -0.006601103 4 6 -0.002712566 -0.002126118 -0.007039276 5 6 0.001647486 0.002286678 0.003050156 6 6 -0.002686581 0.002923950 -0.000800071 7 1 0.000127753 0.000224098 0.000020068 8 1 0.000245154 -0.000034443 0.000167937 9 1 -0.000029364 0.000078916 0.000023803 10 1 0.000117990 -0.000043359 -0.000009422 11 6 0.020882108 0.000945208 -0.022729415 12 6 0.039120268 -0.019349189 -0.023482557 13 1 -0.001877049 0.001012209 0.000527618 14 1 0.000704702 -0.000039475 -0.001298134 15 16 -0.014619445 -0.007592519 0.031227620 16 8 -0.040243649 0.029442221 0.020030582 17 8 -0.005025851 0.002527422 0.001360502 18 1 -0.000896180 -0.000652732 0.000606336 19 1 0.001857961 -0.001210762 -0.001602868 ------------------------------------------------------------------- Cartesian Forces: Max 0.040243649 RMS 0.011716881 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 = 0.000007092 at pt 19 Maximum DWI gradient std dev = 0.002860592 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 2.39082 # 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 -2.822025 0.146288 -0.736647 2 6 0 -1.954502 1.184576 -0.460461 3 6 0 -0.804648 0.965080 0.346461 4 6 0 -0.546890 -0.325397 0.864031 5 6 0 -1.460271 -1.379650 0.574579 6 6 0 -2.567375 -1.146848 -0.214584 7 1 0 -3.698549 0.302360 -1.361728 8 1 0 -2.133532 2.177984 -0.870001 9 1 0 -1.254673 -2.376111 0.962191 10 1 0 -3.256089 -1.957253 -0.453748 11 6 0 0.749969 -0.606984 1.444474 12 6 0 0.278817 1.939498 0.427378 13 1 0 0.759952 2.097761 1.398039 14 1 0 0.914183 -1.619281 1.807609 15 16 0 1.991035 -0.277547 -0.209822 16 8 0 1.571953 1.232184 -0.352198 17 8 0 1.758336 -1.360581 -1.133054 18 1 0 1.151337 0.109205 2.160750 19 1 0 0.172737 2.861532 -0.148294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380911 0.000000 3 C 2.431739 1.421783 0.000000 4 C 2.821506 2.452686 1.414090 0.000000 5 C 2.429439 2.809061 2.445330 1.424604 0.000000 6 C 1.417602 2.423139 2.807528 2.433218 1.379367 7 H 1.087832 2.152275 3.425168 3.909097 3.404164 8 H 2.149324 1.089328 2.171831 3.433835 3.898314 9 H 3.421277 3.897716 3.427127 2.171639 1.088783 10 H 2.166409 3.400773 3.897426 3.426260 2.148498 11 C 4.252511 3.761998 2.468573 1.448464 2.497777 12 C 3.766401 2.519103 1.459429 2.449940 3.750045 13 H 4.603878 3.414116 2.199262 2.804407 4.207121 14 H 4.852806 4.608157 3.430489 2.167765 2.686227 15 S 4.860322 4.215197 3.109569 2.756178 3.706944 16 O 4.542467 3.528437 2.491525 2.897372 4.107916 17 O 4.838129 4.551414 3.763847 3.220872 3.643598 18 H 4.917712 4.203975 2.801793 2.180443 3.398989 19 H 4.085010 2.726679 2.190112 3.420407 4.601835 6 7 8 9 10 6 C 0.000000 7 H 2.166956 0.000000 8 H 3.416474 2.491794 0.000000 9 H 2.149202 4.306662 4.986893 0.000000 10 H 1.090085 2.475085 4.305064 2.487166 0.000000 11 C 3.748159 5.337695 4.628976 2.716799 4.634110 12 C 4.247170 4.658387 2.749455 4.611084 5.334474 13 H 4.919262 5.542383 3.677321 4.925871 6.000070 14 H 4.053850 5.917322 5.556742 2.447746 4.755958 15 S 4.640561 5.833914 4.845361 4.038838 5.514819 16 O 4.776270 5.446275 3.859181 4.768356 5.787297 17 O 4.427306 5.709225 5.266619 3.807831 5.095285 18 H 4.587885 5.997212 4.925004 3.660904 5.525510 19 H 4.855894 4.796732 2.511370 5.541081 5.922063 11 12 13 14 15 11 C 0.000000 12 C 2.782272 0.000000 13 H 2.705162 1.094861 0.000000 14 H 1.087924 3.869578 3.742718 0.000000 15 S 2.094151 2.872804 3.121358 2.651394 0.000000 16 O 2.699300 1.667403 2.114687 3.637070 1.573273 17 O 2.868512 3.938838 4.400378 3.070345 1.442036 18 H 1.089529 2.667554 2.165472 1.780060 2.544461 19 H 3.860144 1.092153 1.821898 4.944995 3.628196 16 17 18 19 16 O 0.000000 17 O 2.714204 0.000000 18 H 2.784404 3.657576 0.000000 19 H 2.157350 4.616288 3.723526 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7265981 0.8378822 0.7036820 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9108790970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= 0.000022 -0.000042 -0.000098 Rot= 1.000000 0.000006 0.000013 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.394580327684E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.88D-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=9.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-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=6.30D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.17D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.26D-08 Max=3.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.75D-09 Max=6.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000676749 -0.002483118 0.002418750 2 6 0.003817447 0.001149185 0.004317841 3 6 0.001062586 -0.006083514 -0.007259340 4 6 -0.001788057 -0.002830391 -0.007144409 5 6 0.001439850 0.002026063 0.003074356 6 6 -0.002748073 0.002797874 -0.000545139 7 1 0.000132067 0.000240160 0.000031022 8 1 0.000237286 -0.000018187 0.000180751 9 1 -0.000066713 0.000058453 0.000040324 10 1 0.000105820 -0.000041981 -0.000000520 11 6 0.020611046 0.000688937 -0.023296564 12 6 0.038257085 -0.019594356 -0.023562835 13 1 -0.001826228 0.000968279 0.000275134 14 1 0.000804732 -0.000075979 -0.001424721 15 16 -0.015089584 -0.007738437 0.032846230 16 8 -0.039767963 0.029648471 0.019558669 17 8 -0.005444848 0.003124197 0.001610967 18 1 -0.000783743 -0.000684605 0.000415818 19 1 0.001724040 -0.001151051 -0.001536333 ------------------------------------------------------------------- Cartesian Forces: Max 0.039767963 RMS 0.011749452 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= -0.0024216242 Current lowest Hessian eigenvalue = 0.0002534974 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007307 at pt 19 Maximum DWI gradient std dev = 0.002621221 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 2.65649 # 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 -2.822366 0.145110 -0.735361 2 6 0 -1.952589 1.185184 -0.458271 3 6 0 -0.803874 0.962061 0.342603 4 6 0 -0.547572 -0.326978 0.860327 5 6 0 -1.459590 -1.378692 0.576145 6 6 0 -2.568784 -1.145453 -0.214784 7 1 0 -3.697759 0.303866 -1.361482 8 1 0 -2.132142 2.177942 -0.868858 9 1 0 -1.255208 -2.375835 0.962510 10 1 0 -3.255519 -1.957492 -0.453708 11 6 0 0.760379 -0.606739 1.432475 12 6 0 0.297862 1.929596 0.415400 13 1 0 0.749469 2.103595 1.399706 14 1 0 0.919362 -1.619892 1.798596 15 16 0 1.988108 -0.279026 -0.203387 16 8 0 1.557009 1.243430 -0.344911 17 8 0 1.756166 -1.359249 -1.132384 18 1 0 1.147071 0.105134 2.162881 19 1 0 0.182686 2.854711 -0.157361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383852 0.000000 3 C 2.429759 1.418002 0.000000 4 C 2.818470 2.449369 1.412569 0.000000 5 C 2.428823 2.808296 2.442055 1.420788 0.000000 6 C 1.414516 2.422984 2.804854 2.431268 1.382129 7 H 1.087908 2.153632 3.422236 3.906159 3.405114 8 H 2.150963 1.089216 2.170323 3.431555 3.897437 9 H 3.419636 3.896898 3.424841 2.170024 1.088734 10 H 2.165152 3.402067 3.894672 3.423192 2.149644 11 C 4.254510 3.761131 2.468977 1.454770 2.501495 12 C 3.774184 2.526258 1.468076 2.450479 3.749566 13 H 4.599150 3.405389 2.198508 2.807299 4.205296 14 H 4.851463 4.605432 3.428694 2.168841 2.685512 15 S 4.858349 4.211647 3.103799 2.750175 3.701832 16 O 4.531852 3.511911 2.474998 2.889298 4.101675 17 O 4.835668 4.547904 3.757376 3.216161 3.641502 18 H 4.915062 4.200576 2.802485 2.180638 3.393251 19 H 4.087341 2.727135 2.192119 3.419373 4.599652 6 7 8 9 10 6 C 0.000000 7 H 2.165647 0.000000 8 H 3.415176 2.491184 0.000000 9 H 2.150661 4.306714 4.985961 0.000000 10 H 1.089999 2.476564 4.305363 2.486348 0.000000 11 C 3.753266 5.339513 4.627880 2.722712 4.637851 12 C 4.250967 4.665329 2.759695 4.609565 5.337726 13 H 4.916675 5.535433 3.668186 4.926982 5.997291 14 H 4.055361 5.916481 5.554326 2.449335 4.755679 15 S 4.638545 5.831812 4.843140 4.034232 5.511401 16 O 4.769263 5.434040 3.841571 4.766235 5.780845 17 O 4.426386 5.706465 5.263090 3.806627 5.092690 18 H 4.585285 5.994415 4.923537 3.656096 5.521211 19 H 4.855430 4.797350 2.514492 5.538976 5.921687 11 12 13 14 15 11 C 0.000000 12 C 2.771527 0.000000 13 H 2.710554 1.096851 0.000000 14 H 1.088944 3.859839 3.748644 0.000000 15 S 2.071415 2.849182 3.127461 2.635921 0.000000 16 O 2.686420 1.623067 2.106109 3.633158 1.588631 17 O 2.852432 3.916476 4.406383 3.059219 1.443508 18 H 1.090773 2.665240 2.175860 1.777715 2.540501 19 H 3.852655 1.094147 1.819307 4.938677 3.616901 16 17 18 19 16 O 0.000000 17 O 2.726484 0.000000 18 H 2.784383 3.657073 0.000000 19 H 2.126068 4.602605 3.724746 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327609 0.8404301 0.7048149 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1938956777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\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) = -0.454886244303E-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=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.37D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.82D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.90D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000642670 -0.002019419 0.002560986 2 6 0.003544652 0.001191288 0.004133153 3 6 0.002074044 -0.005454912 -0.007706810 4 6 -0.000689720 -0.003379544 -0.007152607 5 6 0.001152093 0.001648815 0.002972411 6 6 -0.002699323 0.002563588 -0.000196017 7 1 0.000127135 0.000251170 0.000051763 8 1 0.000219668 0.000001628 0.000196196 9 1 -0.000107344 0.000035979 0.000064431 10 1 0.000081688 -0.000033258 0.000015981 11 6 0.019654135 0.000312858 -0.023172528 12 6 0.035087487 -0.018570721 -0.022375395 13 1 -0.001685330 0.000873060 0.000022377 14 1 0.000884515 -0.000120261 -0.001516433 15 16 -0.015125257 -0.007525462 0.033634664 16 8 -0.036959231 0.028149410 0.017814991 17 8 -0.005778633 0.003806061 0.001868037 18 1 -0.000630130 -0.000700110 0.000203139 19 1 0.001492221 -0.001030171 -0.001418338 ------------------------------------------------------------------- Cartesian Forces: Max 0.036959231 RMS 0.011225245 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 = 0.000007432 at pt 29 Maximum DWI gradient std dev = 0.002559098 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 2.92215 # 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 -2.822709 0.144131 -0.733900 2 6 0 -1.950702 1.185844 -0.456054 3 6 0 -0.802484 0.959146 0.338239 4 6 0 -0.547667 -0.328954 0.856329 5 6 0 -1.459028 -1.377891 0.577750 6 6 0 -2.570256 -1.144097 -0.214783 7 1 0 -3.696974 0.305553 -1.361043 8 1 0 -2.130782 2.178036 -0.867504 9 1 0 -1.256059 -2.375684 0.963042 10 1 0 -3.255102 -1.957664 -0.453524 11 6 0 0.770948 -0.606715 1.419739 12 6 0 0.316099 1.919816 0.403445 13 1 0 0.739247 2.109157 1.399868 14 1 0 0.925401 -1.620869 1.788360 15 16 0 1.984983 -0.280551 -0.196340 16 8 0 1.542487 1.254636 -0.338016 17 8 0 1.753692 -1.357509 -1.131554 18 1 0 1.143552 0.100656 2.163763 19 1 0 0.191623 2.848301 -0.166227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386637 0.000000 3 C 2.427971 1.414460 0.000000 4 C 2.815751 2.446522 1.411577 0.000000 5 C 2.428293 2.807710 2.439294 1.417199 0.000000 6 C 1.411647 2.422950 2.802585 2.429527 1.384773 7 H 1.087982 2.154851 3.419476 3.903520 3.406069 8 H 2.152530 1.089111 2.168844 3.429701 3.896746 9 H 3.418110 3.896261 3.423039 2.168482 1.088686 10 H 2.164051 3.403397 3.892300 3.420324 2.150708 11 C 4.256325 3.760219 2.469261 1.460592 2.505285 12 C 3.781366 2.532951 1.475929 2.451155 3.749177 13 H 4.593672 3.395994 2.196934 2.809977 4.203308 14 H 4.850294 4.602934 3.427085 2.169713 2.685165 15 S 4.856258 4.208015 3.097192 2.743132 3.696564 16 O 4.521602 3.495859 2.458358 2.881485 4.096086 17 O 4.832856 4.543950 3.749829 3.210273 3.639190 18 H 4.912186 4.197081 2.802963 2.180406 3.387471 19 H 4.089131 2.727145 2.193546 3.418643 4.597701 6 7 8 9 10 6 C 0.000000 7 H 2.164461 0.000000 8 H 3.414052 2.490529 0.000000 9 H 2.152021 4.306793 4.985219 0.000000 10 H 1.089909 2.478103 4.305751 2.485473 0.000000 11 C 3.758203 5.341096 4.626700 2.728842 4.641472 12 C 4.254505 4.671619 2.769335 4.608269 5.340667 13 H 4.913611 5.527719 3.658248 4.928069 5.994074 14 H 4.057032 5.915757 5.552075 2.451461 4.755636 15 S 4.636406 5.829639 4.840933 4.029653 5.507935 16 O 4.762747 5.422111 3.824386 4.764853 5.774865 17 O 4.425216 5.703350 5.259176 3.805602 5.089983 18 H 4.582495 5.991405 4.921925 3.651318 5.516795 19 H 4.854851 4.797327 2.516865 5.537243 5.921128 11 12 13 14 15 11 C 0.000000 12 C 2.760996 0.000000 13 H 2.716130 1.098982 0.000000 14 H 1.090066 3.850413 3.754820 0.000000 15 S 2.047432 2.826045 3.132163 2.618817 0.000000 16 O 2.673873 1.579954 2.096578 3.629159 1.603956 17 O 2.835237 3.894066 4.410779 3.046526 1.444977 18 H 1.092144 2.663220 2.186568 1.775433 2.534445 19 H 3.845523 1.096406 1.816282 4.932780 3.606490 16 17 18 19 16 O 0.000000 17 O 2.738176 0.000000 18 H 2.783831 3.654808 0.000000 19 H 2.096214 4.589200 3.726202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392045 0.8430783 0.7059427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4922651501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= 0.000029 -0.000049 -0.000163 Rot= 1.000000 0.000003 0.000000 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.510547682504E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=6.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.57D-07 Max=5.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-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=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000588970 -0.001436509 0.002663301 2 6 0.003168861 0.001157678 0.003774920 3 6 0.002986057 -0.004873869 -0.007916535 4 6 0.000471671 -0.003744193 -0.007117449 5 6 0.000820742 0.001189605 0.002755130 6 6 -0.002556109 0.002257508 0.000227111 7 1 0.000111441 0.000256293 0.000083061 8 1 0.000192912 0.000023506 0.000215216 9 1 -0.000147878 0.000013995 0.000095799 10 1 0.000045322 -0.000016216 0.000041601 11 6 0.018101832 -0.000175636 -0.022350547 12 6 0.029676652 -0.016153399 -0.019896447 13 1 -0.001476394 0.000745071 -0.000189427 14 1 0.000930870 -0.000171975 -0.001562567 15 16 -0.014622438 -0.007030011 0.033553634 16 8 -0.031793708 0.024980005 0.014776871 17 8 -0.006038954 0.004533455 0.002107338 18 1 -0.000455160 -0.000703874 -0.000004618 19 1 0.001173252 -0.000851434 -0.001256393 ------------------------------------------------------------------- Cartesian Forces: Max 0.033553634 RMS 0.010170420 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 = 0.000007432 at pt 29 Maximum DWI gradient std dev = 0.002783535 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 = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 3.18776 # 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 -2.823068 0.143405 -0.732166 2 6 0 -1.948807 1.186555 -0.453789 3 6 0 -0.800361 0.956144 0.333165 4 6 0 -0.547029 -0.331408 0.851756 5 6 0 -1.458601 -1.377284 0.579421 6 6 0 -2.571832 -1.142749 -0.214489 7 1 0 -3.696242 0.307507 -1.360255 8 1 0 -2.129455 2.178313 -0.865783 9 1 0 -1.257336 -2.375671 0.963920 10 1 0 -3.254950 -1.957695 -0.453070 11 6 0 0.781936 -0.607036 1.405838 12 6 0 0.332971 1.910547 0.391667 13 1 0 0.729225 2.114514 1.398606 14 1 0 0.932534 -1.622408 1.776421 15 16 0 1.981586 -0.282160 -0.188357 16 8 0 1.528789 1.265639 -0.331832 17 8 0 1.750731 -1.355153 -1.130493 18 1 0 1.140860 0.095499 2.163285 19 1 0 0.199194 2.842466 -0.175027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389241 0.000000 3 C 2.426277 1.411139 0.000000 4 C 2.813292 2.444103 1.410994 0.000000 5 C 2.427864 2.807328 2.436967 1.413856 0.000000 6 C 1.409007 2.423032 2.800605 2.427958 1.387293 7 H 1.088053 2.155908 3.416802 3.901122 3.407037 8 H 2.154021 1.089017 2.167410 3.428223 3.896271 9 H 3.416720 3.895829 3.421648 2.167056 1.088634 10 H 2.163108 3.404749 3.890197 3.417633 2.151693 11 C 4.257967 3.759273 2.469377 1.465990 2.509234 12 C 3.787661 2.538792 1.482817 2.452028 3.748975 13 H 4.587401 3.385901 2.194679 2.812544 4.201226 14 H 4.849295 4.600678 3.425616 2.170437 2.685223 15 S 4.854023 4.204232 3.089435 2.734621 3.691026 16 O 4.512021 3.480632 2.441914 2.874101 4.091445 17 O 4.829491 4.539249 3.740649 3.202665 3.636497 18 H 4.909039 4.193509 2.803281 2.179754 3.381555 19 H 4.090160 2.726474 2.194443 3.418276 4.596060 6 7 8 9 10 6 C 0.000000 7 H 2.163405 0.000000 8 H 3.413113 2.489828 0.000000 9 H 2.153287 4.306914 4.984695 0.000000 10 H 1.089820 2.479690 4.306232 2.484558 0.000000 11 C 3.763005 5.342447 4.625433 2.735323 4.645026 12 C 4.257690 4.676914 2.777844 4.607409 5.343225 13 H 4.910073 5.519180 3.647406 4.929213 5.990429 14 H 4.058864 5.915140 5.550000 2.454200 4.755847 15 S 4.634104 5.827417 4.838749 4.025066 5.504435 16 O 4.757015 5.410787 3.807995 4.764515 5.769639 17 O 4.423656 5.699714 5.254645 3.804798 5.087121 18 H 4.579427 5.988142 4.920196 3.646437 5.512174 19 H 4.854079 4.796375 2.518104 5.536031 5.920302 11 12 13 14 15 11 C 0.000000 12 C 2.751062 0.000000 13 H 2.722071 1.101157 0.000000 14 H 1.091326 3.841718 3.761472 0.000000 15 S 2.021426 2.803984 3.135428 2.599448 0.000000 16 O 2.661615 1.539265 2.086698 3.625061 1.619040 17 O 2.816241 3.871926 4.413434 3.031670 1.446454 18 H 1.093667 2.661901 2.197863 1.773208 2.525801 19 H 3.838983 1.098868 1.813055 4.927580 3.597275 16 17 18 19 16 O 0.000000 17 O 2.748757 0.000000 18 H 2.783042 3.650385 0.000000 19 H 2.068525 4.576045 3.728306 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7460729 0.8458678 0.7070623 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8071531197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= 0.000028 -0.000053 -0.000197 Rot= 1.000000 -0.000001 -0.000009 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.558888563349E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-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=9.14D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000534454 -0.000791374 0.002720093 2 6 0.002698650 0.001038621 0.003251064 3 6 0.003652345 -0.004385084 -0.007850390 4 6 0.001594602 -0.003919568 -0.007066567 5 6 0.000482695 0.000679550 0.002425252 6 6 -0.002335647 0.001911799 0.000705171 7 1 0.000082506 0.000253858 0.000125564 8 1 0.000156865 0.000045835 0.000237500 9 1 -0.000184586 -0.000005395 0.000133145 10 1 -0.000004001 0.000009866 0.000078998 11 6 0.015981108 -0.000770880 -0.020755518 12 6 0.022325486 -0.012383315 -0.016238055 13 1 -0.001222175 0.000604153 -0.000329574 14 1 0.000928166 -0.000231365 -0.001550021 15 16 -0.013417491 -0.006311915 0.032490089 16 8 -0.024478379 0.020327795 0.010570090 17 8 -0.006234163 0.005253560 0.002292098 18 1 -0.000279591 -0.000700742 -0.000180903 19 1 0.000788062 -0.000625400 -0.001058037 ------------------------------------------------------------------- Cartesian Forces: Max 0.032490089 RMS 0.008672676 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 = 0.000007040 at pt 29 Maximum DWI gradient std dev = 0.003412222 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 = 0.26548 NET REACTION COORDINATE UP TO THIS POINT = 3.45324 # 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 -2.823479 0.143025 -0.730000 2 6 0 -1.946882 1.187300 -0.451476 3 6 0 -0.797342 0.952801 0.327078 4 6 0 -0.545393 -0.334511 0.846154 5 6 0 -1.458334 -1.376951 0.581173 6 6 0 -2.573581 -1.141366 -0.213729 7 1 0 -3.695695 0.309853 -1.358822 8 1 0 -2.128204 2.178860 -0.863438 9 1 0 -1.259224 -2.375822 0.965377 10 1 0 -3.255298 -1.957438 -0.452077 11 6 0 0.793594 -0.607949 1.390281 12 6 0 0.347448 1.902517 0.380375 13 1 0 0.719325 2.119806 1.396008 14 1 0 0.941009 -1.624888 1.762119 15 16 0 1.977881 -0.283902 -0.178978 16 8 0 1.516710 1.276127 -0.326947 17 8 0 1.746972 -1.351831 -1.129102 18 1 0 1.139102 0.089182 2.161308 19 1 0 0.204732 2.837530 -0.183876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391584 0.000000 3 C 2.424538 1.408041 0.000000 4 C 2.811046 2.442114 1.410706 0.000000 5 C 2.427575 2.807210 2.434999 1.410801 0.000000 6 C 1.406642 2.423212 2.798755 2.426502 1.389657 7 H 1.088122 2.156741 3.414101 3.898913 3.408031 8 H 2.155420 1.088936 2.166043 3.427102 3.896077 9 H 3.415521 3.895662 3.420599 2.165807 1.088577 10 H 2.162326 3.406072 3.888204 3.415097 2.152592 11 C 4.259433 3.758351 2.469296 1.470962 2.513404 12 C 3.792561 2.543121 1.488403 2.453244 3.749143 13 H 4.580288 3.375119 2.191984 2.815231 4.199222 14 H 4.848458 4.598730 3.424279 2.171050 2.685694 15 S 4.851695 4.200292 3.080160 2.724035 3.685127 16 O 4.503733 3.466968 2.426340 2.867505 4.088324 17 O 4.825236 4.533313 3.728984 3.192415 3.633134 18 H 4.905570 4.189965 2.803579 2.178685 3.375359 19 H 4.090070 2.724760 2.194864 3.418404 4.594882 6 7 8 9 10 6 C 0.000000 7 H 2.162502 0.000000 8 H 3.412386 2.489099 0.000000 9 H 2.154462 4.307103 4.984457 0.000000 10 H 1.089736 2.481279 4.306799 2.483653 0.000000 11 C 3.767658 5.343561 4.624117 2.742259 4.648541 12 C 4.260350 4.680639 2.784293 4.607364 5.345279 13 H 4.906091 5.509756 3.635520 4.930596 5.986399 14 H 4.060802 5.914602 5.548163 2.457586 4.756285 15 S 4.631658 5.825293 4.836695 4.020513 5.501043 16 O 4.752638 5.400705 3.793171 4.765778 5.765732 17 O 4.421468 5.695313 5.249128 3.804290 5.084077 18 H 4.575922 5.984586 4.918448 3.641218 5.507195 19 H 4.852991 4.794056 2.517587 5.535611 5.919076 11 12 13 14 15 11 C 0.000000 12 C 2.742516 0.000000 13 H 2.728772 1.103185 0.000000 14 H 1.092776 3.834594 3.769074 0.000000 15 S 1.992514 2.784172 3.137253 2.577054 0.000000 16 O 2.649813 1.503278 2.077545 3.620983 1.633482 17 O 2.794563 3.850710 4.414125 3.013852 1.447939 18 H 1.095377 2.662071 2.210279 1.771053 2.513898 19 H 3.833543 1.101361 1.809963 4.923634 3.589905 16 17 18 19 16 O 0.000000 17 O 2.757287 0.000000 18 H 2.782596 3.643189 0.000000 19 H 2.044440 4.563189 3.731803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535126 0.8488282 0.7081482 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1354682128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= 0.000017 -0.000058 -0.000230 Rot= 1.000000 -0.000010 -0.000022 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.598051066399E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-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=9.77D-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=6.19D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000512004 -0.000160638 0.002716263 2 6 0.002134251 0.000827751 0.002569095 3 6 0.003939334 -0.003971686 -0.007455565 4 6 0.002553812 -0.003910061 -0.006993094 5 6 0.000181742 0.000152979 0.001976961 6 6 -0.002063761 0.001557247 0.001211708 7 1 0.000036663 0.000240836 0.000179113 8 1 0.000111070 0.000065801 0.000259926 9 1 -0.000212346 -0.000020410 0.000172295 10 1 -0.000067038 0.000044610 0.000132142 11 6 0.013265123 -0.001463606 -0.018224517 12 6 0.013923675 -0.007694444 -0.011849442 13 1 -0.000945614 0.000471155 -0.000384031 14 1 0.000855995 -0.000298557 -0.001460396 15 16 -0.011286722 -0.005390101 0.030226357 16 8 -0.015804159 0.014737319 0.005691384 17 8 -0.006360859 0.005886170 0.002362564 18 1 -0.000130129 -0.000695136 -0.000294284 19 1 0.000380966 -0.000379229 -0.000836478 ------------------------------------------------------------------- Cartesian Forces: Max 0.030226357 RMS 0.006944798 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 = 0.000005864 at pt 33 Maximum DWI gradient std dev = 0.004425274 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 = 0.26512 NET REACTION COORDINATE UP TO THIS POINT = 3.71836 # 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 -2.824038 0.143126 -0.727197 2 6 0 -1.944990 1.188014 -0.449220 3 6 0 -0.793302 0.948842 0.319676 4 6 0 -0.542398 -0.338489 0.838904 5 6 0 -1.458258 -1.377055 0.582941 6 6 0 -2.575593 -1.139908 -0.212206 7 1 0 -3.695672 0.312691 -1.356210 8 1 0 -2.127188 2.179785 -0.860123 9 1 0 -1.261958 -2.376181 0.967740 10 1 0 -3.256623 -1.956628 -0.449984 11 6 0 0.805788 -0.609913 1.373017 12 6 0 0.357903 1.896899 0.370115 13 1 0 0.709654 2.125228 1.392174 14 1 0 0.950696 -1.628966 1.744989 15 16 0 1.974058 -0.285786 -0.167800 16 8 0 1.507631 1.285504 -0.324280 17 8 0 1.741960 -1.347039 -1.127294 18 1 0 1.138291 0.080970 2.157930 19 1 0 0.207205 2.834026 -0.192773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393480 0.000000 3 C 2.422604 1.405272 0.000000 4 C 2.809004 2.440643 1.410593 0.000000 5 C 2.427502 2.807462 2.433366 1.408167 0.000000 6 C 1.404677 2.423439 2.796844 2.425075 1.391738 7 H 1.088190 2.157246 3.411310 3.896883 3.409043 8 H 2.156675 1.088874 2.164809 3.426361 3.896281 9 H 3.414647 3.895869 3.419855 2.164845 1.088512 10 H 2.161699 3.407220 3.886140 3.412715 2.153359 11 C 4.260704 3.757642 2.469076 1.475315 2.517664 12 C 3.795334 2.545024 1.492189 2.455048 3.750001 13 H 4.572465 3.363961 2.189295 2.818447 4.197700 14 H 4.847744 4.597273 3.423176 2.171555 2.686423 15 S 4.849600 4.196454 3.069238 2.710865 3.679032 16 O 4.497857 3.456256 2.412946 2.862337 4.087636 17 O 4.819648 4.525469 3.713804 3.178270 3.628663 18 H 4.901823 4.186813 2.804181 2.177267 3.368752 19 H 4.088396 2.721593 2.194889 3.419227 4.594421 6 7 8 9 10 6 C 0.000000 7 H 2.161797 0.000000 8 H 3.411924 2.488430 0.000000 9 H 2.155523 4.307406 4.984629 0.000000 10 H 1.089666 2.482704 4.307406 2.482872 0.000000 11 C 3.771945 5.344439 4.622951 2.749459 4.651898 12 C 4.262240 4.682028 2.787326 4.608722 5.346684 13 H 4.901836 5.499618 3.622635 4.932553 5.982177 14 H 4.062573 5.914068 5.546760 2.461358 4.756763 15 S 4.629344 5.823774 4.835139 4.016342 5.498306 16 O 4.750569 5.393107 3.781371 4.769473 5.764142 17 O 4.418320 5.689898 5.242152 3.804185 5.080962 18 H 4.571764 5.980809 4.917013 3.635291 5.501662 19 H 4.851443 4.789903 2.514513 5.536379 5.917316 11 12 13 14 15 11 C 0.000000 12 C 2.736881 0.000000 13 H 2.736897 1.104748 0.000000 14 H 1.094454 3.830588 3.778432 0.000000 15 S 1.960620 2.768650 3.137711 2.551502 0.000000 16 O 2.639319 1.475758 2.070777 3.617483 1.646510 17 O 2.769716 3.831576 4.412484 2.992590 1.449398 18 H 1.097254 2.665124 2.224658 1.769066 2.498407 19 H 3.830238 1.103522 1.807459 4.921991 3.585474 16 17 18 19 16 O 0.000000 17 O 2.762250 0.000000 18 H 2.783645 3.632675 0.000000 19 H 2.026406 4.550836 3.737920 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7615102 0.8518962 0.7091193 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4612241866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000019 -0.000064 -0.000247 Rot= 1.000000 -0.000022 -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) = -0.627876422066E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.80D-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=2.74D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.70D-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 -0.000573907 0.000335553 0.002632279 2 6 0.001506083 0.000539661 0.001778449 3 6 0.003772133 -0.003554868 -0.006709274 4 6 0.003150244 -0.003718787 -0.006829869 5 6 -0.000026094 -0.000332768 0.001411121 6 6 -0.001797097 0.001228548 0.001688685 7 1 -0.000028196 0.000213880 0.000239746 8 1 0.000057693 0.000077578 0.000272655 9 1 -0.000223196 -0.000029771 0.000201480 10 1 -0.000141325 0.000083487 0.000203449 11 6 0.009985327 -0.002208807 -0.014611146 12 6 0.006407489 -0.003242208 -0.007776147 13 1 -0.000676205 0.000366516 -0.000367305 14 1 0.000694908 -0.000369147 -0.001275393 15 16 -0.008070607 -0.004232166 0.026535041 16 8 -0.007641981 0.009389377 0.001304519 17 8 -0.006388205 0.006310777 0.002231565 18 1 -0.000045278 -0.000688486 -0.000305469 19 1 0.000038214 -0.000168367 -0.000624386 ------------------------------------------------------------------- Cartesian Forces: Max 0.026535041 RMS 0.005331987 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 = 0.000003910 at pt 33 Maximum DWI gradient std dev = 0.004974308 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 = 0.26448 NET REACTION COORDINATE UP TO THIS POINT = 3.98284 # 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 -2.824966 0.143780 -0.723617 2 6 0 -1.943323 1.188547 -0.447307 3 6 0 -0.788387 0.944193 0.310996 4 6 0 -0.537933 -0.343422 0.829588 5 6 0 -1.458366 -1.377803 0.584451 6 6 0 -2.577983 -1.138382 -0.209581 7 1 0 -3.696833 0.315934 -1.351716 8 1 0 -2.126713 2.181098 -0.855683 9 1 0 -1.265596 -2.376799 0.971157 10 1 0 -3.259653 -1.954940 -0.445887 11 6 0 0.817330 -0.613543 1.355573 12 6 0 0.363297 1.894563 0.361198 13 1 0 0.700679 2.130947 1.387182 14 1 0 0.960255 -1.635435 1.725875 15 16 0 1.970862 -0.287633 -0.155113 16 8 0 1.502791 1.293174 -0.324450 17 8 0 1.735298 -1.340340 -1.125154 18 1 0 1.137792 0.070144 2.154270 19 1 0 0.206029 2.832277 -0.201708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394697 0.000000 3 C 2.420483 1.403072 0.000000 4 C 2.807192 2.439777 1.410539 0.000000 5 C 2.427725 2.808177 2.432142 1.406141 0.000000 6 C 1.403271 2.423614 2.794776 2.423559 1.393324 7 H 1.088255 2.157361 3.408574 3.895059 3.410018 8 H 2.157699 1.088834 2.163837 3.426013 3.896980 9 H 3.414266 3.896544 3.419435 2.164291 1.088438 10 H 2.161182 3.407967 3.883942 3.410511 2.153908 11 C 4.261794 3.757541 2.469010 1.478636 2.521411 12 C 3.795666 2.544137 1.494021 2.457679 3.751890 13 H 4.564480 3.353240 2.187208 2.822689 4.197283 14 H 4.847010 4.596559 3.422588 2.171910 2.686810 15 S 4.848637 4.193487 3.057468 2.695701 3.673558 16 O 4.495544 3.449890 2.403138 2.859162 4.090070 17 O 4.812468 4.515196 3.694673 3.159501 3.622657 18 H 4.898071 4.184770 2.805671 2.175747 3.361684 19 H 4.085014 2.716962 2.194673 3.420836 4.594892 6 7 8 9 10 6 C 0.000000 7 H 2.161327 0.000000 8 H 3.411750 2.488003 0.000000 9 H 2.156429 4.307839 4.985308 0.000000 10 H 1.089624 2.483651 4.307934 2.482387 0.000000 11 C 3.775356 5.345186 4.622452 2.755980 4.654717 12 C 4.263293 4.680897 2.786225 4.611928 5.347506 13 H 4.897734 5.489440 3.609309 4.935493 5.978198 14 H 4.063518 5.913364 5.546146 2.464473 4.756706 15 S 4.628038 5.823995 4.834828 4.013447 5.497522 16 O 4.751671 5.389467 3.774111 4.776114 5.765923 17 O 4.414007 5.683540 5.233381 3.804489 5.078255 18 H 4.566762 5.977119 4.916598 3.628162 5.495389 19 H 4.849425 4.784018 2.508666 5.538571 5.915067 11 12 13 14 15 11 C 0.000000 12 C 2.735969 0.000000 13 H 2.747150 1.105599 0.000000 14 H 1.096272 3.831395 3.790478 0.000000 15 S 1.928478 2.759135 3.137127 2.525076 0.000000 16 O 2.632092 1.459530 2.067591 3.615927 1.657323 17 O 2.743157 3.815263 4.408186 2.969199 1.450746 18 H 1.099109 2.672724 2.241963 1.767496 2.480979 19 H 3.830469 1.104945 1.805855 4.923909 3.584780 16 17 18 19 16 O 0.000000 17 O 2.762351 0.000000 18 H 2.788024 3.619545 0.000000 19 H 2.016307 4.538959 3.748091 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7696402 0.8547911 0.7098295 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7511733506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000096 -0.000080 -0.000222 Rot= 1.000000 -0.000036 -0.000058 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.650129720593E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-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=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.49D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-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 -0.000759578 0.000573835 0.002477132 2 6 0.000926682 0.000230998 0.001021880 3 6 0.003252746 -0.003054007 -0.005742380 4 6 0.003169369 -0.003357201 -0.006430183 5 6 -0.000109991 -0.000691555 0.000773592 6 6 -0.001634733 0.000952038 0.002033927 7 1 -0.000103516 0.000175755 0.000296186 8 1 0.000007741 0.000072558 0.000259222 9 1 -0.000208933 -0.000034123 0.000199412 10 1 -0.000214845 0.000114842 0.000283788 11 6 0.006503040 -0.002860689 -0.010209257 12 6 0.001921738 -0.000490702 -0.005193851 13 1 -0.000454886 0.000297302 -0.000327406 14 1 0.000458529 -0.000424094 -0.001008638 15 16 -0.004094475 -0.002831110 0.021638546 16 8 -0.002210166 0.005623347 -0.001241150 17 8 -0.006246268 0.006430573 0.001843884 18 1 -0.000057827 -0.000675492 -0.000198592 19 1 -0.000144629 -0.000052277 -0.000476113 ------------------------------------------------------------------- Cartesian Forces: Max 0.021638546 RMS 0.004053952 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 = 0.000002045 at pt 33 Maximum DWI gradient std dev = 0.004034984 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 = 0.26426 NET REACTION COORDINATE UP TO THIS POINT = 4.24711 # 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 -2.826632 0.144833 -0.719207 2 6 0 -1.942049 1.188717 -0.446029 3 6 0 -0.782981 0.939058 0.301340 4 6 0 -0.532531 -0.349125 0.818409 5 6 0 -1.458601 -1.379299 0.585269 6 6 0 -2.581001 -1.136839 -0.205681 7 1 0 -3.699950 0.319366 -1.344730 8 1 0 -2.126996 2.182530 -0.850548 9 1 0 -1.269798 -2.377743 0.975118 10 1 0 -3.265100 -1.952251 -0.438864 11 6 0 0.826434 -0.619254 1.340726 12 6 0 0.365065 1.894684 0.352802 13 1 0 0.692725 2.137073 1.380870 14 1 0 0.967411 -1.644741 1.706925 15 16 0 1.969396 -0.289052 -0.141937 16 8 0 1.501827 1.299286 -0.326808 17 8 0 1.726883 -1.331547 -1.123026 18 1 0 1.135908 0.056343 2.152626 19 1 0 0.202346 2.831575 -0.211333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395281 0.000000 3 C 2.418434 1.401545 0.000000 4 C 2.805559 2.439365 1.410496 0.000000 5 C 2.428197 2.809270 2.431430 1.404713 0.000000 6 C 1.402400 2.423682 2.792721 2.421877 1.394335 7 H 1.088313 2.157232 3.406211 3.893404 3.410865 8 H 2.158460 1.088809 2.163203 3.425932 3.898069 9 H 3.414361 3.897591 3.419376 2.164120 1.088357 10 H 2.160696 3.408254 3.881815 3.408473 2.154197 11 C 4.262868 3.758424 2.469590 1.480733 2.523840 12 C 3.794485 2.541514 1.494617 2.461127 3.754832 13 H 4.556887 3.343497 2.185940 2.828213 4.198339 14 H 4.845973 4.596591 3.422799 2.172074 2.685909 15 S 4.850092 4.192335 3.046363 2.680581 3.669964 16 O 4.496921 3.447712 2.396806 2.857865 4.095221 17 O 4.803881 4.502345 3.672041 3.136762 3.614950 18 H 4.894587 4.184388 2.808661 2.174449 3.353976 19 H 4.080592 2.711548 2.194384 3.423048 4.596169 6 7 8 9 10 6 C 0.000000 7 H 2.161021 0.000000 8 H 3.411771 2.487927 0.000000 9 H 2.157170 4.308333 4.986375 0.000000 10 H 1.089616 2.483935 4.308269 2.482261 0.000000 11 C 3.777550 5.346105 4.623248 2.760461 4.656659 12 C 4.263958 4.678417 2.782314 4.616675 5.348247 13 H 4.894172 5.479831 3.596125 4.939605 5.974812 14 H 4.062912 5.912239 5.546532 2.465347 4.755326 15 S 4.629139 5.827381 4.836453 4.012832 5.500396 16 O 4.755929 5.390259 3.771310 4.785129 5.771364 17 O 4.408775 5.676723 5.222582 3.804843 5.076736 18 H 4.560780 5.973793 4.917954 3.619216 5.488091 19 H 4.847201 4.777415 2.501138 5.541828 5.912693 11 12 13 14 15 11 C 0.000000 12 C 2.740208 0.000000 13 H 2.759860 1.105910 0.000000 14 H 1.097998 3.837186 3.805769 0.000000 15 S 1.900970 2.754515 3.136066 2.502031 0.000000 16 O 2.630137 1.452101 2.067050 3.617868 1.666019 17 O 2.718132 3.800156 4.401170 2.946780 1.451944 18 H 1.100630 2.685715 2.263064 1.766558 2.465567 19 H 3.834917 1.105662 1.804969 4.929750 3.586864 16 17 18 19 16 O 0.000000 17 O 2.757879 0.000000 18 H 2.797570 3.606298 0.000000 19 H 2.012434 4.526255 3.763210 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7774223 0.8571187 0.7101608 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9795284881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000213 -0.000117 -0.000152 Rot= 1.000000 -0.000039 -0.000072 0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.666992353366E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-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 -0.001034498 0.000571563 0.002309567 2 6 0.000512111 -0.000043077 0.000435428 3 6 0.002627149 -0.002509383 -0.004805179 4 6 0.002646224 -0.002871174 -0.005663946 5 6 -0.000133480 -0.000872513 0.000156167 6 6 -0.001641130 0.000715982 0.002174313 7 1 -0.000169215 0.000139402 0.000336706 8 1 -0.000022605 0.000048428 0.000210413 9 1 -0.000170651 -0.000037613 0.000152030 10 1 -0.000269532 0.000128438 0.000348382 11 6 0.003486601 -0.003193243 -0.005973860 12 6 0.000379338 0.000366188 -0.004067872 13 1 -0.000306360 0.000246342 -0.000302551 14 1 0.000216473 -0.000433921 -0.000725750 15 16 -0.000331095 -0.001364595 0.016497796 16 8 0.000378492 0.003485244 -0.001912163 17 8 -0.005855474 0.006299917 0.001279264 18 1 -0.000143759 -0.000645620 -0.000035808 19 1 -0.000168590 -0.000030365 -0.000412938 ------------------------------------------------------------------- Cartesian Forces: Max 0.016497796 RMS 0.003084283 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 = 0.000001047 at pt 33 Maximum DWI gradient std dev = 0.003709025 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 = 0.26444 NET REACTION COORDINATE UP TO THIS POINT = 4.51155 # 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 -2.829446 0.146026 -0.713905 2 6 0 -1.941178 1.188350 -0.445548 3 6 0 -0.777450 0.933681 0.290976 4 6 0 -0.527154 -0.355229 0.806288 5 6 0 -1.458986 -1.381457 0.585001 6 6 0 -2.585056 -1.135381 -0.200589 7 1 0 -3.705531 0.322921 -1.334961 8 1 0 -2.127841 2.183558 -0.845766 9 1 0 -1.273930 -2.379143 0.978349 10 1 0 -3.273295 -1.948782 -0.428614 11 6 0 0.832043 -0.626803 1.330448 12 6 0 0.365603 1.895481 0.343798 13 1 0 0.685660 2.143471 1.373023 14 1 0 0.970705 -1.656427 1.690045 15 16 0 1.970384 -0.289667 -0.129282 16 8 0 1.503684 1.304206 -0.330026 17 8 0 1.717034 -1.320641 -1.121350 18 1 0 1.130991 0.039964 2.154788 19 1 0 0.198249 2.830540 -0.222761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395519 0.000000 3 C 2.416789 1.400566 0.000000 4 C 2.804066 2.439096 1.410490 0.000000 5 C 2.428687 2.810418 2.431215 1.403718 0.000000 6 C 1.401864 2.423697 2.791073 2.420206 1.394897 7 H 1.088360 2.157073 3.404461 3.891903 3.411469 8 H 2.158975 1.088787 2.162852 3.425919 3.899205 9 H 3.414650 3.898680 3.419616 2.164141 1.088276 10 H 2.160235 3.408287 3.880160 3.406711 2.154295 11 C 4.264170 3.760278 2.471048 1.481861 2.524680 12 C 3.793107 2.538570 1.494798 2.465078 3.758408 13 H 4.549837 3.334627 2.185203 2.834715 4.200667 14 H 4.844477 4.597018 3.423755 2.172033 2.683306 15 S 4.854893 4.193432 3.037069 2.667825 3.669167 16 O 4.501639 3.448744 2.393012 2.858188 4.102130 17 O 4.794539 4.487121 3.646791 3.111943 3.605889 18 H 4.891391 4.185541 2.813303 2.173494 3.345542 19 H 4.076122 2.706209 2.194080 3.425533 4.597807 6 7 8 9 10 6 C 0.000000 7 H 2.160765 0.000000 8 H 3.411840 2.488049 0.000000 9 H 2.157752 4.308740 4.987464 0.000000 10 H 1.089629 2.483732 4.308401 2.482381 0.000000 11 C 3.778795 5.347519 4.625467 2.762207 4.657867 12 C 4.264841 4.676036 2.777645 4.622027 5.349445 13 H 4.891289 5.470844 3.583353 4.944673 5.972081 14 H 4.060717 5.910640 5.547685 2.463172 4.752444 15 S 4.633827 5.834804 4.840004 4.014764 5.508034 16 O 4.762996 5.395251 3.771898 4.795210 5.780240 17 O 4.403419 5.670197 5.209455 3.804606 5.077187 18 H 4.553925 5.970792 4.921210 3.608286 5.479672 19 H 4.845183 4.771230 2.493474 5.545337 5.910660 11 12 13 14 15 11 C 0.000000 12 C 2.748265 0.000000 13 H 2.774465 1.106002 0.000000 14 H 1.099392 3.846372 3.823738 0.000000 15 S 1.881567 2.752090 3.134899 2.485426 0.000000 16 O 2.633832 1.448748 2.067342 3.623548 1.672883 17 O 2.697394 3.783710 4.391548 2.928088 1.453029 18 H 1.101582 2.703414 2.287842 1.766187 2.455649 19 H 3.842834 1.106043 1.804483 4.938460 3.589553 16 17 18 19 16 O 0.000000 17 O 2.749824 0.000000 18 H 2.812741 3.595521 0.000000 19 H 2.011308 4.510706 3.782864 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7848260 0.8585530 0.7100683 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1411363862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000343 -0.000172 -0.000073 Rot= 1.000000 -0.000029 -0.000078 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.680144819645E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.01D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.37D-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 -0.001316305 0.000469647 0.002179489 2 6 0.000266509 -0.000273489 0.000026451 3 6 0.002058073 -0.002049604 -0.004031944 4 6 0.001898289 -0.002353735 -0.004610668 5 6 -0.000190476 -0.000899593 -0.000337303 6 6 -0.001763080 0.000507538 0.002131032 7 1 -0.000211363 0.000115912 0.000358101 8 1 -0.000027060 0.000014679 0.000136097 9 1 -0.000122596 -0.000045160 0.000073231 10 1 -0.000294097 0.000125710 0.000374941 11 6 0.001448825 -0.003071704 -0.002910625 12 6 0.000180292 0.000249399 -0.003587271 13 1 -0.000219367 0.000198635 -0.000287768 14 1 0.000046600 -0.000387771 -0.000496888 15 16 0.002247012 -0.000195843 0.012221097 16 8 0.001537128 0.002187882 -0.001633666 17 8 -0.005195147 0.006050585 0.000707126 18 1 -0.000226897 -0.000585461 0.000084952 19 1 -0.000116341 -0.000057627 -0.000396385 ------------------------------------------------------------------- Cartesian Forces: Max 0.012221097 RMS 0.002419793 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 = 0.000000395 at pt 33 Maximum DWI gradient std dev = 0.003713864 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 = 0.26448 NET REACTION COORDINATE UP TO THIS POINT = 4.77603 # 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 -2.833613 0.147189 -0.707752 2 6 0 -1.940640 1.187321 -0.445933 3 6 0 -0.772167 0.928239 0.280302 4 6 0 -0.522666 -0.361282 0.794583 5 6 0 -1.459671 -1.384026 0.583561 6 6 0 -2.590374 -1.134128 -0.194666 7 1 0 -3.713513 0.326680 -1.322704 8 1 0 -2.128676 2.183676 -0.842591 9 1 0 -1.277427 -2.381120 0.979538 10 1 0 -3.283801 -1.944991 -0.415959 11 6 0 0.834458 -0.635091 1.324598 12 6 0 0.366251 1.895683 0.333909 13 1 0 0.679224 2.149700 1.363899 14 1 0 0.970637 -1.668882 1.676071 15 16 0 1.973592 -0.289439 -0.117733 16 8 0 1.507773 1.307919 -0.332966 17 8 0 1.706662 -1.307962 -1.120465 18 1 0 1.123103 0.022700 2.160265 19 1 0 0.195247 2.828167 -0.236347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395644 0.000000 3 C 2.415750 1.399954 0.000000 4 C 2.802861 2.438791 1.410532 0.000000 5 C 2.428956 2.811230 2.431296 1.403038 0.000000 6 C 1.401498 2.423718 2.790130 2.418950 1.395197 7 H 1.088396 2.156968 3.403384 3.890720 3.411769 8 H 2.159258 1.088769 2.162667 3.425846 3.899997 9 H 3.414823 3.899435 3.419953 2.164167 1.088213 10 H 2.159868 3.408277 3.879244 3.405497 2.154338 11 C 4.265812 3.762596 2.473014 1.482455 2.524493 12 C 3.792284 2.536075 1.494931 2.469066 3.762022 13 H 4.543326 3.326463 2.184648 2.841424 4.203692 14 H 4.842835 4.597426 3.424992 2.171818 2.679761 15 S 4.862920 4.196397 3.029911 2.658719 3.671135 16 O 4.509478 3.452370 2.391313 2.860119 4.110026 17 O 4.785592 4.470374 3.620405 3.087639 3.596548 18 H 4.888417 4.187497 2.818920 2.172805 3.337004 19 H 4.072328 2.701540 2.193751 3.427944 4.599301 6 7 8 9 10 6 C 0.000000 7 H 2.160526 0.000000 8 H 3.411860 2.488102 0.000000 9 H 2.158142 4.308946 4.988200 0.000000 10 H 1.089638 2.483411 4.308389 2.482571 0.000000 11 C 3.779771 5.349509 4.628425 2.761837 4.658909 12 C 4.266236 4.674464 2.773401 4.627047 5.351257 13 H 4.889061 5.462360 3.571282 4.950207 5.969921 14 H 4.057883 5.908992 5.549018 2.458909 4.749007 15 S 4.642112 5.845915 4.844618 4.018490 5.519961 16 O 4.772580 5.404095 3.774974 4.805103 5.792019 17 O 4.399073 5.664915 5.194090 3.803481 5.080045 18 H 4.546851 5.967942 4.925548 3.596527 5.470789 19 H 4.843676 4.766132 2.486668 5.548317 5.909236 11 12 13 14 15 11 C 0.000000 12 C 2.757807 0.000000 13 H 2.789391 1.106055 0.000000 14 H 1.100365 3.856528 3.842388 0.000000 15 S 1.870140 2.749961 3.133692 2.475180 0.000000 16 O 2.641242 1.446810 2.067472 3.631266 1.677756 17 O 2.681759 3.765003 4.379855 2.914208 1.453999 18 H 1.101973 2.723320 2.314165 1.766109 2.451539 19 H 3.852180 1.106327 1.804256 4.947931 3.591106 16 17 18 19 16 O 0.000000 17 O 2.739077 0.000000 18 H 2.831248 3.588091 0.000000 19 H 2.010774 4.491503 3.804643 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7921707 0.8589651 0.7095782 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2455169466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000435 -0.000219 -0.000030 Rot= 1.000000 -0.000010 -0.000078 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.690908736375E-01 A.U. after 16 cycles NFock= 15 Conv=0.78D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.66D-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=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001536885 0.000376632 0.002083299 2 6 0.000130439 -0.000455492 -0.000253668 3 6 0.001595801 -0.001729420 -0.003424682 4 6 0.001235952 -0.001906009 -0.003563933 5 6 -0.000291703 -0.000840540 -0.000630664 6 6 -0.001878191 0.000348866 0.001991282 7 1 -0.000230504 0.000104313 0.000363883 8 1 -0.000014707 -0.000015850 0.000058403 9 1 -0.000083016 -0.000055593 -0.000002423 10 1 -0.000291261 0.000114196 0.000364975 11 6 0.000392163 -0.002610558 -0.001278725 12 6 0.000274896 -0.000080939 -0.003265265 13 1 -0.000172806 0.000156641 -0.000272242 14 1 -0.000030537 -0.000310044 -0.000342683 15 16 0.003410881 0.000420809 0.009268907 16 8 0.002159326 0.001325219 -0.001073212 17 8 -0.004354789 0.005742518 0.000236384 18 1 -0.000257471 -0.000492146 0.000126488 19 1 -0.000057590 -0.000092604 -0.000386124 ------------------------------------------------------------------- Cartesian Forces: Max 0.009268907 RMS 0.002004266 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 = 0.000000084 at pt 32 Maximum DWI gradient std dev = 0.003852107 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 = 0.26486 NET REACTION COORDINATE UP TO THIS POINT = 5.04089 # 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 -2.839072 0.148294 -0.700865 2 6 0 -1.940351 1.185627 -0.447152 3 6 0 -0.767350 0.922774 0.269619 4 6 0 -0.519341 -0.367049 0.784042 5 6 0 -1.460793 -1.386765 0.581255 6 6 0 -2.596848 -1.133089 -0.188249 7 1 0 -3.723466 0.330730 -1.308506 8 1 0 -2.129019 2.182699 -0.841693 9 1 0 -1.280229 -2.383669 0.978380 10 1 0 -3.295783 -1.941222 -0.402048 11 6 0 0.834845 -0.642985 1.321490 12 6 0 0.367298 1.894915 0.323368 13 1 0 0.673001 2.155556 1.353971 14 1 0 0.968832 -1.680487 1.664790 15 16 0 1.978159 -0.288711 -0.107250 16 8 0 1.513743 1.310521 -0.334929 17 8 0 1.696741 -1.294015 -1.120508 18 1 0 1.113580 0.006494 2.167043 19 1 0 0.193688 2.824236 -0.251735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395754 0.000000 3 C 2.415303 1.399566 0.000000 4 C 2.802085 2.438424 1.410596 0.000000 5 C 2.428969 2.811548 2.431450 1.402596 0.000000 6 C 1.401210 2.423730 2.789853 2.418306 1.395389 7 H 1.088422 2.156914 3.402883 3.889996 3.411843 8 H 2.159354 1.088765 2.162538 3.425681 3.900305 9 H 3.414775 3.899715 3.420227 2.164134 1.088177 10 H 2.159619 3.408286 3.878992 3.404917 2.154413 11 C 4.267752 3.764789 2.474886 1.482839 2.524106 12 C 3.792169 2.534174 1.495117 2.472818 3.765348 13 H 4.537191 3.318798 2.184074 2.847812 4.206923 14 H 4.841580 4.597637 3.426047 2.171519 2.676453 15 S 4.873301 4.200468 3.024491 2.652931 3.675071 16 O 4.520141 3.458173 2.391487 2.863523 4.118568 17 O 4.778070 4.453142 3.594210 3.065550 3.588122 18 H 4.885536 4.189376 2.824479 2.172247 3.329157 19 H 4.069400 2.697656 2.193391 3.430094 4.600403 6 7 8 9 10 6 C 0.000000 7 H 2.160327 0.000000 8 H 3.411789 2.487963 0.000000 9 H 2.158346 4.308969 4.988469 0.000000 10 H 1.089632 2.483213 4.308288 2.482699 0.000000 11 C 3.781009 5.351934 4.631235 2.760660 4.660267 12 C 4.268106 4.673761 2.769799 4.631379 5.353535 13 H 4.887283 5.454144 3.559915 4.955879 5.968118 14 H 4.055549 5.907889 5.550076 2.454364 4.746235 15 S 4.652981 5.859629 4.849349 4.023001 5.534633 16 O 4.784318 5.416290 3.779844 4.814364 5.806020 17 O 4.396580 5.661606 5.177037 3.801977 5.085308 18 H 4.540190 5.965030 4.929788 3.585543 5.462262 19 H 4.842680 4.762187 2.480844 5.550486 5.908349 11 12 13 14 15 11 C 0.000000 12 C 2.766908 0.000000 13 H 2.803405 1.106133 0.000000 14 H 1.101008 3.865845 3.859967 0.000000 15 S 1.863860 2.747459 3.132578 2.468989 0.000000 16 O 2.649681 1.445409 2.067200 3.638947 1.680792 17 O 2.670216 3.744525 4.366993 2.904668 1.454828 18 H 1.102033 2.742664 2.339586 1.766101 2.450929 19 H 3.861055 1.106582 1.804208 4.956456 3.591053 16 17 18 19 16 O 0.000000 17 O 2.726578 0.000000 18 H 2.849646 3.583210 0.000000 19 H 2.010175 4.469220 3.825750 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7998166 0.8584810 0.7087635 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3104861570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000476 -0.000236 -0.000029 Rot= 1.000000 0.000015 -0.000076 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.700112710441E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001661088 0.000317820 0.001992812 2 6 0.000048029 -0.000575427 -0.000440634 3 6 0.001238692 -0.001506196 -0.002955217 4 6 0.000761385 -0.001563407 -0.002745072 5 6 -0.000392699 -0.000751482 -0.000731606 6 6 -0.001912589 0.000251200 0.001837153 7 1 -0.000233156 0.000097539 0.000358838 8 1 0.000000314 -0.000037778 -0.000004915 9 1 -0.000059240 -0.000061875 -0.000051314 10 1 -0.000273253 0.000100186 0.000337732 11 6 -0.000060940 -0.002053191 -0.000593708 12 6 0.000342832 -0.000330626 -0.002972472 13 1 -0.000151584 0.000126759 -0.000255145 14 1 -0.000050419 -0.000233162 -0.000240229 15 16 0.003636462 0.000557642 0.007333684 16 8 0.002495441 0.000795464 -0.000484372 17 8 -0.003465297 0.005369013 -0.000132207 18 1 -0.000246041 -0.000384749 0.000116690 19 1 -0.000016850 -0.000117730 -0.000370020 ------------------------------------------------------------------- Cartesian Forces: Max 0.007333684 RMS 0.001720356 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 = 0.004220810 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 = 0.26524 NET REACTION COORDINATE UP TO THIS POINT = 5.30613 # 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 -2.845607 0.149370 -0.693359 2 6 0 -1.940269 1.183377 -0.449116 3 6 0 -0.763038 0.917281 0.258974 4 6 0 -0.517041 -0.372511 0.774618 5 6 0 -1.462394 -1.389534 0.578519 6 6 0 -2.604226 -1.132187 -0.181458 7 1 0 -3.734915 0.335061 -1.292817 8 1 0 -2.128780 2.180731 -0.843053 9 1 0 -1.282633 -2.386625 0.975501 10 1 0 -3.308610 -1.937577 -0.387492 11 6 0 0.834156 -0.649951 1.319631 12 6 0 0.368606 1.893328 0.312413 13 1 0 0.666472 2.161228 1.343573 14 1 0 0.966453 -1.690471 1.655789 15 16 0 1.983348 -0.287894 -0.097583 16 8 0 1.521237 1.312333 -0.335535 17 8 0 1.687914 -1.279250 -1.121520 18 1 0 1.103525 -0.007535 2.173506 19 1 0 0.193280 2.818969 -0.268533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395873 0.000000 3 C 2.415309 1.399311 0.000000 4 C 2.801702 2.438010 1.410662 0.000000 5 C 2.428822 2.811453 2.431585 1.402314 0.000000 6 C 1.400962 2.423699 2.790031 2.418166 1.395555 7 H 1.088439 2.156901 3.402806 3.889686 3.411814 8 H 2.159323 1.088778 2.162411 3.425435 3.900222 9 H 3.414564 3.899607 3.420407 2.164056 1.088163 10 H 2.159462 3.408300 3.879185 3.404819 2.154540 11 C 4.269859 3.766563 2.476336 1.483154 2.523960 12 C 3.792641 2.532757 1.495372 2.476293 3.768362 13 H 4.531154 3.311348 2.183405 2.853813 4.210141 14 H 4.841003 4.597680 3.426748 2.171229 2.674018 15 S 4.885177 4.205114 3.020300 2.649498 3.680199 16 O 4.533193 3.465768 2.393202 2.868050 4.127667 17 O 4.772534 4.436256 3.568988 3.046201 3.581443 18 H 4.882538 4.190597 2.829271 2.171711 3.322325 19 H 4.067194 2.694403 2.192994 3.431948 4.601115 6 7 8 9 10 6 C 0.000000 7 H 2.160183 0.000000 8 H 3.411624 2.487660 0.000000 9 H 2.158420 4.308889 4.988370 0.000000 10 H 1.089615 2.483190 4.308131 2.482736 0.000000 11 C 3.782630 5.354582 4.633460 2.759576 4.662056 12 C 4.270289 4.673739 2.766702 4.635112 5.356082 13 H 4.885669 5.445883 3.548964 4.961598 5.966412 14 H 4.054245 5.907615 5.550755 2.450675 4.744705 15 S 4.665372 5.874962 4.853806 4.027755 5.550704 16 O 4.797797 5.431259 3.786068 4.823151 5.821686 17 O 4.396340 5.660602 5.159085 3.801043 5.092881 18 H 4.534105 5.961817 4.933146 3.576175 5.454421 19 H 4.842030 4.759167 2.475760 5.551950 5.907802 11 12 13 14 15 11 C 0.000000 12 C 2.774796 0.000000 13 H 2.816277 1.106248 0.000000 14 H 1.101447 3.873718 3.875958 0.000000 15 S 1.860167 2.744671 3.131979 2.464875 0.000000 16 O 2.657482 1.444281 2.066554 3.645543 1.682527 17 O 2.661605 3.723169 4.353954 2.898802 1.455511 18 H 1.101980 2.759901 2.362909 1.766095 2.451640 19 H 3.868642 1.106819 1.804277 4.963452 3.589731 16 17 18 19 16 O 0.000000 17 O 2.713274 0.000000 18 H 2.865628 3.579940 0.000000 19 H 2.009455 4.444875 3.844636 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8078628 0.8573035 0.7076862 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3490184402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000493 -0.000227 -0.000047 Rot= 1.000000 0.000042 -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) = -0.708163466708E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.12D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001686130 0.000280721 0.001888705 2 6 -0.000013791 -0.000631885 -0.000557038 3 6 0.000967654 -0.001329890 -0.002598518 4 6 0.000449962 -0.001304959 -0.002180512 5 6 -0.000467501 -0.000655063 -0.000701009 6 6 -0.001867101 0.000199348 0.001706221 7 1 -0.000224273 0.000090786 0.000345906 8 1 0.000009794 -0.000051429 -0.000047768 9 1 -0.000048244 -0.000060799 -0.000071166 10 1 -0.000249966 0.000087750 0.000309035 11 6 -0.000239453 -0.001560260 -0.000346977 12 6 0.000343793 -0.000454372 -0.002692509 13 1 -0.000145683 0.000109156 -0.000238575 14 1 -0.000049700 -0.000171249 -0.000167532 15 16 0.003428256 0.000430762 0.005972202 16 8 0.002621923 0.000507626 0.000061106 17 8 -0.002617754 0.004930924 -0.000421128 18 1 -0.000218814 -0.000285546 0.000089010 19 1 0.000007028 -0.000131621 -0.000349449 ------------------------------------------------------------------- Cartesian Forces: Max 0.005972202 RMS 0.001498250 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 = 0.004549771 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 = 0.26541 NET REACTION COORDINATE UP TO THIS POINT = 5.57154 # 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 -2.852945 0.150433 -0.685362 2 6 0 -1.940400 1.180722 -0.451717 3 6 0 -0.759192 0.911783 0.248280 4 6 0 -0.515525 -0.377697 0.765967 5 6 0 -1.464458 -1.392241 0.575740 6 6 0 -2.612258 -1.131335 -0.174275 7 1 0 -3.747413 0.339570 -1.276018 8 1 0 -2.128152 2.177991 -0.846300 9 1 0 -1.284972 -2.389737 0.971816 10 1 0 -3.321943 -1.934021 -0.372405 11 6 0 0.832886 -0.655931 1.318203 12 6 0 0.369954 1.891218 0.301198 13 1 0 0.659166 2.167057 1.332890 14 1 0 0.963932 -1.698742 1.648729 15 16 0 1.988730 -0.287266 -0.088588 16 8 0 1.529898 1.313691 -0.334548 17 8 0 1.680556 -1.264051 -1.123502 18 1 0 1.093466 -0.019103 2.178898 19 1 0 0.193663 2.812673 -0.286502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396002 0.000000 3 C 2.415604 1.399134 0.000000 4 C 2.801572 2.437559 1.410720 0.000000 5 C 2.428603 2.811107 2.431698 1.402127 0.000000 6 C 1.400739 2.423628 2.790472 2.418329 1.395721 7 H 1.088449 2.156919 3.402995 3.889636 3.411753 8 H 2.159217 1.088803 2.162277 3.425130 3.899903 9 H 3.414270 3.899258 3.420524 2.163961 1.088159 10 H 2.159363 3.408310 3.879632 3.404999 2.154705 11 C 4.271983 3.767894 2.477332 1.483439 2.524122 12 C 3.793509 2.531684 1.495682 2.479529 3.771147 13 H 4.524935 3.303850 2.182620 2.859559 4.213272 14 H 4.841072 4.597644 3.427135 2.170995 2.672513 15 S 4.897911 4.210097 3.016997 2.647591 3.686030 16 O 4.548137 3.474821 2.396070 2.873270 4.137253 17 O 4.769210 4.420354 3.545195 3.029602 3.577006 18 H 4.879230 4.190950 2.833051 2.171132 3.316414 19 H 4.065517 2.691614 2.192557 3.433526 4.601535 6 7 8 9 10 6 C 0.000000 7 H 2.160087 0.000000 8 H 3.411395 2.487258 0.000000 9 H 2.158423 4.308769 4.988050 0.000000 10 H 1.089593 2.483296 4.307941 2.482712 0.000000 11 C 3.784510 5.357251 4.635077 2.758874 4.664148 12 C 4.272645 4.674177 2.763969 4.638436 5.358760 13 H 4.883969 5.437283 3.538097 4.967335 5.964571 14 H 4.053940 5.908099 5.551145 2.448112 4.744372 15 S 4.678556 5.891201 4.858018 4.032613 5.567370 16 O 4.812618 5.448420 3.793447 4.831714 5.838615 17 O 4.398511 5.661953 5.141085 3.801563 5.102745 18 H 4.528451 5.958120 4.935369 3.568461 5.447191 19 H 4.841589 4.756832 2.471238 5.552908 5.907450 11 12 13 14 15 11 C 0.000000 12 C 2.781470 0.000000 13 H 2.828367 1.106400 0.000000 14 H 1.101760 3.880266 3.890635 0.000000 15 S 1.857674 2.741926 3.132418 2.461859 0.000000 16 O 2.663986 1.443322 2.065614 3.650816 1.683474 17 O 2.655236 3.701779 4.341613 2.896165 1.456066 18 H 1.101929 2.774627 2.384039 1.766081 2.452530 19 H 3.874906 1.107045 1.804423 4.969034 3.587625 16 17 18 19 16 O 0.000000 17 O 2.699981 0.000000 18 H 2.878233 3.577767 0.000000 19 H 2.008676 4.419400 3.860932 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8161916 0.8556010 0.7063852 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3669116976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000506 -0.000203 -0.000064 Rot= 1.000000 0.000072 -0.000074 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.715276765530E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.95D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.10D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001633141 0.000251668 0.001764400 2 6 -0.000068114 -0.000639317 -0.000621261 3 6 0.000760934 -0.001175356 -0.002324729 4 6 0.000252946 -0.001100460 -0.001803721 5 6 -0.000514515 -0.000556305 -0.000598876 6 6 -0.001770724 0.000174354 0.001603701 7 1 -0.000207750 0.000082602 0.000326537 8 1 0.000012390 -0.000058561 -0.000072540 9 1 -0.000044653 -0.000054110 -0.000070070 10 1 -0.000226084 0.000078403 0.000285063 11 6 -0.000308161 -0.001183384 -0.000273978 12 6 0.000298588 -0.000482882 -0.002428638 13 1 -0.000147682 0.000099916 -0.000224233 14 1 -0.000045364 -0.000125809 -0.000115498 15 16 0.003067568 0.000217257 0.004916138 16 8 0.002601791 0.000364727 0.000541442 17 8 -0.001858904 0.004451001 -0.000636923 18 1 -0.000189731 -0.000206075 0.000060200 19 1 0.000020606 -0.000137666 -0.000327014 ------------------------------------------------------------------- Cartesian Forces: Max 0.004916138 RMS 0.001312069 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 = 0.005013955 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 = 0.26547 NET REACTION COORDINATE UP TO THIS POINT = 5.83701 # 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 -2.860824 0.151474 -0.677023 2 6 0 -1.940773 1.177800 -0.454855 3 6 0 -0.755764 0.906321 0.237444 4 6 0 -0.514585 -0.382618 0.757771 5 6 0 -1.466955 -1.394803 0.573206 6 6 0 -2.620757 -1.130468 -0.166637 7 1 0 -3.760553 0.344120 -1.258490 8 1 0 -2.127407 2.174696 -0.850996 9 1 0 -1.287496 -2.392758 0.968135 10 1 0 -3.335620 -1.930480 -0.356680 11 6 0 0.831256 -0.661093 1.316796 12 6 0 0.371159 1.888856 0.289822 13 1 0 0.650748 2.173341 1.322012 14 1 0 0.961326 -1.705553 1.643228 15 16 0 1.994085 -0.286950 -0.080229 16 8 0 1.539416 1.314830 -0.331820 17 8 0 1.674875 -1.248749 -1.126398 18 1 0 1.083626 -0.028447 2.182997 19 1 0 0.194581 2.805600 -0.305512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396136 0.000000 3 C 2.416055 1.399008 0.000000 4 C 2.801557 2.437083 1.410769 0.000000 5 C 2.428357 2.810640 2.431810 1.401995 0.000000 6 C 1.400535 2.423540 2.791055 2.418629 1.395887 7 H 1.088453 2.156954 3.403329 3.889700 3.411680 8 H 2.159073 1.088835 2.162147 3.424789 3.899471 9 H 3.413945 3.898789 3.420609 2.163864 1.088158 10 H 2.159301 3.408319 3.880216 3.405307 2.154889 11 C 4.273995 3.768875 2.477987 1.483694 2.524486 12 C 3.794602 2.530845 1.496020 2.482562 3.773776 13 H 4.518321 3.296110 2.181721 2.865187 4.216281 14 H 4.841585 4.597592 3.427319 2.170831 2.671714 15 S 4.911061 4.215322 3.014379 2.646663 3.692304 16 O 4.564502 3.485058 2.399749 2.878795 4.147222 17 O 4.768136 4.405906 3.523123 3.015628 3.575064 18 H 4.875527 4.190499 2.835899 2.170480 3.311165 19 H 4.064223 2.689196 2.192081 3.434854 4.601764 6 7 8 9 10 6 C 0.000000 7 H 2.160020 0.000000 8 H 3.411136 2.486810 0.000000 9 H 2.158395 4.308640 4.987617 0.000000 10 H 1.089571 2.483473 4.307737 2.482669 0.000000 11 C 3.786460 5.359782 4.636239 2.758503 4.666339 12 C 4.275071 4.674883 2.761522 4.641494 5.361483 13 H 4.882005 5.428132 3.527054 4.973055 5.962423 14 H 4.054337 5.909084 5.551374 2.446467 4.744888 15 S 4.692095 5.907826 4.862148 4.037607 5.584207 16 O 4.828438 5.467237 3.801909 4.840199 5.856503 17 O 4.403133 5.665559 5.123785 3.804138 5.114907 18 H 4.523016 5.953882 4.936566 3.562032 5.440351 19 H 4.841285 4.755012 2.467230 5.553526 5.907232 11 12 13 14 15 11 C 0.000000 12 C 2.787222 0.000000 13 H 2.840181 1.106580 0.000000 14 H 1.101986 3.885844 3.904544 0.000000 15 S 1.855756 2.739518 3.134305 2.459539 0.000000 16 O 2.669025 1.442487 2.064445 3.654821 1.683960 17 O 2.650703 3.681021 4.330618 2.896317 1.456510 18 H 1.101923 2.787072 2.403446 1.766066 2.453151 19 H 3.880103 1.107258 1.804626 4.973529 3.585085 16 17 18 19 16 O 0.000000 17 O 2.687311 0.000000 18 H 2.887290 3.576423 0.000000 19 H 2.007901 4.393503 3.874906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8246270 0.8534956 0.7048864 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3663821264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000522 -0.000174 -0.000075 Rot= 1.000000 0.000100 -0.000074 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) = -0.721597393297E-01 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.04D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001530717 0.000224444 0.001622037 2 6 -0.000116346 -0.000616899 -0.000649108 3 6 0.000600335 -0.001034446 -0.002102969 4 6 0.000128732 -0.000930578 -0.001542676 5 6 -0.000541063 -0.000457347 -0.000465988 6 6 -0.001650067 0.000163900 0.001521745 7 1 -0.000187103 0.000073328 0.000302024 8 1 0.000010251 -0.000061117 -0.000084650 9 1 -0.000044542 -0.000044597 -0.000057178 10 1 -0.000203251 0.000071955 0.000266058 11 6 -0.000331386 -0.000917839 -0.000270479 12 6 0.000233060 -0.000456298 -0.002185326 13 1 -0.000152273 0.000094978 -0.000213028 14 1 -0.000042012 -0.000094259 -0.000080703 15 16 0.002680648 0.000016995 0.004043820 16 8 0.002488635 0.000298385 0.000946378 17 8 -0.001208839 0.003957300 -0.000781587 18 1 -0.000162928 -0.000148485 0.000035714 19 1 0.000028868 -0.000139419 -0.000304086 ------------------------------------------------------------------- Cartesian Forces: Max 0.004043820 RMS 0.001153003 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 = 0.005763291 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 = 0.26550 NET REACTION COORDINATE UP TO THIS POINT = 6.10250 # 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 -2.869023 0.152476 -0.668503 2 6 0 -1.941407 1.174714 -0.458446 3 6 0 -0.752720 0.900945 0.226432 4 6 0 -0.514074 -0.387262 0.749830 5 6 0 -1.469861 -1.397141 0.571128 6 6 0 -2.629589 -1.129535 -0.158495 7 1 0 -3.773981 0.348581 -1.240625 8 1 0 -2.126759 2.171013 -0.856777 9 1 0 -1.290371 -2.395484 0.965055 10 1 0 -3.349545 -1.926884 -0.340196 11 6 0 0.829383 -0.665671 1.315175 12 6 0 0.372096 1.886436 0.278356 13 1 0 0.641049 2.180282 1.310966 14 1 0 0.958587 -1.711284 1.638801 15 16 0 1.999305 -0.286962 -0.072524 16 8 0 1.549529 1.315898 -0.327280 17 8 0 1.670960 -1.233623 -1.130100 18 1 0 1.074130 -0.036060 2.185823 19 1 0 0.195889 2.797925 -0.325473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396269 0.000000 3 C 2.416579 1.398923 0.000000 4 C 2.801566 2.436592 1.410806 0.000000 5 C 2.428096 2.810128 2.431935 1.401898 0.000000 6 C 1.400353 2.423454 2.791712 2.418972 1.396041 7 H 1.088453 2.156996 3.403731 3.889778 3.411593 8 H 2.158911 1.088869 2.162036 3.424429 3.898994 9 H 3.413614 3.898272 3.420684 2.163773 1.088157 10 H 2.159265 3.408335 3.880874 3.405655 2.155075 11 C 4.275809 3.769618 2.478445 1.483914 2.524911 12 C 3.795789 2.530162 1.496362 2.485415 3.776294 13 H 4.511198 3.288018 2.180713 2.870796 4.219154 14 H 4.842298 4.597542 3.427404 2.170722 2.671324 15 S 4.924319 4.220739 3.012330 2.646393 3.698905 16 O 4.581876 3.496251 2.403982 2.884333 4.157455 17 O 4.769255 4.393222 3.502968 3.004136 3.575706 18 H 4.871466 4.189462 2.838057 2.169749 3.306308 19 H 4.063221 2.687105 2.191573 3.435949 4.601869 6 7 8 9 10 6 C 0.000000 7 H 2.159969 0.000000 8 H 3.410873 2.486351 0.000000 9 H 2.158356 4.308508 4.987136 0.000000 10 H 1.089549 2.483679 4.307531 2.482633 0.000000 11 C 3.788318 5.362069 4.637125 2.758295 4.668441 12 C 4.277503 4.675710 2.759310 4.644372 5.364198 13 H 4.879680 5.418325 3.515673 4.978722 5.959865 14 H 4.055085 5.910274 5.551532 2.445378 4.745831 15 S 4.705739 5.924458 4.866323 4.042821 5.600998 16 O 4.844962 5.487227 3.811388 4.848662 5.875093 17 O 4.410167 5.671241 5.107732 3.809078 5.129330 18 H 4.517637 5.949175 4.937031 3.556406 5.433681 19 H 4.841090 4.753595 2.463736 5.553912 5.907126 11 12 13 14 15 11 C 0.000000 12 C 2.792374 0.000000 13 H 2.852181 1.106781 0.000000 14 H 1.102150 3.890806 3.918239 0.000000 15 S 1.854143 2.737623 3.137865 2.457726 0.000000 16 O 2.672617 1.441754 2.063092 3.657666 1.684149 17 O 2.647677 3.661361 4.321374 2.898697 1.456862 18 H 1.101971 2.797726 2.421798 1.766057 2.453371 19 H 3.884525 1.107462 1.804878 4.977253 3.582292 16 17 18 19 16 O 0.000000 17 O 2.675691 0.000000 18 H 2.893005 3.575711 0.000000 19 H 2.007174 4.367682 3.887079 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8330148 0.8510767 0.7032111 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3485764812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000539 -0.000146 -0.000082 Rot= 1.000000 0.000127 -0.000075 0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.727239117246E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.97D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.93D-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 -0.001403017 0.000198211 0.001468375 2 6 -0.000155510 -0.000579967 -0.000653042 3 6 0.000473477 -0.000906509 -0.001909892 4 6 0.000048342 -0.000786796 -0.001347190 5 6 -0.000554740 -0.000361704 -0.000326492 6 6 -0.001522511 0.000161446 0.001450478 7 1 -0.000165168 0.000063874 0.000274010 8 1 0.000006118 -0.000060833 -0.000089091 9 1 -0.000045811 -0.000034294 -0.000039302 10 1 -0.000181980 0.000067700 0.000250287 11 6 -0.000332341 -0.000741084 -0.000296841 12 6 0.000165473 -0.000404794 -0.001964694 13 1 -0.000156126 0.000091538 -0.000205085 14 1 -0.000039817 -0.000073420 -0.000060190 15 16 0.002320720 -0.000128795 0.003306171 16 8 0.002320122 0.000270374 0.001269054 17 8 -0.000672690 0.003474448 -0.000862045 18 1 -0.000139017 -0.000110074 0.000016608 19 1 0.000034476 -0.000139321 -0.000281119 ------------------------------------------------------------------- Cartesian Forces: Max 0.003474448 RMS 0.001017221 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 = 0.006820413 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 = 0.26551 NET REACTION COORDINATE UP TO THIS POINT = 6.36801 # 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 -2.877365 0.153426 -0.659963 2 6 0 -1.942297 1.171532 -0.462419 3 6 0 -0.750032 0.895692 0.215277 4 6 0 -0.513894 -0.391623 0.742053 5 6 0 -1.473168 -1.399191 0.569648 6 6 0 -2.638659 -1.128497 -0.149836 7 1 0 -3.787398 0.352859 -1.222805 8 1 0 -2.126317 2.167058 -0.863385 9 1 0 -1.293706 -2.397777 0.962968 10 1 0 -3.363647 -1.923175 -0.322898 11 6 0 0.827340 -0.669902 1.313187 12 6 0 0.372699 1.884075 0.266855 13 1 0 0.630049 2.187979 1.299744 14 1 0 0.955678 -1.716333 1.634915 15 16 0 2.004345 -0.287246 -0.065500 16 8 0 1.560004 1.316980 -0.320955 17 8 0 1.668812 -1.218901 -1.134462 18 1 0 1.065077 -0.042518 2.187498 19 1 0 0.197501 2.789758 -0.346287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396393 0.000000 3 C 2.417136 1.398876 0.000000 4 C 2.801557 2.436092 1.410828 0.000000 5 C 2.427824 2.809602 2.432076 1.401828 0.000000 6 C 1.400192 2.423378 2.792411 2.419312 1.396174 7 H 1.088451 2.157037 3.404165 3.889826 3.411484 8 H 2.158742 1.088902 2.161953 3.424060 3.898502 9 H 3.413285 3.897738 3.420754 2.163691 1.088155 10 H 2.159248 3.408359 3.881575 3.406004 2.155251 11 C 4.277386 3.770219 2.478830 1.484097 2.525283 12 C 3.796980 2.529578 1.496692 2.488105 3.778723 13 H 4.503533 3.279535 2.179610 2.876452 4.221890 14 H 4.843003 4.597481 3.427461 2.170645 2.671079 15 S 4.937476 4.226294 3.010776 2.646614 3.705797 16 O 4.599894 3.508173 2.408588 2.889700 4.167840 17 O 4.772437 4.382456 3.484839 2.994980 3.578901 18 H 4.867163 4.188111 2.839809 2.168948 3.301619 19 H 4.062442 2.685307 2.191040 3.436823 4.601887 6 7 8 9 10 6 C 0.000000 7 H 2.159926 0.000000 8 H 3.410620 2.485899 0.000000 9 H 2.158310 4.308375 4.986634 0.000000 10 H 1.089528 2.483893 4.307332 2.482611 0.000000 11 C 3.789973 5.364057 4.637876 2.758087 4.670315 12 C 4.279895 4.676550 2.757282 4.647121 5.366865 13 H 4.876961 5.407843 3.503872 4.984316 5.956859 14 H 4.055877 5.911420 5.551658 2.444505 4.746829 15 S 4.719354 5.940823 4.870585 4.048361 5.617638 16 O 4.861935 5.507956 3.821757 4.857112 5.894145 17 O 4.419498 5.678773 5.093251 3.816473 5.145899 18 H 4.512221 5.944157 4.937115 3.551137 5.427021 19 H 4.840983 4.752492 2.460747 5.554130 5.907119 11 12 13 14 15 11 C 0.000000 12 C 2.797196 0.000000 13 H 2.864714 1.106999 0.000000 14 H 1.102269 3.895432 3.932178 0.000000 15 S 1.852713 2.736305 3.143139 2.456298 0.000000 16 O 2.674868 1.441114 2.061582 3.659457 1.684114 17 O 2.645839 3.643084 4.314073 2.902661 1.457135 18 H 1.102065 2.807136 2.439769 1.766061 2.453185 19 H 3.888418 1.107655 1.805175 4.980446 3.579313 16 17 18 19 16 O 0.000000 17 O 2.665395 0.000000 18 H 2.895776 3.575442 0.000000 19 H 2.006522 4.342272 3.898017 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8412406 0.8484128 0.7013804 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3145629275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\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) = -0.732297176598E-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=7.49D-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 -0.001266314 0.000174309 0.001311310 2 6 -0.000182714 -0.000538020 -0.000641840 3 6 0.000372876 -0.000793208 -0.001732214 4 6 -0.000005902 -0.000666138 -0.001188382 5 6 -0.000560630 -0.000273431 -0.000194085 6 6 -0.001397631 0.000163632 0.001382395 7 1 -0.000143860 0.000055077 0.000244302 8 1 0.000002010 -0.000059012 -0.000089280 9 1 -0.000047484 -0.000024401 -0.000020643 10 1 -0.000162465 0.000065007 0.000236072 11 6 -0.000320455 -0.000628954 -0.000334350 12 6 0.000105984 -0.000346930 -0.001766598 13 1 -0.000157490 0.000087981 -0.000199887 14 1 -0.000038039 -0.000060448 -0.000050424 15 16 0.002007438 -0.000212779 0.002683313 16 8 0.002120174 0.000260568 0.001506323 17 8 -0.000246202 0.003021810 -0.000890431 18 1 -0.000117895 -0.000086423 0.000002594 19 1 0.000038597 -0.000138638 -0.000258176 ------------------------------------------------------------------- Cartesian Forces: Max 0.003021810 RMS 0.000901840 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 = 0.008166729 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 = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 6.63354 # 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 -2.885709 0.154325 -0.651546 2 6 0 -1.943409 1.168295 -0.466717 3 6 0 -0.747676 0.890581 0.204055 4 6 0 -0.513988 -0.395709 0.734425 5 6 0 -1.476875 -1.400910 0.568857 6 6 0 -2.647897 -1.127321 -0.140683 7 1 0 -3.800566 0.356907 -1.205362 8 1 0 -2.126094 2.162904 -0.870643 9 1 0 -1.297578 -2.399554 0.962100 10 1 0 -3.377867 -1.919300 -0.304810 11 6 0 0.825192 -0.673994 1.310738 12 6 0 0.372948 1.881834 0.255366 13 1 0 0.617848 2.196443 1.288320 14 1 0 0.952596 -1.721061 1.631070 15 16 0 2.009199 -0.287718 -0.059168 16 8 0 1.570631 1.318125 -0.312962 17 8 0 1.668355 -1.204740 -1.139328 18 1 0 1.056541 -0.048377 2.188188 19 1 0 0.199359 2.781165 -0.367830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396505 0.000000 3 C 2.417708 1.398870 0.000000 4 C 2.801520 2.435589 1.410831 0.000000 5 C 2.427540 2.809071 2.432230 1.401782 0.000000 6 C 1.400054 2.423315 2.793137 2.419636 1.396278 7 H 1.088446 2.157076 3.404615 3.889833 3.411351 8 H 2.158566 1.088934 2.161901 3.423686 3.898001 9 H 3.412962 3.897199 3.420820 2.163618 1.088153 10 H 2.159251 3.408391 3.882304 3.406339 2.155411 11 C 4.278721 3.770746 2.479225 1.484244 2.525530 12 C 3.798107 2.529041 1.497001 2.490653 3.781074 13 H 4.495357 3.270670 2.178431 2.882205 4.224505 14 H 4.843551 4.597383 3.427531 2.170575 2.670790 15 S 4.950398 4.231924 3.009657 2.647248 3.712994 16 O 4.618228 3.520591 2.413430 2.894802 4.178282 17 O 4.777497 4.373618 3.468753 2.987993 3.584529 18 H 4.862767 4.186706 2.841412 2.168093 3.296934 19 H 4.061825 2.683762 2.190487 3.437492 4.601835 6 7 8 9 10 6 C 0.000000 7 H 2.159889 0.000000 8 H 3.410381 2.485461 0.000000 9 H 2.158256 4.308238 4.986121 0.000000 10 H 1.089507 2.484107 4.307144 2.482601 0.000000 11 C 3.791368 5.365739 4.638588 2.757763 4.671883 12 C 4.282215 4.677322 2.755377 4.649775 5.369453 13 H 4.873864 5.396733 3.491627 4.989836 5.953415 14 H 4.056499 5.912346 5.551763 2.443595 4.747614 15 S 4.732877 5.956733 4.874904 4.054333 5.634083 16 O 4.879125 5.529021 3.832810 4.865546 5.913427 17 O 4.430949 5.687899 5.080458 3.826269 5.164433 18 H 4.506731 5.939017 4.937142 3.545871 5.420274 19 H 4.840942 4.751619 2.458210 5.554221 5.907189 11 12 13 14 15 11 C 0.000000 12 C 2.801891 0.000000 13 H 2.878004 1.107226 0.000000 14 H 1.102358 3.899923 3.946691 0.000000 15 S 1.851412 2.735544 3.150022 2.455155 0.000000 16 O 2.675933 1.440558 2.059937 3.660311 1.683889 17 O 2.644889 3.626319 4.308723 2.907577 1.457344 18 H 1.102197 2.815814 2.457932 1.766085 2.452642 19 H 3.891964 1.107837 1.805509 4.983272 3.576148 16 17 18 19 16 O 0.000000 17 O 2.656554 0.000000 18 H 2.896094 3.575452 0.000000 19 H 2.005962 4.317476 3.908234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8492288 0.8455598 0.6994180 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2656786719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\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) = -0.736851548452E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.67D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.35D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001130375 0.000154018 0.001157774 2 6 -0.000196828 -0.000496027 -0.000621120 3 6 0.000293820 -0.000695579 -0.001564419 4 6 -0.000043958 -0.000567268 -0.001051469 5 6 -0.000560927 -0.000195647 -0.000076189 6 6 -0.001279815 0.000168757 0.001313158 7 1 -0.000124209 0.000047448 0.000214571 8 1 -0.000001013 -0.000056461 -0.000087201 9 1 -0.000049100 -0.000015508 -0.000003515 10 1 -0.000144768 0.000063399 0.000222345 11 6 -0.000300830 -0.000560826 -0.000371854 12 6 0.000058869 -0.000292730 -0.001589509 13 1 -0.000155696 0.000083503 -0.000196528 14 1 -0.000036092 -0.000052946 -0.000047705 15 16 0.001743580 -0.000243958 0.002164769 16 8 0.001904128 0.000257671 0.001659977 17 8 0.000080981 0.002613056 -0.000880751 18 1 -0.000099453 -0.000073109 -0.000007042 19 1 0.000041687 -0.000137794 -0.000235290 ------------------------------------------------------------------- Cartesian Forces: Max 0.002613056 RMS 0.000803838 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 = 0.009773457 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 = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 6.89909 # 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 -2.893947 0.155183 -0.643367 2 6 0 -1.944685 1.165024 -0.471289 3 6 0 -0.745617 0.885607 0.192860 4 6 0 -0.514312 -0.399548 0.726965 5 6 0 -1.480979 -1.402280 0.568798 6 6 0 -2.657253 -1.125976 -0.131084 7 1 0 -3.813307 0.360723 -1.188559 8 1 0 -2.126033 2.158599 -0.878434 9 1 0 -1.302036 -2.400787 0.962549 10 1 0 -3.392157 -1.915213 -0.286011 11 6 0 0.822989 -0.678120 1.307783 12 6 0 0.372856 1.879724 0.243924 13 1 0 0.604623 2.205617 1.276659 14 1 0 0.949373 -1.725765 1.626864 15 16 0 2.013881 -0.288284 -0.053504 16 8 0 1.581215 1.319349 -0.303501 17 8 0 1.669459 -1.191218 -1.144556 18 1 0 1.048563 -0.054109 2.188076 19 1 0 0.201420 2.772185 -0.389957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396600 0.000000 3 C 2.418288 1.398903 0.000000 4 C 2.801464 2.435091 1.410814 0.000000 5 C 2.427244 2.808532 2.432388 1.401760 0.000000 6 C 1.399938 2.423258 2.793879 2.419947 1.396352 7 H 1.088441 2.157111 3.405076 3.889809 3.411193 8 H 2.158385 1.088965 2.161881 3.423313 3.897490 9 H 3.412642 3.896652 3.420878 2.163554 1.088153 10 H 2.159271 3.408426 3.883050 3.406663 2.155551 11 C 4.279836 3.771246 2.479682 1.484360 2.525624 12 C 3.799122 2.528501 1.497284 2.493086 3.783358 13 H 4.486733 3.261461 2.177199 2.888091 4.227023 14 H 4.843864 4.597225 3.427626 2.170493 2.670348 15 S 4.963001 4.237557 3.008911 2.648258 3.720523 16 O 4.636579 3.533261 2.418399 2.899603 4.188698 17 O 4.784210 4.366601 3.454631 2.982983 3.592407 18 H 4.858421 4.185455 2.843068 2.167199 3.292143 19 H 4.061308 2.682414 2.189916 3.437976 4.601721 6 7 8 9 10 6 C 0.000000 7 H 2.159858 0.000000 8 H 3.410155 2.485041 0.000000 9 H 2.158191 4.308095 4.985598 0.000000 10 H 1.089486 2.484319 4.306968 2.482597 0.000000 11 C 3.792493 5.367137 4.639316 2.757263 4.673119 12 C 4.284440 4.677962 2.753526 4.652361 5.371936 13 H 4.870430 5.385076 3.478954 4.995295 5.949574 14 H 4.056831 5.912965 5.551840 2.442501 4.748038 15 S 4.746287 5.972075 4.879204 4.060830 5.650328 16 O 4.896320 5.550060 3.844292 4.873954 5.932716 17 O 4.444302 5.698349 5.069305 3.838325 5.184711 18 H 4.501164 5.933930 4.937370 3.540357 5.413391 19 H 4.840939 4.750890 2.456041 5.554214 5.907309 11 12 13 14 15 11 C 0.000000 12 C 2.806596 0.000000 13 H 2.892161 1.107458 0.000000 14 H 1.102427 3.904414 3.961977 0.000000 15 S 1.850215 2.735267 3.158304 2.454214 0.000000 16 O 2.676008 1.440078 2.058180 3.660362 1.683502 17 O 2.644569 3.611058 4.305188 2.912908 1.457502 18 H 1.102356 2.824184 2.476717 1.766135 2.451806 19 H 3.895289 1.108008 1.805874 4.985836 3.572770 16 17 18 19 16 O 0.000000 17 O 2.649171 0.000000 18 H 2.894487 3.575607 0.000000 19 H 2.005503 4.293381 3.918142 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8569388 0.8425646 0.6973503 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2036236067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000577 -0.000102 -0.000110 Rot= 1.000000 0.000186 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.740967737955E-01 A.U. after 14 cycles NFock= 13 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=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-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 -0.001000495 0.000137967 0.001012849 2 6 -0.000198968 -0.000456138 -0.000594299 3 6 0.000232653 -0.000613365 -0.001405213 4 6 -0.000071096 -0.000488090 -0.000929460 5 6 -0.000556218 -0.000129917 0.000023469 6 6 -0.001170225 0.000175497 0.001241055 7 1 -0.000106623 0.000041153 0.000186122 8 1 -0.000002644 -0.000053639 -0.000083894 9 1 -0.000050372 -0.000007864 0.000010978 10 1 -0.000128800 0.000062522 0.000208608 11 6 -0.000276909 -0.000520587 -0.000402462 12 6 0.000024889 -0.000246669 -0.001431253 13 1 -0.000150776 0.000077856 -0.000194012 14 1 -0.000033750 -0.000048937 -0.000048916 15 16 0.001523750 -0.000237369 0.001741390 16 8 0.001682696 0.000255115 0.001736844 17 8 0.000322562 0.002255656 -0.000846022 18 1 -0.000083600 -0.000066449 -0.000013175 19 1 0.000043926 -0.000136739 -0.000212610 ------------------------------------------------------------------- Cartesian Forces: Max 0.002255656 RMS 0.000720032 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 = 0.011602069 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 7.16466 # 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 -2.902004 0.156020 -0.635506 2 6 0 -1.946059 1.161733 -0.476091 3 6 0 -0.743819 0.880749 0.181781 4 6 0 -0.514836 -0.403187 0.719705 5 6 0 -1.485472 -1.403305 0.569471 6 6 0 -2.666689 -1.124436 -0.121098 7 1 0 -3.825506 0.364333 -1.172574 8 1 0 -2.126045 2.154173 -0.886675 9 1 0 -1.307107 -2.401483 0.964322 10 1 0 -3.406483 -1.910865 -0.266605 11 6 0 0.820775 -0.682408 1.304321 12 6 0 0.372460 1.877730 0.232551 13 1 0 0.590593 2.215399 1.264723 14 1 0 0.946057 -1.730670 1.622012 15 16 0 2.018412 -0.288864 -0.048454 16 8 0 1.591587 1.320648 -0.292820 17 8 0 1.671968 -1.178336 -1.150031 18 1 0 1.041150 -0.060080 2.187341 19 1 0 0.203653 2.762843 -0.412521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396676 0.000000 3 C 2.418875 1.398975 0.000000 4 C 2.801407 2.434605 1.410775 0.000000 5 C 2.426938 2.807982 2.432541 1.401763 0.000000 6 C 1.399842 2.423200 2.794626 2.420252 1.396398 7 H 1.088435 2.157141 3.405548 3.889774 3.411015 8 H 2.158196 1.088995 2.161888 3.422943 3.896966 9 H 3.412327 3.896096 3.420922 2.163497 1.088155 10 H 2.159306 3.408457 3.883804 3.406981 2.155672 11 C 4.280768 3.771749 2.480223 1.484451 2.525563 12 C 3.799990 2.527915 1.497541 2.495436 3.785581 13 H 4.477739 3.251960 2.175939 2.894134 4.229473 14 H 4.843920 4.596996 3.427747 2.170386 2.669709 15 S 4.975243 4.243128 3.008475 2.649620 3.728407 16 O 4.654691 3.545953 2.423402 2.904106 4.199019 17 O 4.792333 4.361220 3.442322 2.979745 3.602322 18 H 4.854238 4.184508 2.844914 2.166280 3.287183 19 H 4.060831 2.681203 2.189332 3.438300 4.601547 6 7 8 9 10 6 C 0.000000 7 H 2.159836 0.000000 8 H 3.409939 2.484639 0.000000 9 H 2.158112 4.307946 4.985063 0.000000 10 H 1.089466 2.484529 4.306801 2.482592 0.000000 11 C 3.793364 5.368295 4.640086 2.756574 4.674036 12 C 4.286549 4.678426 2.751657 4.654901 5.374293 13 H 4.866712 5.372968 3.465889 5.000711 5.945387 14 H 4.056832 5.913253 5.551876 2.441167 4.748047 15 S 4.759583 5.986793 4.883397 4.067918 5.666389 16 O 4.913333 5.570763 3.855933 4.882325 5.951812 17 O 4.459322 5.709864 5.059632 3.852463 5.206505 18 H 4.495532 5.929037 4.937977 3.534438 5.406356 19 H 4.840943 4.750225 2.454138 5.554130 5.907445 11 12 13 14 15 11 C 0.000000 12 C 2.811403 0.000000 13 H 2.907204 1.107691 0.000000 14 H 1.102486 3.908986 3.978124 0.000000 15 S 1.849111 2.735370 3.167717 2.453407 0.000000 16 O 2.675303 1.439662 2.056334 3.659759 1.682980 17 O 2.644677 3.597193 4.303236 2.918260 1.457620 18 H 1.102534 2.832571 2.496404 1.766213 2.450747 19 H 3.898479 1.108169 1.806257 4.988201 3.569147 16 17 18 19 16 O 0.000000 17 O 2.643141 0.000000 18 H 2.891468 3.575818 0.000000 19 H 2.005148 4.269984 3.928050 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8643594 0.8394668 0.6952047 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1303751774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\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) = -0.744697784474E-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=7.58D-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=1.00D-03 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-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 -0.000879440 0.000125810 0.000879753 2 6 -0.000191595 -0.000419002 -0.000563335 3 6 0.000185938 -0.000544765 -0.001255051 4 6 -0.000090303 -0.000425682 -0.000819155 5 6 -0.000546202 -0.000076295 0.000103727 6 6 -0.001068439 0.000182724 0.001165810 7 1 -0.000091132 0.000036104 0.000159840 8 1 -0.000003039 -0.000050767 -0.000079865 9 1 -0.000051083 -0.000001497 0.000022442 10 1 -0.000114363 0.000062070 0.000194708 11 6 -0.000251235 -0.000496414 -0.000422657 12 6 0.000002800 -0.000209838 -0.001289489 13 1 -0.000143171 0.000071123 -0.000191512 14 1 -0.000031055 -0.000046868 -0.000051784 15 16 0.001339721 -0.000208256 0.001402387 16 8 0.001464133 0.000249399 0.001747737 17 8 0.000493233 0.001951140 -0.000796481 18 1 -0.000070182 -0.000063712 -0.000016691 19 1 0.000045414 -0.000135273 -0.000190385 ------------------------------------------------------------------- Cartesian Forces: Max 0.001951140 RMS 0.000647393 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 = 0.013605525 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 7.43026 # 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 -2.909827 0.156862 -0.628010 2 6 0 -1.947465 1.158427 -0.481084 3 6 0 -0.742237 0.875976 0.170890 4 6 0 -0.515535 -0.406676 0.712674 5 6 0 -1.490337 -1.404005 0.570851 6 6 0 -2.676175 -1.122681 -0.110788 7 1 0 -3.837095 0.367784 -1.157505 8 1 0 -2.126033 2.149646 -0.895301 9 1 0 -1.312791 -2.401676 0.967359 10 1 0 -3.420818 -1.906216 -0.246703 11 6 0 0.818576 -0.686950 1.300382 12 6 0 0.371811 1.875819 0.221258 13 1 0 0.575983 2.225667 1.252476 14 1 0 0.942697 -1.735930 1.616345 15 16 0 2.022815 -0.289398 -0.043940 16 8 0 1.601612 1.322002 -0.281185 17 8 0 1.675713 -1.166037 -1.155668 18 1 0 1.034276 -0.066553 2.186148 19 1 0 0.206032 2.753149 -0.435388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396732 0.000000 3 C 2.419465 1.399080 0.000000 4 C 2.801364 2.434139 1.410716 0.000000 5 C 2.426629 2.807418 2.432681 1.401791 0.000000 6 C 1.399765 2.423137 2.795369 2.420561 1.396419 7 H 1.088429 2.157165 3.406029 3.889745 3.410825 8 H 2.158000 1.089025 2.161918 3.422582 3.896427 9 H 3.412014 3.895528 3.420950 2.163448 1.088158 10 H 2.159351 3.408481 3.884556 3.407300 2.155776 11 C 4.281554 3.772271 2.480853 1.484523 2.525364 12 C 3.800687 2.527247 1.497774 2.497730 3.787751 13 H 4.468451 3.242225 2.174672 2.900349 4.231879 14 H 4.843731 4.596689 3.427885 2.170249 2.668873 15 S 4.987108 4.248578 3.008283 2.651310 3.736650 16 O 4.672357 3.558464 2.428362 2.908332 4.209183 17 O 4.801631 4.357249 3.431626 2.978070 3.614051 18 H 4.850294 4.183956 2.847038 2.165346 3.282016 19 H 4.060344 2.680071 2.188737 3.438488 4.601317 6 7 8 9 10 6 C 0.000000 7 H 2.159823 0.000000 8 H 3.409727 2.484253 0.000000 9 H 2.158019 4.307791 4.984516 0.000000 10 H 1.089447 2.484738 4.306642 2.482580 0.000000 11 C 3.794015 5.369259 4.640908 2.755706 4.674671 12 C 4.288528 4.678680 2.749711 4.657416 5.376506 13 H 4.862761 5.360503 3.452480 5.006102 5.940910 14 H 4.056513 5.913228 5.551862 2.439595 4.747653 15 S 4.772770 6.000871 4.887401 4.075625 5.682284 16 O 4.930007 5.590885 3.867489 4.890643 5.970543 17 O 4.475777 5.722207 5.051219 3.868489 5.229599 18 H 4.489851 5.924434 4.939071 3.528027 5.399165 19 H 4.840924 4.749558 2.452400 5.553985 5.907566 11 12 13 14 15 11 C 0.000000 12 C 2.816362 0.000000 13 H 2.923095 1.107922 0.000000 14 H 1.102542 3.913683 3.995138 0.000000 15 S 1.848091 2.735747 3.177982 2.452684 0.000000 16 O 2.674021 1.439296 2.054420 3.658653 1.682352 17 O 2.645069 3.584547 4.302583 2.923380 1.457709 18 H 1.102724 2.841208 2.517150 1.766319 2.449523 19 H 3.901588 1.108320 1.806650 4.990403 3.565252 16 17 18 19 16 O 0.000000 17 O 2.638285 0.000000 18 H 2.887505 3.576037 0.000000 19 H 2.004895 4.247209 3.938167 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8715017 0.8362995 0.6930078 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0480090002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000206 -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) = -0.748082184976E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000768442 0.000116796 0.000760078 2 6 -0.000177924 -0.000384580 -0.000529376 3 6 0.000150494 -0.000487274 -0.001114682 4 6 -0.000103394 -0.000376432 -0.000719065 5 6 -0.000530658 -0.000033838 0.000164997 6 6 -0.000973321 0.000189237 0.001087929 7 1 -0.000077592 0.000032081 0.000136215 8 1 -0.000002565 -0.000047944 -0.000075347 9 1 -0.000051077 0.000003675 0.000030899 10 1 -0.000101198 0.000061769 0.000180653 11 6 -0.000225594 -0.000480077 -0.000431487 12 6 -0.000009516 -0.000181440 -0.001162023 13 1 -0.000133525 0.000063574 -0.000188497 14 1 -0.000028170 -0.000045607 -0.000054863 15 16 0.001183403 -0.000169148 0.001135301 16 8 0.001254900 0.000239309 0.001705814 17 8 0.000606889 0.001696142 -0.000739260 18 1 -0.000058963 -0.000063014 -0.000018396 19 1 0.000046251 -0.000133230 -0.000168889 ------------------------------------------------------------------- Cartesian Forces: Max 0.001705814 RMS 0.000583338 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 = 0.015747559 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 7.69588 # 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 -2.917388 0.157729 -0.620894 2 6 0 -1.948852 1.155109 -0.486232 3 6 0 -0.740835 0.871258 0.160237 4 6 0 -0.516388 -0.410063 0.705893 5 6 0 -1.495545 -1.404406 0.572888 6 6 0 -2.685686 -1.120697 -0.100213 7 1 0 -3.848052 0.371123 -1.143384 8 1 0 -2.125919 2.145031 -0.904255 9 1 0 -1.319064 -2.401410 0.971559 10 1 0 -3.435140 -1.901238 -0.226411 11 6 0 0.816413 -0.691804 1.296013 12 6 0 0.370960 1.873952 0.210039 13 1 0 0.560997 2.236302 1.239884 14 1 0 0.939331 -1.741643 1.609781 15 16 0 2.027112 -0.289847 -0.039874 16 8 0 1.611188 1.323384 -0.268849 17 8 0 1.680535 -1.154224 -1.161412 18 1 0 1.027900 -0.073697 2.184637 19 1 0 0.208545 2.743111 -0.458448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396769 0.000000 3 C 2.420057 1.399214 0.000000 4 C 2.801349 2.433696 1.410638 0.000000 5 C 2.426318 2.806838 2.432800 1.401841 0.000000 6 C 1.399702 2.423061 2.796098 2.420880 1.396421 7 H 1.088424 2.157184 3.406517 3.889738 3.410627 8 H 2.157797 1.089056 2.161966 3.422232 3.895873 9 H 3.411706 3.894947 3.420957 2.163407 1.088164 10 H 2.159404 3.408491 3.885294 3.407625 2.155864 11 C 4.282232 3.772820 2.481567 1.484580 2.525047 12 C 3.801198 2.526471 1.497986 2.499996 3.789872 13 H 4.458938 3.232305 2.173418 2.906742 4.234265 14 H 4.843326 4.596307 3.428030 2.170078 2.667864 15 S 4.998599 4.253871 3.008278 2.653302 3.745241 16 O 4.689423 3.570638 2.433217 2.912308 4.219141 17 O 4.811890 4.354462 3.422334 2.977763 3.627379 18 H 4.846634 4.183845 2.849484 2.164406 3.276629 19 H 4.059809 2.678971 2.188133 3.438564 4.601030 6 7 8 9 10 6 C 0.000000 7 H 2.159821 0.000000 8 H 3.409516 2.483883 0.000000 9 H 2.157910 4.307633 4.983956 0.000000 10 H 1.089428 2.484946 4.306486 2.482556 0.000000 11 C 3.794482 5.370075 4.641781 2.754684 4.675062 12 C 4.290368 4.678708 2.747642 4.659915 5.378563 13 H 4.858626 5.347763 3.438776 5.011487 5.936191 14 H 4.055909 5.912929 5.551790 2.437820 4.746901 15 S 4.785855 6.014329 4.891160 4.083943 5.698032 16 O 4.946219 5.610250 3.878764 4.898885 5.988774 17 O 4.493456 5.735179 5.043839 3.886210 5.253798 18 H 4.484135 5.920177 4.940706 3.521086 5.391826 19 H 4.840859 4.748836 2.450748 5.553792 5.907644 11 12 13 14 15 11 C 0.000000 12 C 2.821502 0.000000 13 H 2.939760 1.108148 0.000000 14 H 1.102597 3.918527 4.012979 0.000000 15 S 1.847148 2.736297 3.188840 2.452008 0.000000 16 O 2.672348 1.438966 2.052460 3.657189 1.681646 17 O 2.645652 3.572914 4.302935 2.928131 1.457776 18 H 1.102922 2.850253 2.539025 1.766451 2.448182 19 H 3.904649 1.108463 1.807045 4.992458 3.561070 16 17 18 19 16 O 0.000000 17 O 2.634392 0.000000 18 H 2.882994 3.576243 0.000000 19 H 2.004739 4.224942 3.948626 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8783898 0.8330892 0.6907827 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9585131881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000576 -0.000109 -0.000154 Rot= 1.000000 0.000212 -0.000073 0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.751152425502E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.36D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-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 -0.000667926 0.000109870 0.000654240 2 6 -0.000160957 -0.000352498 -0.000493061 3 6 0.000123445 -0.000438162 -0.000984724 4 6 -0.000111656 -0.000336911 -0.000628414 5 6 -0.000509506 -0.000001058 0.000208719 6 6 -0.000883761 0.000194056 0.001008120 7 1 -0.000065805 0.000028829 0.000115428 8 1 -0.000001631 -0.000045194 -0.000070446 9 1 -0.000050266 0.000007782 0.000036596 10 1 -0.000089057 0.000061380 0.000166514 11 6 -0.000201082 -0.000466152 -0.000429697 12 6 -0.000014372 -0.000159789 -0.001046972 13 1 -0.000122530 0.000055538 -0.000184752 14 1 -0.000025275 -0.000044394 -0.000057341 15 16 0.001048082 -0.000128872 0.000926981 16 8 0.001059779 0.000225142 0.001624864 17 8 0.000675620 0.001484129 -0.000678744 18 1 -0.000049655 -0.000063127 -0.000018949 19 1 0.000046552 -0.000130568 -0.000148360 ------------------------------------------------------------------- Cartesian Forces: Max 0.001624864 RMS 0.000525872 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 = 0.018017544 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 7.96152 # 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 -2.924678 0.158640 -0.614153 2 6 0 -1.950182 1.151780 -0.491498 3 6 0 -0.739578 0.866570 0.149854 4 6 0 -0.517375 -0.413388 0.699372 5 6 0 -1.501064 -1.404537 0.575523 6 6 0 -2.695199 -1.118478 -0.089427 7 1 0 -3.858385 0.374393 -1.130192 8 1 0 -2.125648 2.140340 -0.913483 9 1 0 -1.325882 -2.400732 0.976800 10 1 0 -3.449427 -1.895912 -0.205827 11 6 0 0.814293 -0.697001 1.291269 12 6 0 0.369956 1.872091 0.198880 13 1 0 0.545809 2.247204 1.226912 14 1 0 0.935986 -1.747857 1.602302 15 16 0 2.031318 -0.290192 -0.036166 16 8 0 1.620250 1.324763 -0.256031 17 8 0 1.686289 -1.142790 -1.167223 18 1 0 1.021968 -0.081610 2.182923 19 1 0 0.211185 2.732726 -0.481629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396786 0.000000 3 C 2.420647 1.399371 0.000000 4 C 2.801369 2.433281 1.410544 0.000000 5 C 2.426011 2.806243 2.432896 1.401912 0.000000 6 C 1.399653 2.422970 2.796806 2.421213 1.396405 7 H 1.088419 2.157197 3.407010 3.889762 3.410428 8 H 2.157586 1.089087 2.162028 3.421895 3.895304 9 H 3.411403 3.894354 3.420944 2.163374 1.088171 10 H 2.159463 3.408485 3.886013 3.407960 2.155940 11 C 4.282832 3.773403 2.482357 1.484627 2.524633 12 C 3.801519 2.525572 1.498180 2.502251 3.791948 13 H 4.449258 3.222245 2.172193 2.913316 4.236651 14 H 4.842740 4.595853 3.428170 2.169874 2.666713 15 S 5.009732 4.258985 3.008416 2.655566 3.754151 16 O 4.705790 3.582367 2.437923 2.916059 4.228848 17 O 4.822927 4.352652 3.414243 2.978648 3.642100 18 H 4.843280 4.184191 2.852272 2.163464 3.271018 19 H 4.059201 2.677872 2.187524 3.438545 4.600686 6 7 8 9 10 6 C 0.000000 7 H 2.159828 0.000000 8 H 3.409303 2.483528 0.000000 9 H 2.157787 4.307471 4.983385 0.000000 10 H 1.089409 2.485152 4.306332 2.482518 0.000000 11 C 3.794799 5.370780 4.642702 2.753532 4.675253 12 C 4.292062 4.678505 2.745423 4.662408 5.380457 13 H 4.854349 5.334819 3.424820 5.016881 5.931279 14 H 4.055067 5.912399 5.551653 2.435887 4.745850 15 S 4.798839 6.027203 4.894644 4.092832 5.713641 16 O 4.961883 5.628748 3.889622 4.907023 6.006404 17 O 4.512169 5.748620 5.037280 3.905436 5.278925 18 H 4.478393 5.916293 4.942901 3.513610 5.384347 19 H 4.840730 4.748028 2.449124 5.553556 5.907659 11 12 13 14 15 11 C 0.000000 12 C 2.826833 0.000000 13 H 2.957121 1.108370 0.000000 14 H 1.102656 3.923520 4.031584 0.000000 15 S 1.846275 2.736940 3.200075 2.451350 0.000000 16 O 2.670436 1.438662 2.050473 3.655490 1.680891 17 O 2.646373 3.562090 4.304026 2.932461 1.457827 18 H 1.103123 2.859806 2.562042 1.766605 2.446763 19 H 3.907676 1.108600 1.807434 4.994370 3.556593 16 17 18 19 16 O 0.000000 17 O 2.631245 0.000000 18 H 2.878249 3.576437 0.000000 19 H 2.004674 4.203046 3.959507 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8850544 0.8298572 0.6885482 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8636636514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\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) = -0.753933506824E-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=7.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000577731 0.000104274 0.000561808 2 6 -0.000143334 -0.000322378 -0.000454891 3 6 0.000102561 -0.000395127 -0.000865371 4 6 -0.000115950 -0.000303997 -0.000546738 5 6 -0.000483175 0.000023571 0.000236750 6 6 -0.000798740 0.000196291 0.000927274 7 1 -0.000055577 0.000026116 0.000097443 8 1 -0.000000590 -0.000042501 -0.000065210 9 1 -0.000048634 0.000010961 0.000039876 10 1 -0.000077749 0.000060710 0.000152385 11 6 -0.000178267 -0.000451286 -0.000418911 12 6 -0.000013891 -0.000142982 -0.000942818 13 1 -0.000110825 0.000047332 -0.000180323 14 1 -0.000022501 -0.000042780 -0.000058842 15 16 0.000928674 -0.000092741 0.000764790 16 8 0.000881886 0.000208022 0.001517893 17 8 0.000709344 0.001307180 -0.000617309 18 1 -0.000041948 -0.000063291 -0.000018851 19 1 0.000046448 -0.000127374 -0.000128955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001517893 RMS 0.000473565 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 = 0.020443945 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 8.22717 # 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 -2.931698 0.159609 -0.607762 2 6 0 -1.951437 1.148445 -0.496845 3 6 0 -0.738440 0.861893 0.139758 4 6 0 -0.518480 -0.416679 0.693111 5 6 0 -1.506850 -1.404427 0.578687 6 6 0 -2.704692 -1.116028 -0.078481 7 1 0 -3.868128 0.377629 -1.117873 8 1 0 -2.125198 2.135583 -0.922925 9 1 0 -1.333183 -2.399689 0.982950 10 1 0 -3.463648 -1.890239 -0.185042 11 6 0 0.812219 -0.702549 1.286202 12 6 0 0.368843 1.870207 0.187756 13 1 0 0.530554 2.258303 1.213521 14 1 0 0.932677 -1.754587 1.593930 15 16 0 2.035448 -0.290429 -0.032737 16 8 0 1.628764 1.326111 -0.242909 17 8 0 1.692845 -1.131632 -1.173077 18 1 0 1.016428 -0.090336 2.181089 19 1 0 0.213953 2.721986 -0.504895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396785 0.000000 3 C 2.421233 1.399549 0.000000 4 C 2.801428 2.432894 1.410435 0.000000 5 C 2.425709 2.805634 2.432965 1.402004 0.000000 6 C 1.399614 2.422861 2.797489 2.421563 1.396377 7 H 1.088415 2.157205 3.407505 3.889824 3.410231 8 H 2.157369 1.089118 2.162100 3.421572 3.894722 9 H 3.411103 3.893750 3.420908 2.163349 1.088180 10 H 2.159523 3.408460 3.886706 3.408306 2.156004 11 C 4.283378 3.774020 2.483215 1.484667 2.524141 12 C 3.801653 2.524543 1.498358 2.504510 3.793979 13 H 4.439457 3.212074 2.171008 2.920073 4.239059 14 H 4.842003 4.595329 3.428296 2.169638 2.665450 15 S 5.020530 4.263919 3.008663 2.658071 3.763336 16 O 4.721404 3.593590 2.442455 2.919607 4.238270 17 O 4.834592 4.351647 3.407172 2.980566 3.658024 18 H 4.840234 4.184989 2.855405 2.162526 3.265189 19 H 4.058507 2.676754 2.186910 3.438444 4.600282 6 7 8 9 10 6 C 0.000000 7 H 2.159845 0.000000 8 H 3.409087 2.483186 0.000000 9 H 2.157651 4.307308 4.982805 0.000000 10 H 1.089391 2.485358 4.306177 2.482464 0.000000 11 C 3.794994 5.371406 4.643668 2.752271 4.675276 12 C 4.293611 4.678074 2.743041 4.664894 5.382185 13 H 4.849968 5.321723 3.410642 5.022307 5.926215 14 H 4.054031 5.911679 5.551448 2.433839 4.744557 15 S 4.811717 6.039539 4.897851 4.102227 5.729105 16 O 4.976939 5.646326 3.899987 4.915023 6.023365 17 O 4.531745 5.762407 5.031374 3.925974 5.304821 18 H 4.472632 5.912785 4.945647 3.505613 5.376738 19 H 4.840523 4.747119 2.447497 5.553276 5.907595 11 12 13 14 15 11 C 0.000000 12 C 2.832355 0.000000 13 H 2.975107 1.108586 0.000000 14 H 1.102720 3.928659 4.050888 0.000000 15 S 1.845462 2.737615 3.211526 2.450695 0.000000 16 O 2.668405 1.438372 2.048471 3.653658 1.680109 17 O 2.647199 3.551885 4.305627 2.936368 1.457866 18 H 1.103327 2.869925 2.586187 1.766777 2.445293 19 H 3.910676 1.108731 1.807814 4.996132 3.551820 16 17 18 19 16 O 0.000000 17 O 2.628654 0.000000 18 H 2.873507 3.576627 0.000000 19 H 2.004693 4.181383 3.970847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8915270 0.8266205 0.6863188 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7649730722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\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) = -0.756446021802E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.88D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000497495 0.000099108 0.000481943 2 6 -0.000126616 -0.000293757 -0.000415206 3 6 0.000085960 -0.000356171 -0.000756665 4 6 -0.000117024 -0.000275595 -0.000473612 5 6 -0.000452039 0.000041554 0.000251244 6 6 -0.000717760 0.000195594 0.000846093 7 1 -0.000046725 0.000023766 0.000082093 8 1 0.000000303 -0.000039832 -0.000059686 9 1 -0.000046223 0.000013334 0.000041114 10 1 -0.000067147 0.000059619 0.000138372 11 6 -0.000157321 -0.000433628 -0.000401036 12 6 -0.000009774 -0.000129269 -0.000848394 13 1 -0.000098940 0.000039208 -0.000175434 14 1 -0.000019927 -0.000040543 -0.000059250 15 16 0.000821570 -0.000063265 0.000637599 16 8 0.000722741 0.000189370 0.001396161 17 8 0.000715897 0.001157398 -0.000556139 18 1 -0.000035556 -0.000063060 -0.000018454 19 1 0.000046077 -0.000123833 -0.000110743 ------------------------------------------------------------------- Cartesian Forces: Max 0.001396161 RMS 0.000425439 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 = 0.023093834 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 8.49284 # 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 -2.938463 0.160645 -0.601686 2 6 0 -1.952614 1.145110 -0.502233 3 6 0 -0.737402 0.857217 0.129950 4 6 0 -0.519686 -0.419953 0.687104 5 6 0 -1.512857 -1.404102 0.582306 6 6 0 -2.714139 -1.113356 -0.067423 7 1 0 -3.877327 0.380860 -1.106344 8 1 0 -2.124573 2.130776 -0.932512 9 1 0 -1.340892 -2.398325 0.989869 10 1 0 -3.477770 -1.884230 -0.164145 11 6 0 0.810191 -0.708442 1.280858 12 6 0 0.367656 1.868277 0.176633 13 1 0 0.515328 2.269560 1.199666 14 1 0 0.929408 -1.761819 1.584714 15 16 0 2.039508 -0.290566 -0.029516 16 8 0 1.636722 1.327408 -0.229612 17 8 0 1.700086 -1.120662 -1.178950 18 1 0 1.011232 -0.099877 2.179196 19 1 0 0.216857 2.710875 -0.528247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396768 0.000000 3 C 2.421813 1.399743 0.000000 4 C 2.801528 2.432535 1.410313 0.000000 5 C 2.425413 2.805012 2.433007 1.402113 0.000000 6 C 1.399585 2.422735 2.798143 2.421929 1.396338 7 H 1.088411 2.157208 3.408001 3.889924 3.410036 8 H 2.157146 1.089150 2.162180 3.421263 3.894128 9 H 3.410808 3.893135 3.420850 2.163331 1.088190 10 H 2.159585 3.408416 3.887369 3.408664 2.156060 11 C 4.283888 3.774674 2.484133 1.484703 2.523583 12 C 3.801607 2.523388 1.498524 2.506782 3.795967 13 H 4.429567 3.201810 2.169870 2.927021 4.241516 14 H 4.841140 4.594740 3.428402 2.169373 2.664102 15 S 5.031021 4.268684 3.008997 2.660782 3.772743 16 O 4.736253 3.604288 2.446799 2.922966 4.247376 17 O 4.846764 4.351308 3.400966 2.983377 3.674964 18 H 4.837485 4.186220 2.858873 2.161596 3.259153 19 H 4.057722 2.675612 2.186294 3.438263 4.599812 6 7 8 9 10 6 C 0.000000 7 H 2.159871 0.000000 8 H 3.408865 2.482855 0.000000 9 H 2.157503 4.307142 4.982214 0.000000 10 H 1.089373 2.485561 4.306019 2.482396 0.000000 11 C 3.795091 5.371977 4.644675 2.750916 4.675160 12 C 4.295016 4.677427 2.740496 4.667374 5.383748 13 H 4.845523 5.308510 3.396251 5.027794 5.921045 14 H 4.052838 5.910800 5.551173 2.431716 4.743069 15 S 4.824477 6.051389 4.900803 4.112043 5.744410 16 O 4.991355 5.662980 3.909835 4.922845 6.039613 17 O 4.552024 5.776450 5.025992 3.947626 5.331328 18 H 4.466858 5.909643 4.948920 3.497119 5.369012 19 H 4.840231 4.746104 2.445861 5.552943 5.907438 11 12 13 14 15 11 C 0.000000 12 C 2.838068 0.000000 13 H 2.993665 1.108797 0.000000 14 H 1.102789 3.933936 4.070840 0.000000 15 S 1.844701 2.738282 3.223082 2.450030 0.000000 16 O 2.666337 1.438090 2.046463 3.651765 1.679319 17 O 2.648112 3.542136 4.307560 2.939875 1.457898 18 H 1.103530 2.880638 2.611442 1.766962 2.443793 19 H 3.913647 1.108858 1.808184 4.997731 3.546750 16 17 18 19 16 O 0.000000 17 O 2.626462 0.000000 18 H 2.868925 3.576823 0.000000 19 H 2.004790 4.159814 3.982663 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8978371 0.8233935 0.6841047 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6636983520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000549 -0.000137 -0.000202 Rot= 1.000000 0.000220 -0.000069 0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.758707648388E-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=8.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000426504 0.000094102 0.000413468 2 6 -0.000111975 -0.000266379 -0.000374503 3 6 0.000072505 -0.000320066 -0.000658218 4 6 -0.000115336 -0.000249953 -0.000408615 5 6 -0.000417023 0.000054052 0.000254219 6 6 -0.000640374 0.000191643 0.000765471 7 1 -0.000039086 0.000021655 0.000069141 8 1 0.000000900 -0.000037148 -0.000053929 9 1 -0.000043122 0.000014998 0.000040671 10 1 -0.000057183 0.000058023 0.000124583 11 6 -0.000138205 -0.000412375 -0.000377902 12 6 -0.000003286 -0.000117236 -0.000762798 13 1 -0.000087268 0.000031332 -0.000170420 14 1 -0.000017582 -0.000037622 -0.000058593 15 16 0.000724299 -0.000041057 0.000536274 16 8 0.000582516 0.000170517 0.001268662 17 8 0.000701376 0.001027918 -0.000495824 18 1 -0.000030229 -0.000062202 -0.000017986 19 1 0.000045577 -0.000120202 -0.000093700 ------------------------------------------------------------------- Cartesian Forces: Max 0.001268662 RMS 0.000380842 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 = 0.026087642 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 8.75851 # 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 -2.944993 0.161752 -0.595882 2 6 0 -1.953723 1.141783 -0.507619 3 6 0 -0.736448 0.852540 0.120427 4 6 0 -0.520976 -0.423219 0.681333 5 6 0 -1.519032 -1.403589 0.586304 6 6 0 -2.723513 -1.110479 -0.056299 7 1 0 -3.886039 0.384103 -1.095505 8 1 0 -2.123801 2.125937 -0.942169 9 1 0 -1.348922 -2.396681 0.997414 10 1 0 -3.491749 -1.877912 -0.143222 11 6 0 0.808209 -0.714659 1.275280 12 6 0 0.366426 1.866288 0.165466 13 1 0 0.500190 2.280976 1.185286 14 1 0 0.926180 -1.769521 1.574713 15 16 0 2.043505 -0.290613 -0.026450 16 8 0 1.644136 1.328635 -0.216223 17 8 0 1.707904 -1.109815 -1.184821 18 1 0 1.006334 -0.110207 2.177283 19 1 0 0.219913 2.699360 -0.551730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396734 0.000000 3 C 2.422387 1.399951 0.000000 4 C 2.801665 2.432201 1.410179 0.000000 5 C 2.425122 2.804379 2.433022 1.402238 0.000000 6 C 1.399563 2.422592 2.798768 2.422312 1.396290 7 H 1.088407 2.157205 3.408496 3.890061 3.409845 8 H 2.156918 1.089183 2.162267 3.420965 3.893524 9 H 3.410515 3.892510 3.420770 2.163320 1.088201 10 H 2.159647 3.408353 3.888003 3.409034 2.156108 11 C 4.284375 3.775364 2.485109 1.484737 2.522967 12 C 3.801393 2.522111 1.498681 2.509073 3.797914 13 H 4.419610 3.191454 2.168785 2.934181 4.244061 14 H 4.840173 4.594088 3.428482 2.169082 2.662691 15 S 5.041230 4.273303 3.009404 2.663663 3.782307 16 O 4.750353 3.614473 2.450955 2.926142 4.256139 17 O 4.859339 4.351530 3.395493 2.986946 3.692736 18 H 4.835017 4.187853 2.862661 2.160676 3.252925 19 H 4.056851 2.674451 2.185673 3.438003 4.599265 6 7 8 9 10 6 C 0.000000 7 H 2.159905 0.000000 8 H 3.408638 2.482535 0.000000 9 H 2.157343 4.306975 4.981616 0.000000 10 H 1.089356 2.485764 4.305857 2.482314 0.000000 11 C 3.795107 5.372510 4.645724 2.749476 4.674927 12 C 4.296283 4.676577 2.737791 4.669846 5.385150 13 H 4.841050 5.295199 3.381631 5.033387 5.915814 14 H 4.051518 5.909790 5.550827 2.429545 4.741429 15 S 4.837099 6.062805 4.903539 4.122181 5.759530 16 O 5.005118 5.678742 3.919188 4.930444 6.055129 17 O 4.572857 5.790679 5.021049 3.970184 5.358292 18 H 4.461075 5.906843 4.952682 3.488163 5.361182 19 H 4.839844 4.744992 2.444229 5.552542 5.907177 11 12 13 14 15 11 C 0.000000 12 C 2.843968 0.000000 13 H 3.012774 1.109005 0.000000 14 H 1.102865 3.939342 4.091412 0.000000 15 S 1.843983 2.738914 3.234686 2.449348 0.000000 16 O 2.664283 1.437811 2.044454 3.649861 1.678533 17 O 2.649094 3.532709 4.309692 2.943015 1.457925 18 H 1.103732 2.891959 2.637801 1.767156 2.442275 19 H 3.916579 1.108983 1.808542 4.999148 3.541377 16 17 18 19 16 O 0.000000 17 O 2.624555 0.000000 18 H 2.864599 3.577033 0.000000 19 H 2.004960 4.138205 3.994951 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9040109 0.8201888 0.6819128 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5608845126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000538 -0.000148 -0.000218 Rot= 1.000000 0.000222 -0.000068 0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.760734155878E-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=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-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=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000363989 0.000088994 0.000355124 2 6 -0.000099773 -0.000240038 -0.000333281 3 6 0.000061361 -0.000285918 -0.000569539 4 6 -0.000111331 -0.000226098 -0.000351220 5 6 -0.000378998 0.000062052 0.000247703 6 6 -0.000566490 0.000184508 0.000686171 7 1 -0.000032502 0.000019711 0.000058320 8 1 0.000001141 -0.000034417 -0.000048021 9 1 -0.000039453 0.000016030 0.000038886 10 1 -0.000047837 0.000055883 0.000111129 11 6 -0.000120768 -0.000387451 -0.000351074 12 6 0.000004749 -0.000105871 -0.000685309 13 1 -0.000076070 0.000023764 -0.000165672 14 1 -0.000015464 -0.000034063 -0.000056974 15 16 0.000635218 -0.000025617 0.000453800 16 8 0.000460323 0.000152549 0.001142012 17 8 0.000670563 0.000913383 -0.000436773 18 1 -0.000025765 -0.000060631 -0.000017575 19 1 0.000045083 -0.000116771 -0.000077706 ------------------------------------------------------------------- Cartesian Forces: Max 0.001142012 RMS 0.000339343 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 = 0.029603884 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 9.02419 # 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 -2.951310 0.162933 -0.590299 2 6 0 -1.954784 1.138477 -0.512956 3 6 0 -0.735570 0.847867 0.111176 4 6 0 -0.522331 -0.426477 0.675777 5 6 0 -1.525320 -1.402911 0.590598 6 6 0 -2.732784 -1.107420 -0.045156 7 1 0 -3.894328 0.387374 -1.085242 8 1 0 -2.122928 2.121090 -0.951808 9 1 0 -1.357175 -2.394799 1.005439 10 1 0 -3.505538 -1.871324 -0.122358 11 6 0 0.806270 -0.721173 1.269504 12 6 0 0.365174 1.864235 0.154198 13 1 0 0.485171 2.292589 1.170297 14 1 0 0.922988 -1.777649 1.564000 15 16 0 2.047440 -0.290588 -0.023495 16 8 0 1.651030 1.329781 -0.202781 17 8 0 1.716196 -1.099047 -1.190666 18 1 0 1.001696 -0.121277 2.175375 19 1 0 0.223146 2.687397 -0.575427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396687 0.000000 3 C 2.422954 1.400171 0.000000 4 C 2.801837 2.431890 1.410035 0.000000 5 C 2.424837 2.803734 2.433012 1.402378 0.000000 6 C 1.399547 2.422432 2.799366 2.422711 1.396234 7 H 1.088404 2.157197 3.408991 3.890232 3.409657 8 H 2.156683 1.089215 2.162358 3.420678 3.892908 9 H 3.410226 3.891876 3.420669 2.163315 1.088213 10 H 2.159708 3.408271 3.888606 3.409417 2.156149 11 C 4.284848 3.776094 2.486138 1.484769 2.522299 12 C 3.801023 2.520719 1.498831 2.511389 3.799823 13 H 4.409596 3.180989 2.167756 2.941587 4.246745 14 H 4.839117 4.593377 3.428534 2.168768 2.661231 15 S 5.051183 4.277802 3.009877 2.666678 3.791963 16 O 4.763742 3.624183 2.454928 2.929131 4.264534 17 O 4.872232 4.352229 3.390637 2.991147 3.711153 18 H 4.832803 4.189854 2.866749 2.159769 3.246523 19 H 4.055899 2.673282 2.185048 3.437653 4.598626 6 7 8 9 10 6 C 0.000000 7 H 2.159947 0.000000 8 H 3.408404 2.482223 0.000000 9 H 2.157173 4.306806 4.981008 0.000000 10 H 1.089338 2.485965 4.305690 2.482219 0.000000 11 C 3.795053 5.373019 4.646815 2.747953 4.674592 12 C 4.297421 4.675541 2.734936 4.672309 5.386399 13 H 4.836592 5.281790 3.366737 5.039149 5.910574 14 H 4.050094 5.908667 5.550411 2.427346 4.739664 15 S 4.849559 6.073841 4.906111 4.132530 5.774431 16 O 5.018229 5.693669 3.928100 4.937771 6.069904 17 O 4.594093 5.805044 5.016493 3.993427 5.385554 18 H 4.455287 5.904354 4.956890 3.478782 5.353261 19 H 4.839355 4.743797 2.442628 5.552051 5.906801 11 12 13 14 15 11 C 0.000000 12 C 2.850054 0.000000 13 H 3.032443 1.109209 0.000000 14 H 1.102947 3.944873 4.112605 0.000000 15 S 1.843300 2.739499 3.246325 2.448649 0.000000 16 O 2.662265 1.437533 2.042442 3.647969 1.677760 17 O 2.650130 3.523486 4.311932 2.945821 1.457949 18 H 1.103933 2.903889 2.665282 1.767355 2.440753 19 H 3.919458 1.109107 1.808890 5.000356 3.535685 16 17 18 19 16 O 0.000000 17 O 2.622854 0.000000 18 H 2.860564 3.577258 0.000000 19 H 2.005203 4.116415 4.007705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9100707 0.8170182 0.6797480 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4574257047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000527 -0.000158 -0.000236 Rot= 1.000000 0.000223 -0.000067 0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.762540099778E-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=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-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 -0.000309092 0.000083738 0.000305602 2 6 -0.000089962 -0.000214654 -0.000292125 3 6 0.000052031 -0.000253236 -0.000489985 4 6 -0.000105394 -0.000203461 -0.000300807 5 6 -0.000338991 0.000066340 0.000233643 6 6 -0.000496166 0.000174418 0.000608964 7 1 -0.000026829 0.000017895 0.000049349 8 1 0.000001040 -0.000031615 -0.000042063 9 1 -0.000035366 0.000016492 0.000036076 10 1 -0.000039122 0.000053203 0.000098123 11 6 -0.000104854 -0.000359260 -0.000321822 12 6 0.000013861 -0.000094536 -0.000615284 13 1 -0.000065480 0.000016464 -0.000161595 14 1 -0.000013554 -0.000029979 -0.000054528 15 16 0.000553282 -0.000015921 0.000385116 16 8 0.000354552 0.000136267 0.001020618 17 8 0.000627321 0.000810045 -0.000379450 18 1 -0.000022000 -0.000058353 -0.000017277 19 1 0.000044724 -0.000113847 -0.000062555 ------------------------------------------------------------------- Cartesian Forces: Max 0.001020618 RMS 0.000300678 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 = 0.033913519 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 9.28988 # 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 -2.957441 0.164190 -0.584883 2 6 0 -1.955823 1.135208 -0.518193 3 6 0 -0.734760 0.843205 0.102183 4 6 0 -0.523732 -0.429722 0.670411 5 6 0 -1.531660 -1.402093 0.595107 6 6 0 -2.741920 -1.104206 -0.034040 7 1 0 -3.902257 0.390683 -1.075434 8 1 0 -2.122012 2.116263 -0.961333 9 1 0 -1.365549 -2.392721 1.013793 10 1 0 -3.519081 -1.864514 -0.101640 11 6 0 0.804375 -0.727949 1.263563 12 6 0 0.363922 1.862117 0.142759 13 1 0 0.470278 2.304471 1.154590 14 1 0 0.919828 -1.786147 1.552650 15 16 0 2.051312 -0.290507 -0.020620 16 8 0 1.657439 1.330838 -0.189293 17 8 0 1.724859 -1.088327 -1.196458 18 1 0 0.997287 -0.133023 2.173483 19 1 0 0.226591 2.674916 -0.599462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396625 0.000000 3 C 2.423516 1.400402 0.000000 4 C 2.802040 2.431598 1.409879 0.000000 5 C 2.424555 2.803078 2.432979 1.402531 0.000000 6 C 1.399538 2.422257 2.799940 2.423126 1.396170 7 H 1.088402 2.157184 3.409487 3.890433 3.409469 8 H 2.156443 1.089248 2.162455 3.420399 3.892281 9 H 3.409938 3.891232 3.420548 2.163315 1.088226 10 H 2.159770 3.408171 3.889182 3.409810 2.156185 11 C 4.285315 3.776864 2.487221 1.484802 2.521580 12 C 3.800509 2.519220 1.498976 2.513737 3.801699 13 H 4.399525 3.170385 2.166789 2.949288 4.249635 14 H 4.837983 4.592611 3.428558 2.168433 2.659734 15 S 5.060904 4.282216 3.010412 2.669786 3.801635 16 O 4.776471 3.633470 2.458731 2.931923 4.272534 17 O 4.885361 4.353340 3.386298 2.995851 3.730023 18 H 4.830816 4.192181 2.871113 2.158878 3.239966 19 H 4.054875 2.672121 2.184414 3.437200 4.597874 6 7 8 9 10 6 C 0.000000 7 H 2.159995 0.000000 8 H 3.408164 2.481918 0.000000 9 H 2.156994 4.306634 4.980391 0.000000 10 H 1.089320 2.486165 4.305516 2.482115 0.000000 11 C 3.794938 5.373512 4.647951 2.746347 4.674167 12 C 4.298440 4.674334 2.731937 4.674764 5.387506 13 H 4.832198 5.268269 3.351495 5.045166 5.905382 14 H 4.048584 5.907447 5.549929 2.425129 4.737799 15 S 4.861827 6.084541 4.908577 4.142977 5.789071 16 O 5.030697 5.707833 3.936647 4.944772 6.083940 17 O 4.615581 5.819498 5.012295 4.017123 5.412948 18 H 4.449497 5.902140 4.961490 3.469022 5.345262 19 H 4.838752 4.742537 2.441102 5.551437 5.906295 11 12 13 14 15 11 C 0.000000 12 C 2.856334 0.000000 13 H 3.052715 1.109410 0.000000 14 H 1.103034 3.950526 4.134454 0.000000 15 S 1.842643 2.740031 3.258021 2.447933 0.000000 16 O 2.660284 1.437255 2.040426 3.646099 1.677005 17 O 2.651200 3.514367 4.314219 2.948326 1.457973 18 H 1.104132 2.916431 2.693930 1.767556 2.439233 19 H 3.922268 1.109232 1.809229 5.001325 3.529646 16 17 18 19 16 O 0.000000 17 O 2.621314 0.000000 18 H 2.856816 3.577495 0.000000 19 H 2.005520 4.094290 4.020910 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9160352 0.8138937 0.6776140 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3541300562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\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) = -0.764139364896E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.88D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-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 -0.000260956 0.000078378 0.000263606 2 6 -0.000082188 -0.000190248 -0.000251681 3 6 0.000044228 -0.000221790 -0.000418864 4 6 -0.000097910 -0.000181788 -0.000256684 5 6 -0.000298097 0.000067571 0.000213929 6 6 -0.000429614 0.000161764 0.000534612 7 1 -0.000021927 0.000016190 0.000041952 8 1 0.000000654 -0.000028738 -0.000036170 9 1 -0.000031021 0.000016438 0.000032539 10 1 -0.000031080 0.000050017 0.000085675 11 6 -0.000090332 -0.000328512 -0.000291154 12 6 0.000023824 -0.000082908 -0.000552097 13 1 -0.000055539 0.000009294 -0.000158576 14 1 -0.000011826 -0.000025519 -0.000051402 15 16 0.000477869 -0.000010778 0.000326767 16 8 0.000263190 0.000122211 0.000907064 17 8 0.000574922 0.000715590 -0.000324466 18 1 -0.000018812 -0.000055443 -0.000017097 19 1 0.000044613 -0.000111731 -0.000047953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000907064 RMS 0.000264710 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 = 0.039344372 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 9.55556 # 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 -2.963407 0.165523 -0.579576 2 6 0 -1.956868 1.131994 -0.523275 3 6 0 -0.734010 0.838569 0.093431 4 6 0 -0.525157 -0.432945 0.665208 5 6 0 -1.537991 -1.401160 0.599744 6 6 0 -2.750884 -1.100869 -0.022999 7 1 0 -3.909889 0.394042 -1.065954 8 1 0 -2.121118 2.111493 -0.970641 9 1 0 -1.373939 -2.390491 1.022327 10 1 0 -3.532320 -1.857541 -0.081160 11 6 0 0.802525 -0.734950 1.257486 12 6 0 0.362689 1.859936 0.131068 13 1 0 0.455503 2.316727 1.138025 14 1 0 0.916696 -1.794957 1.540746 15 16 0 2.055120 -0.290389 -0.017797 16 8 0 1.663401 1.331802 -0.175735 17 8 0 1.733788 -1.077639 -1.202172 18 1 0 0.993076 -0.145371 2.171614 19 1 0 0.230291 2.661826 -0.623993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396552 0.000000 3 C 2.424075 1.400645 0.000000 4 C 2.802269 2.431321 1.409714 0.000000 5 C 2.424274 2.802409 2.432925 1.402697 0.000000 6 C 1.399533 2.422068 2.800492 2.423554 1.396099 7 H 1.088399 2.157166 3.409984 3.890661 3.409282 8 H 2.156196 1.089281 2.162557 3.420125 3.891642 9 H 3.409650 3.890578 3.420407 2.163320 1.088240 10 H 2.159831 3.408054 3.889734 3.410215 2.156214 11 C 4.285778 3.777676 2.488358 1.484837 2.520809 12 C 3.799864 2.517620 1.499119 2.516124 3.803550 13 H 4.389394 3.159595 2.165887 2.957354 4.252817 14 H 4.836781 4.591796 3.428558 2.168083 2.658204 15 S 5.070411 4.286575 3.011007 2.672948 3.811249 16 O 4.788596 3.642397 2.462379 2.934502 4.280112 17 O 4.898644 4.354804 3.382376 3.000928 3.749147 18 H 4.829023 4.194789 2.875727 2.158006 3.233278 19 H 4.053790 2.670992 2.183768 3.436619 4.596979 6 7 8 9 10 6 C 0.000000 7 H 2.160048 0.000000 8 H 3.407917 2.481617 0.000000 9 H 2.156806 4.306459 4.979765 0.000000 10 H 1.089301 2.486364 4.305334 2.482001 0.000000 11 C 3.794767 5.373997 4.649137 2.744652 4.673657 12 C 4.299354 4.672969 2.728798 4.677217 5.388485 13 H 4.827925 5.254607 3.335801 5.051549 5.900310 14 H 4.046999 5.906143 5.549390 2.422896 4.735846 15 S 4.873868 6.094950 4.910999 4.153401 5.803401 16 O 5.042532 5.721316 3.944918 4.951389 6.097243 17 O 4.637162 5.833995 5.008440 4.041032 5.440294 18 H 4.443708 5.900160 4.966427 3.458928 5.337202 19 H 4.838024 4.741231 2.439704 5.550661 5.905641 11 12 13 14 15 11 C 0.000000 12 C 2.862814 0.000000 13 H 3.073666 1.109610 0.000000 14 H 1.103126 3.956306 4.157021 0.000000 15 S 1.842003 2.740507 3.269824 2.447201 0.000000 16 O 2.658325 1.436978 2.038396 3.644242 1.676273 17 O 2.652283 3.505251 4.316509 2.950557 1.457999 18 H 1.104328 2.929585 2.723824 1.767756 2.437722 19 H 3.924984 1.109357 1.809563 5.002016 3.523216 16 17 18 19 16 O 0.000000 17 O 2.619911 0.000000 18 H 2.853317 3.577737 0.000000 19 H 2.005918 4.071658 4.034552 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9219197 0.8108279 0.6755142 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2517814117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\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) = -0.765545645363E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.71D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.08D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218800 0.000072946 0.000227898 2 6 -0.000075880 -0.000166911 -0.000212637 3 6 0.000037765 -0.000191506 -0.000355522 4 6 -0.000089291 -0.000161078 -0.000218130 5 6 -0.000257408 0.000066339 0.000190421 6 6 -0.000367193 0.000147092 0.000463856 7 1 -0.000017676 0.000014590 0.000035864 8 1 0.000000072 -0.000025797 -0.000030468 9 1 -0.000026589 0.000015929 0.000028557 10 1 -0.000023770 0.000046385 0.000073901 11 6 -0.000077111 -0.000296099 -0.000259900 12 6 0.000034572 -0.000070897 -0.000495083 13 1 -0.000046213 0.000002038 -0.000156972 14 1 -0.000010254 -0.000020854 -0.000047749 15 16 0.000408653 -0.000009028 0.000276466 16 8 0.000184070 0.000110725 0.000802571 17 8 0.000516306 0.000628848 -0.000272526 18 1 -0.000016102 -0.000052010 -0.000017009 19 1 0.000044848 -0.000110709 -0.000033538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000802571 RMS 0.000231421 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 = 0.000000071 at pt 43 Maximum DWI gradient std dev = 0.046474063 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 9.82126 # 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 -2.969230 0.166933 -0.574324 2 6 0 -1.957949 1.128856 -0.528144 3 6 0 -0.733314 0.833972 0.084907 4 6 0 -0.526584 -0.436134 0.660144 5 6 0 -1.544250 -1.400140 0.604425 6 6 0 -2.759636 -1.097446 -0.012084 7 1 0 -3.917280 0.397458 -1.056680 8 1 0 -2.120311 2.106818 -0.979620 9 1 0 -1.382236 -2.388157 1.030891 10 1 0 -3.545188 -1.850473 -0.061016 11 6 0 0.800722 -0.742133 1.251308 12 6 0 0.361497 1.857696 0.119030 13 1 0 0.440833 2.329481 1.120429 14 1 0 0.913586 -1.804014 1.528378 15 16 0 2.058858 -0.290252 -0.015007 16 8 0 1.668954 1.332668 -0.162064 17 8 0 1.742870 -1.066970 -1.207781 18 1 0 0.989040 -0.158238 2.169771 19 1 0 0.234304 2.648011 -0.649204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396466 0.000000 3 C 2.424633 1.400899 0.000000 4 C 2.802520 2.431055 1.409540 0.000000 5 C 2.423992 2.801728 2.432853 1.402875 0.000000 6 C 1.399534 2.421867 2.801029 2.423994 1.396020 7 H 1.088397 2.157144 3.410484 3.890910 3.409091 8 H 2.155941 1.089313 2.162664 3.419853 3.890990 9 H 3.409362 3.889912 3.420248 2.163328 1.088255 10 H 2.159893 3.407922 3.890266 3.410630 2.156239 11 C 4.286242 3.778534 2.489552 1.484875 2.519985 12 C 3.799100 2.515923 1.499262 2.518560 3.805388 13 H 4.379193 3.148563 2.165058 2.965869 4.256394 14 H 4.835519 4.590939 3.428536 2.167722 2.656644 15 S 5.079717 4.290911 3.011659 2.676120 3.820725 16 O 4.800171 3.651024 2.465884 2.936847 4.287240 17 O 4.911992 4.356561 3.378774 3.006247 3.768322 18 H 4.827390 4.197630 2.880563 2.157154 3.226482 19 H 4.052652 2.669918 2.183104 3.435883 4.595908 6 7 8 9 10 6 C 0.000000 7 H 2.160106 0.000000 8 H 3.407663 2.481319 0.000000 9 H 2.156610 4.306281 4.979128 0.000000 10 H 1.089282 2.486563 4.305143 2.481880 0.000000 11 C 3.794544 5.374479 4.650377 2.742861 4.673066 12 C 4.300178 4.671457 2.725521 4.679675 5.389352 13 H 4.823839 5.240770 3.319526 5.058429 5.895438 14 H 4.045346 5.904767 5.548802 2.420643 4.733814 15 S 4.885638 6.105100 4.913439 4.163681 5.817365 16 O 5.053747 5.734192 3.953003 4.957564 6.109817 17 O 4.658668 5.848476 5.004913 4.064908 5.467404 18 H 4.437925 5.898369 4.971640 3.448555 5.329099 19 H 4.837153 4.739902 2.438499 5.549677 5.904818 11 12 13 14 15 11 C 0.000000 12 C 2.869510 0.000000 13 H 3.095394 1.109809 0.000000 14 H 1.103221 3.962220 4.180395 0.000000 15 S 1.841374 2.740927 3.281801 2.446460 0.000000 16 O 2.656360 1.436702 2.036346 3.642382 1.675565 17 O 2.653353 3.496040 4.318766 2.952544 1.458029 18 H 1.104523 2.943355 2.755067 1.767953 2.436225 19 H 3.927576 1.109486 1.809894 5.002381 3.516332 16 17 18 19 16 O 0.000000 17 O 2.618636 0.000000 18 H 2.850006 3.577976 0.000000 19 H 2.006403 4.048316 4.048614 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9277360 0.8078346 0.6734533 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1511948574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000489 -0.000182 -0.000302 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) = -0.766772891391E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.51D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181896 0.000067597 0.000197303 2 6 -0.000070527 -0.000144848 -0.000175760 3 6 0.000032593 -0.000162509 -0.000299321 4 6 -0.000079898 -0.000141341 -0.000184470 5 6 -0.000218136 0.000063174 0.000164882 6 6 -0.000309308 0.000130972 0.000397529 7 1 -0.000013969 0.000013091 0.000030837 8 1 -0.000000605 -0.000022828 -0.000025088 9 1 -0.000022240 0.000015028 0.000024396 10 1 -0.000017271 0.000042391 0.000062918 11 6 -0.000065145 -0.000263020 -0.000228805 12 6 0.000046076 -0.000058566 -0.000443555 13 1 -0.000037425 -0.000005590 -0.000157092 14 1 -0.000008820 -0.000016165 -0.000043728 15 16 0.000345548 -0.000009623 0.000232780 16 8 0.000115082 0.000102067 0.000707472 17 8 0.000454228 0.000549398 -0.000224444 18 1 -0.000013793 -0.000048189 -0.000016972 19 1 0.000045506 -0.000111037 -0.000018882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707472 RMS 0.000200907 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 = 0.055981680 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 10.08695 # 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 -2.974922 0.168417 -0.569075 2 6 0 -1.959092 1.125817 -0.532740 3 6 0 -0.732665 0.829431 0.076601 4 6 0 -0.527988 -0.439275 0.655199 5 6 0 -1.550372 -1.399061 0.609070 6 6 0 -2.768132 -1.093977 -0.001350 7 1 0 -3.924473 0.400939 -1.047499 8 1 0 -2.119655 2.102283 -0.988159 9 1 0 -1.390335 -2.385767 1.039341 10 1 0 -3.557615 -1.843384 -0.041314 11 6 0 0.798971 -0.749457 1.245065 12 6 0 0.360368 1.855398 0.106545 13 1 0 0.426258 2.342871 1.101606 14 1 0 0.910498 -1.813253 1.515643 15 16 0 2.062519 -0.290113 -0.012234 16 8 0 1.674130 1.333435 -0.148227 17 8 0 1.751986 -1.056308 -1.213265 18 1 0 0.985159 -0.171533 2.167958 19 1 0 0.238697 2.633329 -0.675293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396369 0.000000 3 C 2.425191 1.401165 0.000000 4 C 2.802788 2.430796 1.409356 0.000000 5 C 2.423707 2.801034 2.432765 1.403064 0.000000 6 C 1.399540 2.421655 2.801554 2.424446 1.395933 7 H 1.088395 2.157116 3.410989 3.891176 3.408896 8 H 2.155678 1.089345 2.162777 3.419582 3.890325 9 H 3.409072 3.889235 3.420073 2.163340 1.088271 10 H 2.159956 3.407776 3.890782 3.411055 2.156257 11 C 4.286708 3.779438 2.490804 1.484916 2.519105 12 C 3.798227 2.514134 1.499409 2.521056 3.807225 13 H 4.368918 3.137228 2.164310 2.974928 4.260483 14 H 4.834207 4.590050 3.428500 2.167354 2.655055 15 S 5.088824 4.295246 3.012362 2.679261 3.829982 16 O 4.811243 3.659406 2.469257 2.938931 4.293885 17 O 4.925301 4.358541 3.375390 3.011672 3.787342 18 H 4.825884 4.200655 2.885589 2.156325 3.219608 19 H 4.051471 2.668931 2.182416 3.434954 4.594620 6 7 8 9 10 6 C 0.000000 7 H 2.160168 0.000000 8 H 3.407403 2.481020 0.000000 9 H 2.156406 4.306099 4.978479 0.000000 10 H 1.089261 2.486761 4.304943 2.481753 0.000000 11 C 3.794268 5.374959 4.651676 2.740965 4.672396 12 C 4.300927 4.669811 2.722103 4.682152 5.390125 13 H 4.820017 5.226721 3.302525 5.065955 5.890861 14 H 4.043631 5.903329 5.548178 2.418361 4.731708 15 S 4.897092 6.115014 4.915950 4.173700 5.830900 16 O 5.064346 5.746529 3.960986 4.963237 6.121664 17 O 4.679918 5.862869 5.001697 4.088505 5.494072 18 H 4.432155 5.896726 4.977065 3.437962 5.320974 19 H 4.836118 4.738575 2.437564 5.548427 5.903802 11 12 13 14 15 11 C 0.000000 12 C 2.876434 0.000000 13 H 3.118011 1.110008 0.000000 14 H 1.103319 3.968275 4.204674 0.000000 15 S 1.840747 2.741285 3.294024 2.445713 0.000000 16 O 2.654356 1.436428 2.034264 3.640501 1.674888 17 O 2.654389 3.486622 4.320949 2.954320 1.458067 18 H 1.104715 2.957741 2.787777 1.768145 2.434748 19 H 3.930004 1.109618 1.810225 5.002361 3.508916 16 17 18 19 16 O 0.000000 17 O 2.617487 0.000000 18 H 2.846809 3.578200 0.000000 19 H 2.006985 4.024038 4.063069 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9334915 0.8049290 0.6714374 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0532537636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000475 -0.000188 -0.000331 Rot= 1.000000 0.000234 -0.000065 0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.767835703426E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.17D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149720 0.000062294 0.000170827 2 6 -0.000065477 -0.000124269 -0.000141787 3 6 0.000028614 -0.000134883 -0.000249827 4 6 -0.000070167 -0.000122828 -0.000155100 5 6 -0.000181292 0.000058637 0.000139033 6 6 -0.000256542 0.000114185 0.000336405 7 1 -0.000010723 0.000011690 0.000026652 8 1 -0.000001275 -0.000019879 -0.000020158 9 1 -0.000018140 0.000013823 0.000020304 10 1 -0.000011663 0.000038141 0.000052851 11 6 -0.000054413 -0.000230308 -0.000198606 12 6 0.000058286 -0.000046065 -0.000396829 13 1 -0.000029074 -0.000013918 -0.000159179 14 1 -0.000007505 -0.000011632 -0.000039509 15 16 0.000288587 -0.000011657 0.000194682 16 8 0.000054320 0.000096364 0.000621614 17 8 0.000391385 0.000477363 -0.000180900 18 1 -0.000011825 -0.000044136 -0.000016937 19 1 0.000046625 -0.000112922 -0.000003535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000621614 RMS 0.000173365 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 = 0.068867726 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 10.35264 # 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 -2.980487 0.169974 -0.563789 2 6 0 -1.960315 1.122903 -0.537006 3 6 0 -0.732054 0.824966 0.068510 4 6 0 -0.529346 -0.442354 0.650360 5 6 0 -1.556299 -1.397950 0.613603 6 6 0 -2.776327 -1.090506 0.009145 7 1 0 -3.931500 0.404487 -1.038318 8 1 0 -2.119201 2.097934 -0.996147 9 1 0 -1.398139 -2.383370 1.047544 10 1 0 -3.569531 -1.836355 -0.022165 11 6 0 0.797276 -0.756877 1.238797 12 6 0 0.359333 1.853039 0.093516 13 1 0 0.411776 2.357029 1.081342 14 1 0 0.907434 -1.822606 1.502648 15 16 0 2.066091 -0.289992 -0.009462 16 8 0 1.678956 1.334101 -0.134171 17 8 0 1.761008 -1.045638 -1.218604 18 1 0 0.981419 -0.185157 2.166181 19 1 0 0.243547 2.617624 -0.702449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396261 0.000000 3 C 2.425751 1.401442 0.000000 4 C 2.803068 2.430543 1.409163 0.000000 5 C 2.423417 2.800327 2.432665 1.403262 0.000000 6 C 1.399551 2.421433 2.802072 2.424908 1.395837 7 H 1.088393 2.157083 3.411499 3.891455 3.408695 8 H 2.155406 1.089376 2.162896 3.419310 3.889647 9 H 3.408781 3.888546 3.419882 2.163353 1.088289 10 H 2.160020 3.407616 3.891288 3.411488 2.156271 11 C 4.287174 3.780391 2.492117 1.484961 2.518165 12 C 3.797257 2.512254 1.499562 2.523620 3.809077 13 H 4.358568 3.125529 2.163653 2.984628 4.265204 14 H 4.832853 4.589139 3.428456 2.166986 2.653434 15 S 5.097724 4.299595 3.013109 2.682326 3.838943 16 O 4.821844 3.667584 2.472503 2.940728 4.300017 17 O 4.938449 4.360664 3.372119 3.017068 3.806000 18 H 4.824474 4.203812 2.890771 2.155522 3.212689 19 H 4.050262 2.668065 2.181697 3.433792 4.593068 6 7 8 9 10 6 C 0.000000 7 H 2.160233 0.000000 8 H 3.407136 2.480719 0.000000 9 H 2.156194 4.305913 4.977819 0.000000 10 H 1.089240 2.486959 4.304733 2.481622 0.000000 11 C 3.793941 5.375439 4.653037 2.738960 4.671648 12 C 4.301621 4.668040 2.718542 4.684660 5.390824 13 H 4.816545 5.212430 3.284651 5.074280 5.886680 14 H 4.041858 5.901842 5.547533 2.416039 4.729531 15 S 4.908174 6.124699 4.918577 4.183345 5.843939 16 O 5.074328 5.758375 3.968934 4.968355 6.132777 17 O 4.700723 5.877076 4.998756 4.111589 5.520085 18 H 4.426411 5.895190 4.982636 3.427212 5.312857 19 H 4.834898 4.737278 2.436989 5.546851 5.902566 11 12 13 14 15 11 C 0.000000 12 C 2.883596 0.000000 13 H 3.141626 1.110206 0.000000 14 H 1.103418 3.974473 4.229956 0.000000 15 S 1.840115 2.741571 3.306559 2.444968 0.000000 16 O 2.652280 1.436155 2.032141 3.638574 1.674248 17 O 2.655368 3.476878 4.322999 2.955922 1.458115 18 H 1.104904 2.972739 2.822070 1.768329 2.433295 19 H 3.932214 1.109756 1.810559 5.001884 3.500876 16 17 18 19 16 O 0.000000 17 O 2.616465 0.000000 18 H 2.843646 3.578401 0.000000 19 H 2.007678 3.998574 4.077876 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9391891 0.8021279 0.6694755 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9589328105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000459 -0.000194 -0.000362 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) = -0.768749626261E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-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 -0.000121859 0.000057134 0.000147655 2 6 -0.000060317 -0.000105473 -0.000111466 3 6 0.000025820 -0.000108830 -0.000206691 4 6 -0.000060495 -0.000105722 -0.000129564 5 6 -0.000147901 0.000053252 0.000114408 6 6 -0.000209429 0.000097497 0.000281306 7 1 -0.000007877 0.000010377 0.000023126 8 1 -0.000001843 -0.000017021 -0.000015796 9 1 -0.000014431 0.000012416 0.000016488 10 1 -0.000007021 0.000033763 0.000043820 11 6 -0.000044927 -0.000199017 -0.000170038 12 6 0.000071042 -0.000033607 -0.000354264 13 1 -0.000021058 -0.000023259 -0.000163378 14 1 -0.000006309 -0.000007428 -0.000035261 15 16 0.000237964 -0.000014289 0.000161506 16 8 0.000000200 0.000093653 0.000544622 17 8 0.000330388 0.000413053 -0.000142522 18 1 -0.000010147 -0.000040013 -0.000016863 19 1 0.000048200 -0.000116485 0.000012913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544622 RMS 0.000149086 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 = 0.000000073 at pt 78 Maximum DWI gradient std dev = 0.086369064 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 10.61832 # 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 -2.985920 0.171597 -0.558437 2 6 0 -1.961626 1.120136 -0.540892 3 6 0 -0.731471 0.820594 0.060640 4 6 0 -0.530638 -0.445356 0.645625 5 6 0 -1.561975 -1.396833 0.617965 6 6 0 -2.784174 -1.087074 0.019346 7 1 0 -3.938372 0.408100 -1.029074 8 1 0 -2.118985 2.093813 -1.003490 9 1 0 -1.405565 -2.381010 1.055394 10 1 0 -3.580866 -1.829466 -0.003681 11 6 0 0.795645 -0.764347 1.232548 12 6 0 0.358425 1.850609 0.079858 13 1 0 0.397408 2.372060 1.059431 14 1 0 0.904399 -1.832005 1.489505 15 16 0 2.069561 -0.289904 -0.006685 16 8 0 1.683449 1.334667 -0.119847 17 8 0 1.769806 -1.034945 -1.223786 18 1 0 0.977812 -0.199010 2.164449 19 1 0 0.248936 2.600733 -0.730822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396142 0.000000 3 C 2.426314 1.401731 0.000000 4 C 2.803357 2.430291 1.408961 0.000000 5 C 2.423121 2.799608 2.432556 1.403470 0.000000 6 C 1.399567 2.421203 2.802587 2.425376 1.395732 7 H 1.088392 2.157044 3.412015 3.891742 3.408487 8 H 2.155125 1.089406 2.163020 3.419036 3.888957 9 H 3.408486 3.887847 3.419680 2.163368 1.088308 10 H 2.160085 3.407445 3.891787 3.411927 2.156278 11 C 4.287640 3.781390 2.493489 1.485012 2.517165 12 C 3.796202 2.510291 1.499725 2.526259 3.810955 13 H 4.348155 3.113421 2.163099 2.995053 4.270670 14 H 4.831467 4.588219 3.428412 2.166624 2.651784 15 S 5.106399 4.303959 3.013887 2.685276 3.847536 16 O 4.831988 3.675579 2.475618 2.942213 4.305605 17 O 4.951299 4.362832 3.368852 3.022309 3.824104 18 H 4.823135 4.207055 2.896075 2.154747 3.205761 19 H 4.049039 2.667364 2.180942 3.432347 4.591205 6 7 8 9 10 6 C 0.000000 7 H 2.160301 0.000000 8 H 3.406863 2.480414 0.000000 9 H 2.155976 4.305724 4.977150 0.000000 10 H 1.089217 2.487156 4.304513 2.481487 0.000000 11 C 3.793563 5.375917 4.654462 2.736843 4.670823 12 C 4.302275 4.666158 2.714839 4.687210 5.391470 13 H 4.813507 5.197882 3.265777 5.083542 5.883000 14 H 4.040032 5.900317 5.546884 2.413668 4.727284 15 S 4.918831 6.134146 4.921346 4.192522 5.856414 16 O 5.083686 5.769757 3.976887 4.972873 6.143146 17 O 4.720893 5.890975 4.996034 4.133949 5.545233 18 H 4.420708 5.893728 4.988288 3.416374 5.304782 19 H 4.833470 4.736048 2.436876 5.544881 5.901083 11 12 13 14 15 11 C 0.000000 12 C 2.890995 0.000000 13 H 3.166324 1.110403 0.000000 14 H 1.103516 3.980809 4.256308 0.000000 15 S 1.839472 2.741764 3.319450 2.444230 0.000000 16 O 2.650100 1.435885 2.029971 3.636584 1.673655 17 O 2.656274 3.466685 4.324839 2.957394 1.458175 18 H 1.105092 2.988327 2.858029 1.768505 2.431872 19 H 3.934142 1.109898 1.810895 5.000865 3.492110 16 17 18 19 16 O 0.000000 17 O 2.615569 0.000000 18 H 2.840440 3.578571 0.000000 19 H 2.008492 3.971676 4.092971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9448271 0.7994483 0.6675785 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8692777705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000441 -0.000199 -0.000397 Rot= 1.000000 0.000247 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.769531281011E-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 -0.000098041 0.000052137 0.000127222 2 6 -0.000054764 -0.000088713 -0.000085391 3 6 0.000024140 -0.000084616 -0.000169706 4 6 -0.000051245 -0.000090247 -0.000107547 5 6 -0.000118760 0.000047541 0.000092264 6 6 -0.000168520 0.000081709 0.000232972 7 1 -0.000005416 0.000009156 0.000020117 8 1 -0.000002243 -0.000014344 -0.000012080 9 1 -0.000011229 0.000010918 0.000013125 10 1 -0.000003384 0.000029424 0.000035939 11 6 -0.000036726 -0.000170149 -0.000143843 12 6 0.000084086 -0.000021399 -0.000315476 13 1 -0.000013291 -0.000033861 -0.000169634 14 1 -0.000005230 -0.000003707 -0.000031173 15 16 0.000194014 -0.000016872 0.000132921 16 8 -0.000048514 0.000093889 0.000476096 17 8 0.000273682 0.000356791 -0.000109822 18 1 -0.000008724 -0.000035986 -0.000016714 19 1 0.000050165 -0.000121672 0.000030729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476096 RMS 0.000128419 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 = 0.109814981 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 10.88400 # 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 -2.991205 0.173278 -0.553014 2 6 0 -1.963022 1.117534 -0.544363 3 6 0 -0.730904 0.816332 0.053003 4 6 0 -0.531845 -0.448270 0.641001 5 6 0 -1.567359 -1.395732 0.622115 6 6 0 -2.791635 -1.083719 0.029202 7 1 0 -3.945081 0.411768 -1.019743 8 1 0 -2.119017 2.089956 -1.010123 9 1 0 -1.412555 -2.378724 1.062819 10 1 0 -3.591568 -1.822786 0.014044 11 6 0 0.794086 -0.771824 1.226365 12 6 0 0.357682 1.848090 0.065517 13 1 0 0.383197 2.388010 1.035704 14 1 0 0.901404 -1.841388 1.476321 15 16 0 2.072916 -0.289861 -0.003898 16 8 0 1.687612 1.335136 -0.105227 17 8 0 1.778256 -1.024206 -1.228807 18 1 0 0.974337 -0.212995 2.162772 19 1 0 0.254943 2.582508 -0.760484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396014 0.000000 3 C 2.426878 1.402029 0.000000 4 C 2.803649 2.430041 1.408752 0.000000 5 C 2.422820 2.798879 2.432441 1.403684 0.000000 6 C 1.399587 2.420969 2.803100 2.425849 1.395618 7 H 1.088390 2.157000 3.412534 3.892032 3.408271 8 H 2.154836 1.089436 2.163149 3.418760 3.888258 9 H 3.408191 3.887141 3.419468 2.163385 1.088328 10 H 2.160153 3.407266 3.892282 3.412371 2.156281 11 C 4.288104 3.782433 2.494917 1.485070 2.516108 12 C 3.795079 2.508253 1.499900 2.528973 3.812868 13 H 4.337702 3.100882 2.162659 3.006256 4.276965 14 H 4.830060 4.587300 3.428372 2.166273 2.650107 15 S 5.114817 4.308325 3.014682 2.688079 3.855703 16 O 4.841669 3.683385 2.478591 2.943363 4.310627 17 O 4.963711 4.364938 3.365487 3.027285 3.841496 18 H 4.821849 4.210340 2.901463 2.154002 3.198860 19 H 4.047828 2.666876 2.180145 3.430570 4.588982 6 7 8 9 10 6 C 0.000000 7 H 2.160371 0.000000 8 H 3.406585 2.480105 0.000000 9 H 2.155751 4.305531 4.976473 0.000000 10 H 1.089194 2.487352 4.304286 2.481349 0.000000 11 C 3.793135 5.376393 4.655947 2.734619 4.669925 12 C 4.302908 4.664181 2.711004 4.689808 5.392082 13 H 4.810978 5.183087 3.245816 5.093841 5.879911 14 H 4.038162 5.898768 5.546243 2.411249 4.724975 15 S 4.929012 6.143331 4.924259 4.201160 5.868267 16 O 5.092405 5.780673 3.984849 4.976759 6.152759 17 O 4.740257 5.904432 4.993453 4.155424 5.569328 18 H 4.415068 5.892317 4.993965 3.405515 5.296786 19 H 4.831817 4.734926 2.437337 5.542454 5.899335 11 12 13 14 15 11 C 0.000000 12 C 2.898614 0.000000 13 H 3.192136 1.110598 0.000000 14 H 1.103613 3.987260 4.283747 0.000000 15 S 1.838815 2.741838 3.332704 2.443507 0.000000 16 O 2.647793 1.435615 2.027749 3.634519 1.673123 17 O 2.657096 3.455921 4.326363 2.958780 1.458249 18 H 1.105278 3.004465 2.895679 1.768671 2.430482 19 H 3.935707 1.110047 1.811235 4.999206 3.482521 16 17 18 19 16 O 0.000000 17 O 2.614793 0.000000 18 H 2.837128 3.578709 0.000000 19 H 2.009438 3.943120 4.108259 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9503994 0.7969060 0.6657590 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7853221729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000420 -0.000204 -0.000434 Rot= 1.000000 0.000256 -0.000065 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.770198273920E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-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=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.12D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078098 0.000047403 0.000109258 2 6 -0.000048830 -0.000074201 -0.000063914 3 6 0.000023496 -0.000062556 -0.000138732 4 6 -0.000042740 -0.000076591 -0.000088863 5 6 -0.000094412 0.000041967 0.000073485 6 6 -0.000134176 0.000067536 0.000191952 7 1 -0.000003345 0.000008031 0.000017527 8 1 -0.000002441 -0.000011935 -0.000009049 9 1 -0.000008601 0.000009446 0.000010324 10 1 -0.000000735 0.000025308 0.000029287 11 6 -0.000029821 -0.000144565 -0.000120750 12 6 0.000096957 -0.000009703 -0.000280369 13 1 -0.000005734 -0.000045800 -0.000177622 14 1 -0.000004281 -0.000000578 -0.000027441 15 16 0.000156861 -0.000019018 0.000108513 16 8 -0.000092452 0.000096684 0.000415683 17 8 0.000223504 0.000308980 -0.000082718 18 1 -0.000007518 -0.000032214 -0.000016475 19 1 0.000052368 -0.000128195 0.000049904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415683 RMS 0.000111692 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 = 0.140153119 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 11.14967 # 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 -2.996320 0.175005 -0.547530 2 6 0 -1.964486 1.115109 -0.547408 3 6 0 -0.730343 0.812191 0.045611 4 6 0 -0.532957 -0.451085 0.636505 5 6 0 -1.572430 -1.394660 0.626039 6 6 0 -2.798685 -1.080467 0.038679 7 1 0 -3.951605 0.415475 -1.010340 8 1 0 -2.119283 2.086383 -1.016022 9 1 0 -1.419085 -2.376533 1.069791 10 1 0 -3.601608 -1.816365 0.030945 11 6 0 0.792607 -0.779275 1.220284 12 6 0 0.357139 1.845452 0.050483 13 1 0 0.369211 2.404848 1.010057 14 1 0 0.898459 -1.850705 1.463185 15 16 0 2.076146 -0.289869 -0.001101 16 8 0 1.691435 1.335514 -0.090310 17 8 0 1.786265 -1.013399 -1.233671 18 1 0 0.970998 -0.227033 2.161161 19 1 0 0.261631 2.562835 -0.791407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395878 0.000000 3 C 2.427442 1.402334 0.000000 4 C 2.803941 2.429791 1.408539 0.000000 5 C 2.422514 2.798147 2.432323 1.403904 0.000000 6 C 1.399611 2.420731 2.803612 2.426323 1.395497 7 H 1.088388 2.156951 3.413055 3.892323 3.408049 8 H 2.154541 1.089466 2.163282 3.418482 3.887554 9 H 3.407894 3.886432 3.419250 2.163402 1.088350 10 H 2.160222 3.407080 3.892773 3.412815 2.156278 11 C 4.288564 3.783515 2.496396 1.485135 2.515000 12 C 3.793903 2.506156 1.500090 2.531753 3.814817 13 H 4.327248 3.087922 2.162344 3.018245 4.284122 14 H 4.828642 4.586392 3.428342 2.165938 2.648411 15 S 5.122948 4.312669 3.015476 2.690715 3.863414 16 O 4.850864 3.690972 2.481401 2.944167 4.315069 17 O 4.975562 4.366880 3.361943 3.031921 3.858071 18 H 4.820607 4.213639 2.906905 2.153290 3.192018 19 H 4.046659 2.666654 2.179305 3.428413 4.586360 6 7 8 9 10 6 C 0.000000 7 H 2.160442 0.000000 8 H 3.406306 2.479792 0.000000 9 H 2.155522 4.305335 4.975793 0.000000 10 H 1.089169 2.487545 4.304052 2.481208 0.000000 11 C 3.792662 5.376863 4.657485 2.732300 4.668962 12 C 4.303530 4.662130 2.707056 4.692453 5.392677 13 H 4.809008 5.168081 3.224751 5.105211 5.877474 14 H 4.036256 5.897205 5.545620 2.408789 4.722615 15 S 4.938684 6.152223 4.927297 4.209230 5.879464 16 O 5.100469 5.791099 3.992784 4.980007 6.161603 17 O 4.758691 5.917323 4.990925 4.175924 5.592243 18 H 4.409512 5.890947 4.999622 3.394693 5.288906 19 H 4.829930 4.733967 2.438485 5.539515 5.897310 11 12 13 14 15 11 C 0.000000 12 C 2.906416 0.000000 13 H 3.219021 1.110788 0.000000 14 H 1.103707 3.993787 4.312211 0.000000 15 S 1.838143 2.741758 3.346276 2.442804 0.000000 16 O 2.645351 1.435341 2.025477 3.632376 1.672672 17 O 2.657831 3.444486 4.327444 2.960121 1.458341 18 H 1.105462 3.021088 2.934959 1.768826 2.429130 19 H 3.936818 1.110198 1.811576 4.996807 3.472026 16 17 18 19 16 O 0.000000 17 O 2.614127 0.000000 18 H 2.833673 3.578815 0.000000 19 H 2.010521 3.912743 4.123618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9558994 0.7945124 0.6640288 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7079462496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000397 -0.000211 -0.000471 Rot= 1.000000 0.000265 -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) = -0.770768854825E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.05D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061975 0.000043003 0.000093809 2 6 -0.000042689 -0.000062016 -0.000047007 3 6 0.000023680 -0.000042868 -0.000113678 4 6 -0.000035315 -0.000065065 -0.000073433 5 6 -0.000074927 0.000036923 0.000058517 6 6 -0.000106570 0.000055624 0.000158418 7 1 -0.000001675 0.000007023 0.000015318 8 1 -0.000002447 -0.000009864 -0.000006693 9 1 -0.000006556 0.000008109 0.000008112 10 1 0.000001015 0.000021593 0.000023883 11 6 -0.000024216 -0.000122964 -0.000101266 12 6 0.000109001 0.000001090 -0.000249164 13 1 0.000001583 -0.000058861 -0.000186708 14 1 -0.000003476 0.000001926 -0.000024165 15 16 0.000126674 -0.000020324 0.000088287 16 8 -0.000131617 0.000101411 0.000363090 17 8 0.000181485 0.000269598 -0.000061164 18 1 -0.000006542 -0.000028860 -0.000016196 19 1 0.000054566 -0.000135478 0.000070041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363090 RMS 0.000099070 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 = 0.000000118 at pt 19 Maximum DWI gradient std dev = 0.177181228 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 11.41534 # 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 -3.001245 0.176771 -0.542009 2 6 0 -1.965992 1.112863 -0.550038 3 6 0 -0.729781 0.808174 0.038478 4 6 0 -0.533972 -0.453803 0.632149 5 6 0 -1.577190 -1.393624 0.629745 6 6 0 -2.805325 -1.077328 0.047767 7 1 0 -3.957917 0.419209 -1.000909 8 1 0 -2.119745 2.083099 -1.021207 9 1 0 -1.425170 -2.374444 1.076328 10 1 0 -3.610997 -1.810218 0.047009 11 6 0 0.791210 -0.786677 1.214328 12 6 0 0.356827 1.842658 0.034794 13 1 0 0.355536 2.422449 0.982474 14 1 0 0.895577 -1.859927 1.450149 15 16 0 2.079245 -0.289926 0.001705 16 8 0 1.694893 1.335809 -0.075130 17 8 0 1.793791 -1.002506 -1.238385 18 1 0 0.967797 -0.241072 2.159622 19 1 0 0.269040 2.541659 -0.823443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395737 0.000000 3 C 2.428000 1.402642 0.000000 4 C 2.804230 2.429545 1.408322 0.000000 5 C 2.422206 2.797416 2.432204 1.404127 0.000000 6 C 1.399637 2.420493 2.804120 2.426794 1.395370 7 H 1.088387 2.156897 3.413573 3.892611 3.407823 8 H 2.154243 1.089494 2.163415 3.418206 3.886851 9 H 3.407598 3.885726 3.419029 2.163421 1.088372 10 H 2.160293 3.406892 3.893258 3.413258 2.156271 11 C 4.289017 3.784627 2.497916 1.485209 2.513850 12 C 3.792695 2.504021 1.500296 2.534579 3.816794 13 H 4.316839 3.074589 2.162157 3.030970 4.292117 14 H 4.827220 4.585499 3.428318 2.165622 2.646711 15 S 5.130772 4.316964 3.016257 2.693181 3.870672 16 O 4.859533 3.698286 2.484019 2.944622 4.318934 17 O 4.986784 4.368590 3.358177 3.036191 3.873810 18 H 4.819408 4.216932 2.912376 2.152612 3.185257 19 H 4.045574 2.666754 2.178422 3.425839 4.583316 6 7 8 9 10 6 C 0.000000 7 H 2.160512 0.000000 8 H 3.406028 2.479479 0.000000 9 H 2.155290 4.305138 4.975116 0.000000 10 H 1.089145 2.487736 4.303816 2.481066 0.000000 11 C 3.792151 5.377327 4.659065 2.729907 4.667944 12 C 4.304149 4.660033 2.703027 4.695132 5.393263 13 H 4.807615 5.152926 3.202640 5.117608 5.875708 14 H 4.034329 5.895638 5.545017 2.406313 4.720221 15 S 4.947843 6.160798 4.930427 4.216748 5.890008 16 O 5.107867 5.800990 4.000620 4.982633 6.169674 17 O 4.776155 5.929571 4.988375 4.195453 5.613945 18 H 4.404056 5.889616 5.005232 3.383947 5.281166 19 H 4.827815 4.733228 2.440426 5.536023 5.895016 11 12 13 14 15 11 C 0.000000 12 C 2.914342 0.000000 13 H 3.246853 1.110971 0.000000 14 H 1.103798 4.000327 4.341556 0.000000 15 S 1.837457 2.741484 3.360069 2.442122 0.000000 16 O 2.642781 1.435061 2.023163 3.630167 1.672318 17 O 2.658486 3.432318 4.327945 2.961448 1.458450 18 H 1.105644 3.038109 2.975716 1.768971 2.427820 19 H 3.937384 1.110352 1.811913 4.993569 3.460577 16 17 18 19 16 O 0.000000 17 O 2.613553 0.000000 18 H 2.830077 3.578896 0.000000 19 H 2.011742 3.880483 4.138905 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9613239 0.7922706 0.6623953 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6376705628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000372 -0.000219 -0.000507 Rot= 1.000000 0.000275 -0.000063 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.771261350417E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-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=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.06D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049472 0.000039290 0.000081020 2 6 -0.000036940 -0.000052157 -0.000034289 3 6 0.000024539 -0.000025971 -0.000094231 4 6 -0.000029091 -0.000055612 -0.000061217 5 6 -0.000060239 0.000032602 0.000047207 6 6 -0.000085327 0.000046150 0.000132273 7 1 -0.000000420 0.000006162 0.000013486 8 1 -0.000002310 -0.000008166 -0.000004936 9 1 -0.000005055 0.000006978 0.000006457 10 1 0.000002023 0.000018424 0.000019681 11 6 -0.000019857 -0.000105691 -0.000085714 12 6 0.000119550 0.000010620 -0.000222445 13 1 0.000008566 -0.000072541 -0.000195937 14 1 -0.000002828 0.000003834 -0.000021479 15 16 0.000103252 -0.000020819 0.000072214 16 8 -0.000165636 0.000107162 0.000318076 17 8 0.000148543 0.000238475 -0.000044531 18 1 -0.000005776 -0.000026042 -0.000015931 19 1 0.000056479 -0.000142698 0.000090296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318076 RMS 0.000090384 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 = 0.218890528 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 11.68101 # 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 -3.005978 0.178576 -0.536472 2 6 0 -1.967518 1.110794 -0.552284 3 6 0 -0.729218 0.804277 0.031606 4 6 0 -0.534901 -0.456433 0.627939 5 6 0 -1.581668 -1.392622 0.633260 6 6 0 -2.811582 -1.074293 0.056484 7 1 0 -3.964003 0.422969 -0.991489 8 1 0 -2.120355 2.080097 -1.025729 9 1 0 -1.430860 -2.372452 1.082476 10 1 0 -3.619788 -1.804328 0.062278 11 6 0 0.789894 -0.794024 1.208496 12 6 0 0.356764 1.839665 0.018526 13 1 0 0.342264 2.440608 0.953029 14 1 0 0.892766 -1.869044 1.437215 15 16 0 2.082224 -0.290023 0.004519 16 8 0 1.697953 1.336033 -0.059759 17 8 0 1.800865 -0.991517 -1.242954 18 1 0 0.964725 -0.255099 2.158151 19 1 0 0.277174 2.518987 -0.856347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395593 0.000000 3 C 2.428549 1.402949 0.000000 4 C 2.804516 2.429304 1.408106 0.000000 5 C 2.421899 2.796693 2.432083 1.404351 0.000000 6 C 1.399666 2.420258 2.804618 2.427260 1.395239 7 H 1.088385 2.156840 3.414082 3.892896 3.407595 8 H 2.153946 1.089522 2.163547 3.417933 3.886156 9 H 3.407305 3.885029 3.418807 2.163441 1.088395 10 H 2.160364 3.406702 3.893733 3.413697 2.156260 11 C 4.289464 3.785763 2.499467 1.485293 2.512673 12 C 3.791474 2.501872 1.500519 2.537423 3.818783 13 H 4.306521 3.060958 2.162099 3.044330 4.300862 14 H 4.825805 4.584623 3.428296 2.165324 2.645023 15 S 5.138293 4.321195 3.017023 2.695494 3.877518 16 O 4.867640 3.705265 2.486417 2.944740 4.322239 17 O 4.997396 4.370062 3.354205 3.040124 3.888778 18 H 4.818251 4.220209 2.917861 2.151966 3.178579 19 H 4.044618 2.667228 2.177502 3.422820 4.579838 6 7 8 9 10 6 C 0.000000 7 H 2.160582 0.000000 8 H 3.405753 2.479171 0.000000 9 H 2.155057 4.304941 4.974447 0.000000 10 H 1.089120 2.487922 4.303582 2.480922 0.000000 11 C 3.791611 5.377782 4.660674 2.727465 4.666886 12 C 4.304766 4.657917 2.698962 4.697821 5.393845 13 H 4.806773 5.137699 3.179614 5.130913 5.874587 14 H 4.032399 5.894076 5.544430 2.403851 4.717816 15 S 4.956523 6.169056 4.933614 4.223774 5.899949 16 O 5.114595 5.810297 4.008267 4.984680 6.176983 17 O 4.792708 5.941187 4.985776 4.214102 5.634516 18 H 4.398701 5.888324 5.010783 3.373290 5.273571 19 H 4.825488 4.732773 2.443248 5.531961 5.892473 11 12 13 14 15 11 C 0.000000 12 C 2.922319 0.000000 13 H 3.275435 1.111142 0.000000 14 H 1.103886 4.006807 4.371565 0.000000 15 S 1.836762 2.740981 3.373940 2.441462 0.000000 16 O 2.640110 1.434769 2.020821 3.627916 1.672080 17 O 2.659073 3.419408 4.327740 2.962770 1.458576 18 H 1.105825 3.055429 3.017716 1.769108 2.426552 19 H 3.937321 1.110503 1.812242 4.989409 3.448163 16 17 18 19 16 O 0.000000 17 O 2.613049 0.000000 18 H 2.826384 3.578960 0.000000 19 H 2.013093 3.846393 4.153971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9666783 0.7901731 0.6608578 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5744899292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000347 -0.000228 -0.000540 Rot= 1.000000 0.000283 -0.000062 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.771693484349E-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=6.04D-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=3.72D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040412 0.000036324 0.000071152 2 6 -0.000031867 -0.000044371 -0.000024972 3 6 0.000025647 -0.000011953 -0.000080090 4 6 -0.000024174 -0.000048386 -0.000052027 5 6 -0.000049656 0.000029157 0.000039101 6 6 -0.000069908 0.000039209 0.000112840 7 1 0.000000443 0.000005482 0.000012052 8 1 -0.000002102 -0.000006829 -0.000003663 9 1 -0.000004015 0.000006072 0.000005274 10 1 0.000002485 0.000015876 0.000016570 11 6 -0.000016620 -0.000092759 -0.000074080 12 6 0.000128046 0.000018495 -0.000200931 13 1 0.000015073 -0.000086132 -0.000204296 14 1 -0.000002343 0.000005255 -0.000019443 15 16 0.000086065 -0.000020623 0.000060281 16 8 -0.000193978 0.000112936 0.000280441 17 8 0.000124697 0.000215095 -0.000032051 18 1 -0.000005221 -0.000023850 -0.000015768 19 1 0.000057842 -0.000148999 0.000109609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280441 RMS 0.000085053 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 = 0.261384509 at pt 273 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 11.94668 # 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 -3.010531 0.180431 -0.530927 2 6 0 -1.969052 1.108901 -0.554178 3 6 0 -0.728662 0.800490 0.024985 4 6 0 -0.535760 -0.458991 0.623863 5 6 0 -1.585909 -1.391649 0.636611 6 6 0 -2.817508 -1.071335 0.064871 7 1 0 -3.969874 0.426770 -0.982098 8 1 0 -2.121074 2.077369 -1.029651 9 1 0 -1.436225 -2.370548 1.088282 10 1 0 -3.628065 -1.798647 0.076837 11 6 0 0.788648 -0.801325 1.202764 12 6 0 0.356954 1.836430 0.001780 13 1 0 0.329483 2.459069 0.921863 14 1 0 0.890025 -1.878071 1.424339 15 16 0 2.085102 -0.290139 0.007347 16 8 0 1.700576 1.336195 -0.044298 17 8 0 1.807588 -0.980437 -1.247378 18 1 0 0.961760 -0.269140 2.156734 19 1 0 0.286006 2.494880 -0.889820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395448 0.000000 3 C 2.429082 1.403252 0.000000 4 C 2.804798 2.429073 1.407891 0.000000 5 C 2.421596 2.795984 2.431960 1.404573 0.000000 6 C 1.399697 2.420026 2.805102 2.427718 1.395108 7 H 1.088383 2.156782 3.414578 3.893177 3.407368 8 H 2.153655 1.089548 2.163675 3.417667 3.885475 9 H 3.407018 3.884346 3.418585 2.163463 1.088419 10 H 2.160434 3.406514 3.894193 3.414127 2.156246 11 C 4.289906 3.786915 2.501041 1.485388 2.511480 12 C 3.790259 2.499738 1.500757 2.540252 3.820761 13 H 4.296334 3.047116 2.162163 3.058190 4.310235 14 H 4.824400 4.583760 3.428269 2.165043 2.643364 15 S 5.145547 4.325366 3.017789 2.697687 3.884020 16 O 4.875154 3.711847 2.488569 2.944542 4.325015 17 O 5.007513 4.371369 3.350100 3.043801 3.903117 18 H 4.817129 4.223470 2.923352 2.151349 3.171973 19 H 4.043839 2.668123 2.176552 3.419340 4.575933 6 7 8 9 10 6 C 0.000000 7 H 2.160650 0.000000 8 H 3.405486 2.478871 0.000000 9 H 2.154824 4.304746 4.973793 0.000000 10 H 1.089095 2.488103 4.303352 2.480777 0.000000 11 C 3.791052 5.378232 4.662300 2.725000 4.665803 12 C 4.305379 4.655813 2.694907 4.700493 5.394422 13 H 4.806427 5.122478 3.155841 5.144961 5.874045 14 H 4.030482 5.892525 5.543851 2.401439 4.715423 15 S 4.964792 6.177030 4.936838 4.230397 5.909374 16 O 5.120664 5.818980 4.015628 4.986201 6.183552 17 O 4.808510 5.952283 4.983168 4.232025 5.654143 18 H 4.393436 5.887068 5.016276 3.362712 5.266104 19 H 4.822979 4.732665 2.447019 5.527328 5.889716 11 12 13 14 15 11 C 0.000000 12 C 2.930269 0.000000 13 H 3.304529 1.111300 0.000000 14 H 1.103971 4.013147 4.401985 0.000000 15 S 1.836062 2.740223 3.387726 2.440819 0.000000 16 O 2.637379 1.434461 2.018467 3.625657 1.671972 17 O 2.659607 3.405800 4.326732 2.964074 1.458719 18 H 1.106005 3.072953 3.060687 1.769238 2.425325 19 H 3.936563 1.110649 1.812558 4.984262 3.434819 16 17 18 19 16 O 0.000000 17 O 2.612592 0.000000 18 H 2.822675 3.579014 0.000000 19 H 2.014563 3.810628 4.168686 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9719785 0.7882021 0.6594068 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5178458766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000322 -0.000239 -0.000568 Rot= 1.000000 0.000290 -0.000062 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.772081724843E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.82D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034389 0.000034344 0.000064247 2 6 -0.000027835 -0.000038379 -0.000018201 3 6 0.000026742 -0.000000866 -0.000070647 4 6 -0.000020474 -0.000043180 -0.000045614 5 6 -0.000042562 0.000026544 0.000033499 6 6 -0.000059351 0.000034501 0.000099283 7 1 0.000000979 0.000004996 0.000011033 8 1 -0.000001884 -0.000005803 -0.000002753 9 1 -0.000003346 0.000005375 0.000004459 10 1 0.000002585 0.000013941 0.000014392 11 6 -0.000014339 -0.000083894 -0.000066070 12 6 0.000134207 0.000024404 -0.000185149 13 1 0.000020962 -0.000098932 -0.000211011 14 1 -0.000002011 0.000006320 -0.000018050 15 16 0.000074327 -0.000019896 0.000052408 16 8 -0.000216404 0.000117904 0.000249907 17 8 0.000109159 0.000198685 -0.000022945 18 1 -0.000004865 -0.000022319 -0.000015790 19 1 0.000058498 -0.000153746 0.000127003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249907 RMS 0.000082223 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 = 0.000000163 at pt 27 Maximum DWI gradient std dev = 0.300022459 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 12.21236 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001398 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 -2.820415 0.158295 -0.747908 2 6 0 -1.980258 1.183115 -0.479107 3 6 0 -0.806059 1.011834 0.374625 4 6 0 -0.531217 -0.325994 0.903974 5 6 0 -1.469844 -1.393753 0.560412 6 6 0 -2.556510 -1.163138 -0.211464 7 1 0 -3.703209 0.286234 -1.370653 8 1 0 -2.154455 2.181183 -0.882294 9 1 0 -1.256016 -2.385634 0.957714 10 1 0 -3.260708 -1.957887 -0.457875 11 6 0 0.625364 -0.610601 1.580008 12 6 0 0.070643 2.040213 0.556277 13 1 0 0.847605 2.051266 1.312839 14 1 0 0.860496 -1.616244 1.904306 15 16 0 2.028620 -0.270903 -0.276174 16 8 0 1.741504 1.136441 -0.437104 17 8 0 1.777569 -1.375545 -1.139488 18 1 0 1.205098 0.141363 2.102380 19 1 0 -0.007266 2.972754 0.011105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352174 0.000000 3 C 2.458910 1.461827 0.000000 4 C 2.864206 2.507996 1.464764 0.000000 5 C 2.438155 2.825132 2.502394 1.462588 0.000000 6 C 1.450381 2.430761 2.852732 2.459028 1.352708 7 H 1.087890 2.137243 3.459186 3.950986 3.396953 8 H 2.133925 1.090433 2.182978 3.480171 3.915387 9 H 3.439195 3.914709 3.476383 2.184110 1.089678 10 H 2.180872 3.392034 3.941776 3.459455 2.135966 11 C 4.228923 3.774472 2.476735 1.369563 2.458210 12 C 3.687916 2.452107 1.363513 2.466184 3.763674 13 H 4.613501 3.458550 2.166857 2.778432 4.219582 14 H 4.871585 4.646176 3.467582 2.145291 2.699266 15 S 4.890796 4.269244 3.178735 2.819317 3.768278 16 O 4.675947 3.722291 2.676660 3.017030 4.208287 17 O 4.862866 4.593921 3.829785 3.256960 3.665472 18 H 4.932462 4.230345 2.790629 2.160877 3.448124 19 H 4.051060 2.708471 2.148354 3.457380 4.637592 6 7 8 9 10 6 C 0.000000 7 H 2.181587 0.000000 8 H 3.434551 2.495589 0.000000 9 H 2.133719 4.306846 5.004861 0.000000 10 H 1.090064 2.462732 4.305325 2.491115 0.000000 11 C 3.693100 5.314815 4.645899 2.660372 4.590175 12 C 4.213408 4.586007 2.653378 4.637811 5.302000 13 H 4.923808 5.570133 3.721270 4.923151 6.007243 14 H 4.044467 5.930614 5.592452 2.442872 4.762452 15 S 4.671582 5.861923 4.886534 4.096755 5.554811 16 O 4.879744 5.589210 4.058099 4.830699 5.881958 17 O 4.437407 5.731830 5.308227 3.823764 5.117417 18 H 4.604920 6.014518 4.935153 3.708511 5.559243 19 H 4.863515 4.773535 2.456658 5.582810 5.925879 11 12 13 14 15 11 C 0.000000 12 C 2.895265 0.000000 13 H 2.684457 1.084518 0.000000 14 H 1.082485 3.976271 3.714919 0.000000 15 S 2.351581 3.141322 3.051594 2.815839 0.000000 16 O 2.892519 2.143685 2.167547 3.719630 1.445320 17 O 3.050963 4.178112 4.315296 3.188047 1.424280 18 H 1.083704 2.698714 2.097357 1.801989 2.550621 19 H 3.962589 1.083012 1.809546 5.039456 3.840399 16 17 18 19 16 O 0.000000 17 O 2.608586 0.000000 18 H 2.779728 3.624699 0.000000 19 H 2.575098 4.839132 3.722906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487324 0.8073803 0.6867356 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6960469454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= 0.012924 0.005901 0.008272 Rot= 0.999984 -0.005554 -0.000731 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) = -0.553633597582E-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=3.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=1.99D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=4.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065424 -0.000143425 -0.000078767 2 6 -0.000117080 0.000089860 0.000044192 3 6 -0.000457513 -0.000005432 0.000180107 4 6 -0.000351789 0.000117488 0.000076767 5 6 0.000060130 -0.000031239 0.000013555 6 6 -0.000047772 -0.000015970 -0.000110881 7 1 0.000004329 -0.000016326 -0.000018604 8 1 -0.000020195 -0.000000220 -0.000010038 9 1 0.000001337 -0.000008172 -0.000008688 10 1 0.000004500 -0.000004688 -0.000012577 11 6 -0.000621361 0.000085690 0.001220439 12 6 -0.000892644 0.000845078 0.000979774 13 1 -0.000146151 0.000061076 -0.000112270 14 1 -0.000089083 0.000010186 0.000135089 15 16 0.001147100 -0.000559121 -0.001546470 16 8 0.001662370 -0.000092083 -0.000832933 17 8 0.000205265 -0.000368478 -0.000122811 18 1 -0.000072530 -0.000051634 -0.000001676 19 1 -0.000203490 0.000087409 0.000205791 ------------------------------------------------------------------- Cartesian Forces: Max 0.001662370 RMS 0.000471225 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 = 0.000002325 at pt 21 Maximum DWI gradient std dev = 0.068581537 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 0.26564 # 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 -2.820841 0.158039 -0.749074 2 6 0 -1.983292 1.183453 -0.479251 3 6 0 -0.808683 1.015347 0.377264 4 6 0 -0.532238 -0.325688 0.907170 5 6 0 -1.470512 -1.394518 0.559694 6 6 0 -2.556163 -1.164380 -0.212135 7 1 0 -3.702920 0.284031 -1.373342 8 1 0 -2.157722 2.181326 -0.882938 9 1 0 -1.255799 -2.386446 0.956571 10 1 0 -3.260047 -1.958947 -0.459818 11 6 0 0.614025 -0.609423 1.593971 12 6 0 0.054823 2.048675 0.567834 13 1 0 0.847642 2.052907 1.307165 14 1 0 0.850579 -1.614072 1.919602 15 16 0 2.033767 -0.272124 -0.283466 16 8 0 1.757575 1.132588 -0.444402 17 8 0 1.779509 -1.378924 -1.140695 18 1 0 1.204512 0.143797 2.101615 19 1 0 -0.032044 2.986599 0.033763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351209 0.000000 3 C 2.460161 1.463415 0.000000 4 C 2.866154 2.511021 1.468195 0.000000 5 C 2.438585 2.826355 2.505743 1.464068 0.000000 6 C 1.451602 2.431429 2.855221 2.460187 1.351785 7 H 1.087956 2.136698 3.460643 3.952938 3.396734 8 H 2.133386 1.090477 2.183466 3.483074 3.916645 9 H 3.439911 3.915994 3.479613 2.184652 1.089740 10 H 2.181330 3.391925 3.944149 3.460799 2.135513 11 C 4.228139 3.776071 2.478780 1.366060 2.455891 12 C 3.684860 2.449268 1.360047 2.469289 3.765939 13 H 4.612635 3.458528 2.164407 2.778809 4.221053 14 H 4.872528 4.648813 3.470706 2.144093 2.699077 15 S 4.895819 4.277125 3.189618 2.829287 3.775004 16 O 4.690892 3.741376 2.697140 3.032583 4.220784 17 O 4.866091 4.600213 3.838681 3.263010 3.667997 18 H 4.932554 4.231294 2.790330 2.159494 3.449592 19 H 4.048576 2.705899 2.146391 3.461832 4.641118 6 7 8 9 10 6 C 0.000000 7 H 2.182051 0.000000 8 H 3.435474 2.495568 0.000000 9 H 2.133135 4.306779 5.006176 0.000000 10 H 1.090016 2.462034 4.305347 2.491168 0.000000 11 C 3.690541 5.314059 4.648219 2.657129 4.587777 12 C 4.212995 4.582878 2.649093 4.641029 5.301459 13 H 4.923931 5.569708 3.720921 4.924960 6.007520 14 H 4.043812 5.931326 5.595458 2.441479 4.762123 15 S 4.676394 5.865723 4.893604 4.102353 5.558861 16 O 4.892683 5.603569 4.076975 4.840119 5.893586 17 O 4.439178 5.733809 5.314471 3.824490 5.118314 18 H 4.605154 6.014805 4.935960 3.710308 5.560103 19 H 4.864387 4.770655 2.450982 5.587375 5.926385 11 12 13 14 15 11 C 0.000000 12 C 2.903644 0.000000 13 H 2.687905 1.084061 0.000000 14 H 1.082272 3.984497 3.717771 0.000000 15 S 2.377857 3.166549 3.056594 2.838005 0.000000 16 O 2.915007 2.182476 2.177832 3.735679 1.440623 17 O 3.070648 4.200244 4.317158 3.206810 1.422848 18 H 1.083382 2.702374 2.098382 1.802360 2.559154 19 H 3.972786 1.082811 1.807534 5.049910 3.871367 16 17 18 19 16 O 0.000000 17 O 2.606338 0.000000 18 H 2.786717 3.627930 0.000000 19 H 2.620828 4.870202 3.726474 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6395865 0.8037541 0.6844222 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3033281734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000391 0.000182 0.000269 Rot= 1.000000 -0.000030 0.000032 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.585385021606E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.42D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.24D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083905 -0.000132155 -0.000139356 2 6 -0.000306995 0.000087121 0.000049290 3 6 -0.000534477 0.000215328 0.000317075 4 6 -0.000349127 0.000140381 0.000273501 5 6 -0.000001825 -0.000061663 -0.000032716 6 6 -0.000010846 -0.000095443 -0.000142351 7 1 0.000005788 -0.000024967 -0.000029054 8 1 -0.000035934 0.000000221 -0.000007886 9 1 0.000003479 -0.000008983 -0.000014261 10 1 0.000008921 -0.000011039 -0.000022910 11 6 -0.001199096 0.000186558 0.001787759 12 6 -0.001668571 0.001155264 0.001450651 13 1 -0.000112016 0.000059228 -0.000097718 14 1 -0.000126512 0.000025119 0.000192327 15 16 0.001777341 -0.000645953 -0.002453017 16 8 0.002655512 -0.000389447 -0.001230259 17 8 0.000331047 -0.000593971 -0.000203756 18 1 -0.000063530 -0.000022739 0.000004733 19 1 -0.000289253 0.000117141 0.000297949 ------------------------------------------------------------------- Cartesian Forces: Max 0.002655512 RMS 0.000735224 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 = 0.000001786 at pt 14 Maximum DWI gradient std dev = 0.039528521 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 0.53125 # 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 -2.821381 0.157599 -0.750283 2 6 0 -1.986548 1.183818 -0.479080 3 6 0 -0.811746 1.018677 0.380041 4 6 0 -0.533675 -0.325092 0.910318 5 6 0 -1.471158 -1.395118 0.559041 6 6 0 -2.555829 -1.165622 -0.213017 7 1 0 -3.702583 0.281702 -1.376271 8 1 0 -2.161370 2.181475 -0.883229 9 1 0 -1.255411 -2.387115 0.955327 10 1 0 -3.259084 -1.960233 -0.462138 11 6 0 0.602852 -0.607757 1.607798 12 6 0 0.039521 2.056802 0.579311 13 1 0 0.846515 2.055163 1.302627 14 1 0 0.839914 -1.611307 1.935790 15 16 0 2.039099 -0.273560 -0.290909 16 8 0 1.773781 1.129204 -0.451517 17 8 0 1.781524 -1.382608 -1.142004 18 1 0 1.202904 0.146476 2.101908 19 1 0 -0.057299 3.000266 0.057202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350416 0.000000 3 C 2.461244 1.464760 0.000000 4 C 2.867785 2.513579 1.471133 0.000000 5 C 2.438926 2.827407 2.508640 1.465342 0.000000 6 C 1.452613 2.432024 2.857395 2.461195 1.351018 7 H 1.088016 2.136245 3.461893 3.954576 3.396529 8 H 2.132924 1.090513 2.183904 3.485554 3.917723 9 H 3.440485 3.917097 3.482415 2.185147 1.089793 10 H 2.181702 3.391857 3.946218 3.461962 2.135144 11 C 4.227492 3.777538 2.480678 1.363110 2.453843 12 C 3.682330 2.446886 1.357228 2.472152 3.768065 13 H 4.611795 3.458319 2.162244 2.779288 4.222436 14 H 4.873305 4.651152 3.473493 2.143056 2.698746 15 S 4.901142 4.285464 3.201151 2.839853 3.781827 16 O 4.706250 3.760827 2.718208 3.048594 4.233564 17 O 4.869540 4.606993 3.848096 3.269635 3.670648 18 H 4.932544 4.232042 2.790049 2.158232 3.450733 19 H 4.046349 2.703531 2.144786 3.465940 4.644377 6 7 8 9 10 6 C 0.000000 7 H 2.182419 0.000000 8 H 3.436254 2.495509 0.000000 9 H 2.132641 4.306691 5.007301 0.000000 10 H 1.089971 2.461423 4.305350 2.491213 0.000000 11 C 3.688338 5.313433 4.650372 2.654236 4.585671 12 C 4.212795 4.580243 2.645466 4.643989 5.301131 13 H 4.924081 5.569197 3.720389 4.926717 6.007807 14 H 4.043152 5.931906 5.598194 2.439994 4.761680 15 S 4.681368 5.869689 4.901223 4.107799 5.562817 16 O 4.905979 5.618185 4.096226 4.849713 5.905461 17 O 4.441028 5.735873 5.321284 3.825024 5.118945 18 H 4.605274 6.014966 4.936659 3.711744 5.560746 19 H 4.865212 4.767969 2.445801 5.591598 5.926862 11 12 13 14 15 11 C 0.000000 12 C 2.911186 0.000000 13 H 2.691402 1.083710 0.000000 14 H 1.082077 3.991953 3.720745 0.000000 15 S 2.404076 3.191580 3.063424 2.861083 0.000000 16 O 2.937497 2.220518 2.189576 3.752565 1.436641 17 O 3.090481 4.222208 4.320733 3.226724 1.421512 18 H 1.083086 2.705754 2.099749 1.802543 2.569285 19 H 3.982207 1.082634 1.805874 5.059712 3.903076 16 17 18 19 16 O 0.000000 17 O 2.605002 0.000000 18 H 2.794930 3.632612 0.000000 19 H 2.666931 4.901933 3.730020 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304586 0.8000288 0.6820313 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9034531791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000425 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) = -0.628001883462E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.89D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-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=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109690 -0.000149510 -0.000178529 2 6 -0.000443644 0.000089807 0.000093359 3 6 -0.000632164 0.000321561 0.000416191 4 6 -0.000401011 0.000183255 0.000374624 5 6 -0.000034502 -0.000057038 -0.000049978 6 6 0.000008228 -0.000141383 -0.000188029 7 1 0.000007030 -0.000031130 -0.000037680 8 1 -0.000049180 0.000000967 -0.000002141 9 1 0.000005856 -0.000007807 -0.000016978 10 1 0.000014685 -0.000016829 -0.000032556 11 6 -0.001494838 0.000303155 0.002088102 12 6 -0.002032160 0.001286363 0.001705097 13 1 -0.000110276 0.000065050 -0.000081728 14 1 -0.000153302 0.000040087 0.000230040 15 16 0.002193113 -0.000767532 -0.003009860 16 8 0.003223747 -0.000469817 -0.001406714 17 8 0.000412023 -0.000772191 -0.000268768 18 1 -0.000070874 -0.000003396 0.000018964 19 1 -0.000333041 0.000126387 0.000346587 ------------------------------------------------------------------- Cartesian Forces: Max 0.003223747 RMS 0.000888330 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 = 0.000001220 at pt 14 Maximum DWI gradient std dev = 0.022529101 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 0.79689 # 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 -2.822056 0.156973 -0.751547 2 6 0 -1.990112 1.184218 -0.478540 3 6 0 -0.815296 1.021873 0.383014 4 6 0 -0.535551 -0.324188 0.913477 5 6 0 -1.471807 -1.395541 0.558458 6 6 0 -2.555480 -1.166896 -0.214151 7 1 0 -3.702224 0.279229 -1.379445 8 1 0 -2.165544 2.181671 -0.883001 9 1 0 -1.254882 -2.387605 0.954055 10 1 0 -3.257761 -1.961789 -0.464924 11 6 0 0.591828 -0.605521 1.621447 12 6 0 0.024744 2.064530 0.590655 13 1 0 0.844176 2.057970 1.299347 14 1 0 0.828681 -1.607860 1.952672 15 16 0 2.044641 -0.275206 -0.298538 16 8 0 1.790164 1.126236 -0.458340 17 8 0 1.783628 -1.386603 -1.143435 18 1 0 1.200247 0.149577 2.103209 19 1 0 -0.082453 3.013388 0.080815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349776 0.000000 3 C 2.462187 1.465886 0.000000 4 C 2.869133 2.515700 1.473610 0.000000 5 C 2.439177 2.828278 2.511111 1.466428 0.000000 6 C 1.453439 2.432545 2.859292 2.462075 1.350389 7 H 1.088071 2.135875 3.462966 3.955934 3.396333 8 H 2.132532 1.090541 2.184284 3.487627 3.918612 9 H 3.440929 3.918011 3.484805 2.185583 1.089837 10 H 2.182005 3.391825 3.948022 3.462969 2.134849 11 C 4.226949 3.778826 2.482363 1.360645 2.452074 12 C 3.680292 2.444948 1.354960 2.474696 3.769986 13 H 4.610988 3.457964 2.160327 2.779787 4.223675 14 H 4.873943 4.653180 3.475915 2.142165 2.698362 15 S 4.906806 4.294363 3.213436 2.851101 3.788800 16 O 4.722078 3.780775 2.739925 3.065055 4.246610 17 O 4.873246 4.614359 3.858135 3.276920 3.673469 18 H 4.932404 4.232528 2.789692 2.157061 3.451597 19 H 4.044423 2.701463 2.143482 3.469587 4.647268 6 7 8 9 10 6 C 0.000000 7 H 2.182707 0.000000 8 H 3.436905 2.495421 0.000000 9 H 2.132227 4.306589 5.008230 0.000000 10 H 1.089928 2.460906 4.305345 2.491254 0.000000 11 C 3.686476 5.312910 4.652290 2.651711 4.583857 12 C 4.212764 4.578087 2.642489 4.646613 5.300975 13 H 4.924235 5.568626 3.719726 4.928327 6.008078 14 H 4.042538 5.932386 5.600623 2.438539 4.761203 15 S 4.686507 5.873859 4.909532 4.113159 5.566662 16 O 4.919625 5.633133 4.116055 4.859449 5.917558 17 O 4.442938 5.738054 5.328824 3.825443 5.119260 18 H 4.605295 6.014973 4.937145 3.712884 5.561206 19 H 4.865967 4.765577 2.441303 5.595343 5.927293 11 12 13 14 15 11 C 0.000000 12 C 2.917755 0.000000 13 H 2.694738 1.083400 0.000000 14 H 1.081893 3.998482 3.723625 0.000000 15 S 2.430251 3.216367 3.072143 2.884870 0.000000 16 O 2.959815 2.257763 2.202835 3.769974 1.433295 17 O 3.110473 4.243944 4.326064 3.247576 1.420275 18 H 1.082794 2.708629 2.101176 1.802584 2.581052 19 H 3.990577 1.082478 1.804518 5.068525 3.934881 16 17 18 19 16 O 0.000000 17 O 2.604565 0.000000 18 H 2.804174 3.638801 0.000000 19 H 2.712697 4.933656 3.733203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6213989 0.7961955 0.6795578 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4975652434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\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) = -0.676112671124E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.66D-08 Max=9.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.72D-09 Max=2.96D-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 -0.000133464 -0.000166833 -0.000201211 2 6 -0.000546930 0.000091217 0.000148651 3 6 -0.000711664 0.000375686 0.000483266 4 6 -0.000452068 0.000226378 0.000435364 5 6 -0.000055103 -0.000037835 -0.000053972 6 6 0.000025813 -0.000170799 -0.000232591 7 1 0.000007493 -0.000034864 -0.000043050 8 1 -0.000060256 0.000002012 0.000005936 9 1 0.000008103 -0.000005403 -0.000018006 10 1 0.000020913 -0.000021746 -0.000041147 11 6 -0.001623542 0.000414833 0.002184143 12 6 -0.002163504 0.001290861 0.001794297 13 1 -0.000110080 0.000068496 -0.000058587 14 1 -0.000167158 0.000053536 0.000247768 15 16 0.002423944 -0.000856630 -0.003295023 16 8 0.003501100 -0.000481251 -0.001437084 17 8 0.000460106 -0.000883994 -0.000314831 18 1 -0.000078510 0.000013716 0.000033580 19 1 -0.000345193 0.000122620 0.000362497 ------------------------------------------------------------------- Cartesian Forces: Max 0.003501100 RMS 0.000959596 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 = 0.000000836 at pt 33 Maximum DWI gradient std dev = 0.015843713 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 1.06255 # 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 -2.822873 0.156186 -0.752858 2 6 0 -1.994027 1.184660 -0.477627 3 6 0 -0.819333 1.024982 0.386199 4 6 0 -0.537849 -0.322983 0.916697 5 6 0 -1.472464 -1.395794 0.557943 6 6 0 -2.555081 -1.168219 -0.215551 7 1 0 -3.701883 0.276619 -1.382811 8 1 0 -2.170320 2.181949 -0.882176 9 1 0 -1.254224 -2.387912 0.952788 10 1 0 -3.256036 -1.963624 -0.468221 11 6 0 0.580959 -0.602705 1.634842 12 6 0 0.010438 2.071847 0.601832 13 1 0 0.840744 2.061166 1.297286 14 1 0 0.817110 -1.603731 1.969952 15 16 0 2.050375 -0.277041 -0.306320 16 8 0 1.806748 1.123562 -0.464854 17 8 0 1.785823 -1.390847 -1.144992 18 1 0 1.196653 0.153184 2.105364 19 1 0 -0.107140 3.025795 0.104223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349257 0.000000 3 C 2.463012 1.466833 0.000000 4 C 2.870252 2.517455 1.475693 0.000000 5 C 2.439354 2.828989 2.513212 1.467355 0.000000 6 C 1.454118 2.433002 2.860953 2.462850 1.349868 7 H 1.088119 2.135572 3.463891 3.957066 3.396145 8 H 2.132197 1.090562 2.184608 3.489354 3.919336 9 H 3.441268 3.918758 3.486832 2.185961 1.089876 10 H 2.182257 3.391821 3.949598 3.463848 2.134613 11 C 4.226476 3.779914 2.483806 1.358569 2.450561 12 C 3.678668 2.443402 1.353124 2.476887 3.771666 13 H 4.610221 3.457530 2.158614 2.780205 4.224706 14 H 4.874472 4.654918 3.477981 2.141396 2.697991 15 S 4.912803 4.303848 3.226464 2.863003 3.795913 16 O 4.738371 3.801288 2.762302 3.081934 4.259872 17 O 4.877209 4.622324 3.868800 3.284866 3.676473 18 H 4.932143 4.232756 2.789222 2.155960 3.452250 19 H 4.042826 2.699754 2.142424 3.472742 4.649776 6 7 8 9 10 6 C 0.000000 7 H 2.182935 0.000000 8 H 3.437449 2.495317 0.000000 9 H 2.131877 4.306482 5.008988 0.000000 10 H 1.089886 2.460476 4.305336 2.491293 0.000000 11 C 3.684903 5.312455 4.653946 2.649540 4.582304 12 C 4.212841 4.576350 2.640096 4.648870 5.300934 13 H 4.924351 5.568033 3.719025 4.929693 6.008292 14 H 4.042000 5.932793 5.602744 2.437209 4.760749 15 S 4.691765 5.878252 4.918588 4.118434 5.570348 16 O 4.933555 5.648449 4.136594 4.869262 5.929799 17 O 4.444871 5.740376 5.337135 3.825795 5.119223 18 H 4.605242 6.014836 4.937387 3.713812 5.561534 19 H 4.866664 4.763551 2.437574 5.598579 5.927693 11 12 13 14 15 11 C 0.000000 12 C 2.923325 0.000000 13 H 2.697710 1.083134 0.000000 14 H 1.081721 4.004041 3.726192 0.000000 15 S 2.456288 3.240889 3.082527 2.909032 0.000000 16 O 2.981825 2.294296 2.217522 3.787585 1.430447 17 O 3.130550 4.265400 4.332931 3.269037 1.419126 18 H 1.082514 2.710901 2.102393 1.802537 2.594255 19 H 3.997785 1.082338 1.803439 5.076188 3.966377 16 17 18 19 16 O 0.000000 17 O 2.604857 0.000000 18 H 2.814227 3.646363 0.000000 19 H 2.757772 4.964934 3.735818 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6124740 0.7922645 0.6770085 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0881319593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\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) = -0.726109880907E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-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=7.19D-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=5.93D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-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 -0.000154172 -0.000179984 -0.000210685 2 6 -0.000623781 0.000092755 0.000204447 3 6 -0.000772018 0.000397553 0.000525438 4 6 -0.000496026 0.000264336 0.000469835 5 6 -0.000067157 -0.000013751 -0.000050074 6 6 0.000043981 -0.000188867 -0.000272606 7 1 0.000007105 -0.000036741 -0.000045458 8 1 -0.000069476 0.000003325 0.000014985 9 1 0.000009932 -0.000002568 -0.000017727 10 1 0.000027096 -0.000025605 -0.000048510 11 6 -0.001640437 0.000510286 0.002146730 12 6 -0.002151061 0.001223050 0.001775740 13 1 -0.000110584 0.000069241 -0.000034748 14 1 -0.000170102 0.000064436 0.000249695 15 16 0.002519367 -0.000914596 -0.003380873 16 8 0.003583458 -0.000464982 -0.001379877 17 8 0.000483933 -0.000937276 -0.000346739 18 1 -0.000084673 0.000028074 0.000045495 19 1 -0.000335384 0.000111312 0.000354935 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583458 RMS 0.000975647 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= -0.0002756753 Current lowest Hessian eigenvalue = 0.0000121068 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000562 at pt 67 Maximum DWI gradient std dev = 0.012426531 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 1.32821 # 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 -2.823841 0.155258 -0.754204 2 6 0 -1.998336 1.185156 -0.476336 3 6 0 -0.823860 1.028046 0.389606 4 6 0 -0.540557 -0.321486 0.920020 5 6 0 -1.473132 -1.395888 0.557497 6 6 0 -2.554598 -1.169603 -0.217231 7 1 0 -3.701604 0.273876 -1.386313 8 1 0 -2.175770 2.182340 -0.880687 9 1 0 -1.253443 -2.388038 0.951550 10 1 0 -3.253867 -1.965745 -0.472073 11 6 0 0.570259 -0.599313 1.647919 12 6 0 -0.003444 2.078759 0.612804 13 1 0 0.836318 2.064633 1.296387 14 1 0 0.805421 -1.598942 1.987347 15 16 0 2.056286 -0.279059 -0.314211 16 8 0 1.823554 1.121083 -0.471055 17 8 0 1.788112 -1.395276 -1.146690 18 1 0 1.192222 0.157350 2.108235 19 1 0 -0.131079 3.037386 0.127089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348836 0.000000 3 C 2.463733 1.467628 0.000000 4 C 2.871184 2.518908 1.477442 0.000000 5 C 2.439474 2.829565 2.514994 1.468148 0.000000 6 C 1.454679 2.433404 2.862405 2.463534 1.349436 7 H 1.088163 2.135325 3.464689 3.958010 3.395968 8 H 2.131913 1.090577 2.184880 3.490789 3.919922 9 H 3.441526 3.919367 3.488545 2.186284 1.089909 10 H 2.182470 3.391836 3.950975 3.464615 2.134425 11 C 4.226049 3.780803 2.484998 1.356812 2.449286 12 C 3.677391 2.442200 1.351628 2.478719 3.773091 13 H 4.609490 3.457063 2.157071 2.780468 4.225485 14 H 4.874922 4.656392 3.479712 2.140733 2.697685 15 S 4.919133 4.313951 3.240235 2.875539 3.803153 16 O 4.755131 3.822431 2.785355 3.099213 4.273313 17 O 4.881425 4.630895 3.880089 3.293480 3.679669 18 H 4.931767 4.232736 2.788617 2.154916 3.452745 19 H 4.041572 2.698430 2.141567 3.475404 4.651911 6 7 8 9 10 6 C 0.000000 7 H 2.183119 0.000000 8 H 3.437907 2.495208 0.000000 9 H 2.131581 4.306377 5.009604 0.000000 10 H 1.089846 2.460123 4.305330 2.491331 0.000000 11 C 3.683578 5.312046 4.655332 2.647708 4.580988 12 C 4.212980 4.574981 2.638227 4.650755 5.300964 13 H 4.924392 5.567443 3.718357 4.930750 6.008412 14 H 4.041562 5.933153 5.604570 2.436077 4.760369 15 S 4.697098 5.882894 4.928456 4.123621 5.573828 16 O 4.947716 5.664171 4.157963 4.879103 5.942114 17 O 4.446791 5.742862 5.346255 3.826126 5.118798 18 H 4.605134 6.014564 4.937369 3.714592 5.561765 19 H 4.867315 4.761935 2.434641 5.601309 5.928079 11 12 13 14 15 11 C 0.000000 12 C 2.927912 0.000000 13 H 2.700180 1.082906 0.000000 14 H 1.081559 4.008630 3.728292 0.000000 15 S 2.482094 3.265142 3.094389 2.933244 0.000000 16 O 3.003425 2.330197 2.233557 3.805111 1.427992 17 O 3.150645 4.286538 4.341142 3.290797 1.418055 18 H 1.082251 2.712517 2.103211 1.802439 2.608698 19 H 4.003796 1.082208 1.802599 5.082630 3.997264 16 17 18 19 16 O 0.000000 17 O 2.605725 0.000000 18 H 2.824907 3.655170 0.000000 19 H 2.801890 4.995428 3.737737 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037337 0.7882446 0.6743869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6769557646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\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) = -0.775648143002E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.34D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171185 -0.000187156 -0.000209585 2 6 -0.000679289 0.000094511 0.000254556 3 6 -0.000812973 0.000400317 0.000548234 4 6 -0.000529281 0.000294015 0.000486937 5 6 -0.000073254 0.000009727 -0.000042191 6 6 0.000062961 -0.000198896 -0.000305703 7 1 0.000005980 -0.000037208 -0.000045387 8 1 -0.000076949 0.000004733 0.000023972 9 1 0.000011291 0.000000215 -0.000016596 10 1 0.000032886 -0.000028325 -0.000054516 11 6 -0.001586069 0.000583275 0.002026386 12 6 -0.002055422 0.001118731 0.001688406 13 1 -0.000109978 0.000067575 -0.000013064 14 1 -0.000164663 0.000072148 0.000239990 15 16 0.002519315 -0.000945818 -0.003322998 16 8 0.003537497 -0.000442245 -0.001274925 17 8 0.000489616 -0.000942491 -0.000368930 18 1 -0.000088397 0.000039675 0.000053879 19 1 -0.000312088 0.000097219 0.000331534 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537497 RMS 0.000955465 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 = 0.000000367 at pt 33 Maximum DWI gradient std dev = 0.010536126 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 1.59387 # 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 -2.824969 0.154207 -0.755569 2 6 0 -2.003073 1.185718 -0.474661 3 6 0 -0.828881 1.031098 0.393244 4 6 0 -0.543664 -0.319707 0.923480 5 6 0 -1.473809 -1.395835 0.557119 6 6 0 -2.554002 -1.171058 -0.219197 7 1 0 -3.701429 0.271007 -1.389887 8 1 0 -2.181958 2.182867 -0.878485 9 1 0 -1.252545 -2.387989 0.950359 10 1 0 -3.251215 -1.968154 -0.476518 11 6 0 0.559746 -0.595370 1.660621 12 6 0 -0.016949 2.085291 0.623521 13 1 0 0.830993 2.068289 1.296556 14 1 0 0.793818 -1.593537 2.004591 15 16 0 2.062366 -0.281257 -0.322155 16 8 0 1.840600 1.118711 -0.476946 17 8 0 1.790488 -1.399826 -1.148549 18 1 0 1.187050 0.162099 2.111700 19 1 0 -0.154080 3.048128 0.149125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348494 0.000000 3 C 2.464361 1.468297 0.000000 4 C 2.871959 2.520114 1.478909 0.000000 5 C 2.439552 2.830037 2.516504 1.468823 0.000000 6 C 1.455145 2.433758 2.863673 2.464136 1.349077 7 H 1.088202 2.135122 3.465376 3.958799 3.395804 8 H 2.131673 1.090587 2.185105 3.491985 3.920401 9 H 3.441725 3.919867 3.489989 2.186555 1.089938 10 H 2.182653 3.391868 3.952177 3.465285 2.134274 11 C 4.225652 3.781501 2.485946 1.355316 2.448225 12 C 3.676404 2.441296 1.350401 2.480206 3.774267 13 H 4.608795 3.456599 2.155672 2.780539 4.225996 14 H 4.875316 4.657633 3.481134 2.140164 2.697479 15 S 4.925802 4.324705 3.254747 2.888681 3.810504 16 O 4.772361 3.844258 2.809098 3.116882 4.286903 17 O 4.885887 4.640072 3.891993 3.302761 3.683063 18 H 4.931286 4.232487 2.787871 2.153921 3.453122 19 H 4.040655 2.697491 2.140878 3.477601 4.653703 6 7 8 9 10 6 C 0.000000 7 H 2.183267 0.000000 8 H 3.438298 2.495102 0.000000 9 H 2.131331 4.306280 5.010110 0.000000 10 H 1.089808 2.459833 4.305330 2.491370 0.000000 11 C 3.682466 5.311669 4.656458 2.646195 4.579882 12 C 4.213149 4.573930 2.636818 4.652285 5.301036 13 H 4.924335 5.566871 3.717769 4.931470 6.008419 14 H 4.041240 5.933485 5.606121 2.435192 4.760098 15 S 4.702468 5.887817 4.939201 4.128710 5.577060 16 O 4.962056 5.680330 4.180267 4.888935 5.954436 17 O 4.448666 5.745527 5.356207 3.826478 5.117949 18 H 4.604982 6.014166 4.937097 3.715277 5.561928 19 H 4.867938 4.760740 2.432478 5.603567 5.928470 11 12 13 14 15 11 C 0.000000 12 C 2.931570 0.000000 13 H 2.702074 1.082715 0.000000 14 H 1.081407 4.012290 3.729835 0.000000 15 S 2.507575 3.289135 3.107551 2.957202 0.000000 16 O 3.024542 2.365543 2.250848 3.822312 1.425851 17 O 3.170695 4.307331 4.350516 3.312577 1.417053 18 H 1.082009 2.713477 2.103520 1.802321 2.624194 19 H 4.008646 1.082086 1.801957 5.087859 4.027349 16 17 18 19 16 O 0.000000 17 O 2.607027 0.000000 18 H 2.836075 3.665102 0.000000 19 H 2.844883 5.024897 3.738915 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952156 0.7841447 0.6716948 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2653825015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\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) = -0.823263834184E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-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=3.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.89D-08 Max=6.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-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 -0.000184460 -0.000188316 -0.000200128 2 6 -0.000717020 0.000096100 0.000296148 3 6 -0.000835622 0.000391877 0.000555671 4 6 -0.000550574 0.000314460 0.000491362 5 6 -0.000075030 0.000029974 -0.000033128 6 6 0.000081751 -0.000202935 -0.000330491 7 1 0.000004333 -0.000036627 -0.000043416 8 1 -0.000082716 0.000006011 0.000032176 9 1 0.000012246 0.000002685 -0.000015048 10 1 0.000038020 -0.000029906 -0.000059040 11 6 -0.001488738 0.000631651 0.001859251 12 6 -0.001915733 0.001001559 0.001559657 13 1 -0.000107787 0.000064327 0.000004789 14 1 -0.000153473 0.000076524 0.000222560 15 16 0.002455074 -0.000956396 -0.003164665 16 8 0.003409634 -0.000421553 -0.001148539 17 8 0.000481685 -0.000911124 -0.000384957 18 1 -0.000089576 0.000048464 0.000058882 19 1 -0.000282014 0.000083226 0.000298917 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409634 RMS 0.000912476 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 = 0.000000228 at pt 33 Maximum DWI gradient std dev = 0.009158587 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 1.85953 # 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 -2.826268 0.153051 -0.756930 2 6 0 -2.008269 1.186355 -0.472600 3 6 0 -0.834390 1.034167 0.397110 4 6 0 -0.547156 -0.317657 0.927094 5 6 0 -1.474492 -1.395647 0.556803 6 6 0 -2.553271 -1.172589 -0.221451 7 1 0 -3.701401 0.268020 -1.393473 8 1 0 -2.188939 2.183549 -0.875533 9 1 0 -1.251528 -2.387773 0.949219 10 1 0 -3.248055 -1.970846 -0.481576 11 6 0 0.549440 -0.590916 1.672897 12 6 0 -0.030120 2.091484 0.633931 13 1 0 0.824869 2.072092 1.297667 14 1 0 0.782471 -1.587581 2.021448 15 16 0 2.068608 -0.283640 -0.330091 16 8 0 1.857894 1.116371 -0.482537 17 8 0 1.792946 -1.404429 -1.150595 18 1 0 1.181225 0.167425 2.115653 19 1 0 -0.176049 3.058039 0.170107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348215 0.000000 3 C 2.464904 1.468860 0.000000 4 C 2.872604 2.521120 1.480140 0.000000 5 C 2.439601 2.830428 2.517782 1.469398 0.000000 6 C 1.455536 2.434075 2.864776 2.464663 1.348776 7 H 1.088238 2.134957 3.465966 3.959458 3.395656 8 H 2.131473 1.090592 2.185292 3.492985 3.920798 9 H 3.441880 3.920283 3.491204 2.186781 1.089963 10 H 2.182811 3.391913 3.953223 3.465868 2.134153 11 C 4.225275 3.782027 2.486667 1.354037 2.447358 12 C 3.675658 2.440643 1.349390 2.481376 3.775214 13 H 4.608133 3.456160 2.154398 2.780409 4.226246 14 H 4.875672 4.658672 3.482280 2.139679 2.697389 15 S 4.932819 4.336141 3.269990 2.902394 3.817945 16 O 4.790057 3.866808 2.833536 3.134925 4.300611 17 O 4.890588 4.649846 3.904489 3.312694 3.686657 18 H 4.930714 4.232038 2.786994 2.152970 3.453410 19 H 4.040052 2.696906 2.140327 3.479378 4.655191 6 7 8 9 10 6 C 0.000000 7 H 2.183390 0.000000 8 H 3.438637 2.495006 0.000000 9 H 2.131120 4.306195 5.010533 0.000000 10 H 1.089773 2.459593 4.305337 2.491409 0.000000 11 C 3.681537 5.311313 4.657346 2.644975 4.578966 12 C 4.213329 4.573149 2.635803 4.653492 5.301131 13 H 4.924175 5.566330 3.717291 4.931860 6.008308 14 H 4.041038 5.933805 5.607423 2.434571 4.759954 15 S 4.707845 5.893056 4.950882 4.133681 5.580011 16 O 4.976533 5.696952 4.203590 4.898720 5.966710 17 O 4.450468 5.748384 5.366996 3.826879 5.116650 18 H 4.604797 6.013661 4.936593 3.715898 5.562043 19 H 4.868544 4.759947 2.431013 5.605403 5.928879 11 12 13 14 15 11 C 0.000000 12 C 2.934385 0.000000 13 H 2.703382 1.082556 0.000000 14 H 1.081264 4.015100 3.730800 0.000000 15 S 2.532638 3.312886 3.121852 2.980629 0.000000 16 O 3.045124 2.400405 2.269288 3.838988 1.423963 17 O 3.190646 4.327761 4.360890 3.334136 1.416116 18 H 1.081789 2.713828 2.103295 1.802201 2.640564 19 H 4.012430 1.081969 1.801477 5.091956 4.056539 16 17 18 19 16 O 0.000000 17 O 2.608631 0.000000 18 H 2.847626 3.676045 0.000000 19 H 2.886683 5.053199 3.739384 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869483 0.7799738 0.6689329 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8544125342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\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) = -0.868106371718E-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=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.76D-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 -0.000194343 -0.000184329 -0.000184244 2 6 -0.000739670 0.000096972 0.000328291 3 6 -0.000841700 0.000376947 0.000550713 4 6 -0.000559740 0.000326020 0.000485360 5 6 -0.000073397 0.000046073 -0.000024947 6 6 0.000098914 -0.000202196 -0.000346272 7 1 0.000002354 -0.000035298 -0.000040091 8 1 -0.000086829 0.000006960 0.000039166 9 1 0.000012915 0.000004732 -0.000013444 10 1 0.000042294 -0.000030399 -0.000061970 11 6 -0.001368241 0.000656238 0.001670611 12 6 -0.001757289 0.000886210 0.001408982 13 1 -0.000104063 0.000060352 0.000018135 14 1 -0.000138892 0.000077788 0.000200720 15 16 0.002350068 -0.000951879 -0.002940137 16 8 0.003232346 -0.000405548 -0.001017172 17 8 0.000463768 -0.000853949 -0.000397027 18 1 -0.000088495 0.000054524 0.000061057 19 1 -0.000250001 0.000070783 0.000262270 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232346 RMS 0.000856171 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 = 0.000000131 at pt 33 Maximum DWI gradient std dev = 0.008090507 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 2.12520 # 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 -2.827751 0.151804 -0.758261 2 6 0 -2.013943 1.187073 -0.470151 3 6 0 -0.840376 1.037276 0.401196 4 6 0 -0.551008 -0.315349 0.930864 5 6 0 -1.475172 -1.395334 0.556538 6 6 0 -2.552390 -1.174195 -0.223985 7 1 0 -3.701561 0.264925 -1.397004 8 1 0 -2.196751 2.184392 -0.871813 9 1 0 -1.250383 -2.387403 0.948118 10 1 0 -3.244374 -1.973810 -0.487244 11 6 0 0.539363 -0.586003 1.684707 12 6 0 -0.043004 2.097390 0.643978 13 1 0 0.818041 2.076034 1.299563 14 1 0 0.771518 -1.581154 2.037719 15 16 0 2.075008 -0.286214 -0.337953 16 8 0 1.875441 1.114002 -0.487841 17 8 0 1.795474 -1.409021 -1.152858 18 1 0 1.174833 0.173296 2.120009 19 1 0 -0.196979 3.067182 0.189873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347988 0.000000 3 C 2.465372 1.469335 0.000000 4 C 2.873140 2.521963 1.481174 0.000000 5 C 2.439632 2.830759 2.518867 1.469886 0.000000 6 C 1.455867 2.434360 2.865737 2.465121 1.348524 7 H 1.088270 2.134822 3.466472 3.960009 3.395526 8 H 2.131306 1.090594 2.185447 3.493826 3.921135 9 H 3.442004 3.920637 3.492228 2.186968 1.089984 10 H 2.182948 3.391967 3.954134 3.466374 2.134056 11 C 4.224915 3.782405 2.487190 1.352938 2.446658 12 C 3.675104 2.440197 1.348549 2.482273 3.775959 13 H 4.607504 3.455759 2.153236 2.780098 4.226263 14 H 4.876001 4.659538 3.483186 2.139267 2.697414 15 S 4.940198 4.348284 3.285944 2.916626 3.825446 16 O 4.808218 3.890110 2.858659 3.153320 4.314406 17 O 4.895517 4.660199 3.917545 3.323250 3.690440 18 H 4.930069 4.231426 2.786009 2.152061 3.453631 19 H 4.039720 2.696627 2.139891 3.480793 4.656422 6 7 8 9 10 6 C 0.000000 7 H 2.183491 0.000000 8 H 3.438934 2.494921 0.000000 9 H 2.130944 4.306125 5.010895 0.000000 10 H 1.089740 2.459394 4.305352 2.491450 0.000000 11 C 3.680762 5.310975 4.658025 2.644012 4.578215 12 C 4.213507 4.572589 2.635112 4.654421 5.301236 13 H 4.923920 5.565823 3.716932 4.931953 6.008089 14 H 4.040951 5.934119 5.608505 2.434205 4.759938 15 S 4.713206 5.898651 4.963550 4.138502 5.582660 16 O 4.991107 5.714058 4.227992 4.908420 5.978887 17 O 4.452175 5.751442 5.378611 3.827345 5.114889 18 H 4.604588 6.013068 4.935897 3.716474 5.562124 19 H 4.869139 4.759507 2.430140 5.606879 5.929309 11 12 13 14 15 11 C 0.000000 12 C 2.936471 0.000000 13 H 2.704151 1.082426 0.000000 14 H 1.081129 4.017169 3.731228 0.000000 15 S 2.557192 3.336425 3.137139 3.003293 0.000000 16 O 3.065140 2.434851 2.288758 3.854992 1.422287 17 O 3.210443 4.347820 4.372111 3.355279 1.415240 18 H 1.081593 2.713657 2.102580 1.802090 2.657638 19 H 4.015281 1.081858 1.801125 5.095051 4.084824 16 17 18 19 16 O 0.000000 17 O 2.610419 0.000000 18 H 2.859486 3.687896 0.000000 19 H 2.927308 5.080274 3.739234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789542 0.7757414 0.6661012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4448149860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000503 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) = -0.909745773924E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-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 -0.000201451 -0.000176337 -0.000163580 2 6 -0.000749531 0.000096632 0.000351002 3 6 -0.000833309 0.000358425 0.000535622 4 6 -0.000557267 0.000329662 0.000470201 5 6 -0.000068873 0.000058035 -0.000019155 6 6 0.000113091 -0.000197554 -0.000352897 7 1 0.000000194 -0.000033461 -0.000035871 8 1 -0.000089367 0.000007448 0.000044722 9 1 0.000013452 0.000006341 -0.000012065 10 1 0.000045555 -0.000029904 -0.000063248 11 6 -0.001238255 0.000659981 0.001477591 12 6 -0.001596026 0.000780785 0.001250346 13 1 -0.000099152 0.000056309 0.000027002 14 1 -0.000122846 0.000076455 0.000177077 15 16 0.002221305 -0.000936608 -0.002676586 16 8 0.003028387 -0.000394068 -0.000890334 17 8 0.000438879 -0.000780579 -0.000406255 18 1 -0.000085628 0.000058066 0.000061060 19 1 -0.000219161 0.000060371 0.000225368 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028387 RMS 0.000793222 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 = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007239826 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 2.39086 # 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 -2.829434 0.150483 -0.759530 2 6 0 -2.020111 1.187874 -0.467317 3 6 0 -0.846818 1.040441 0.405481 4 6 0 -0.555188 -0.312800 0.934773 5 6 0 -1.475833 -1.394909 0.556306 6 6 0 -2.551354 -1.175871 -0.226779 7 1 0 -3.701952 0.261735 -1.400414 8 1 0 -2.205419 2.185395 -0.867322 9 1 0 -1.249090 -2.386891 0.947029 10 1 0 -3.240181 -1.977027 -0.493490 11 6 0 0.529535 -0.580688 1.696017 12 6 0 -0.055649 2.103069 0.653610 13 1 0 0.810602 2.080133 1.302072 14 1 0 0.761060 -1.574342 2.053249 15 16 0 2.081560 -0.288989 -0.345670 16 8 0 1.893240 1.111550 -0.492872 17 8 0 1.798058 -1.413542 -1.155365 18 1 0 1.167955 0.179659 2.124692 19 1 0 -0.216935 3.075642 0.208329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347803 0.000000 3 C 2.465774 1.469738 0.000000 4 C 2.873585 2.522673 1.482046 0.000000 5 C 2.439651 2.831044 2.519789 1.470301 0.000000 6 C 1.456149 2.434619 2.866572 2.465518 1.348312 7 H 1.088300 2.134712 3.466905 3.960469 3.395412 8 H 2.131168 1.090593 2.185577 3.494537 3.921427 9 H 3.442107 3.920943 3.493094 2.187123 1.090003 10 H 2.183069 3.392028 3.954927 3.466811 2.133977 11 C 4.224570 3.782660 2.487546 1.351991 2.446098 12 C 3.674702 2.439911 1.347848 2.482944 3.776537 13 H 4.606908 3.455401 2.152179 2.779644 4.226094 14 H 4.876309 4.660257 3.483891 2.138921 2.697540 15 S 4.947957 4.361150 3.302576 2.931304 3.832971 16 O 4.826842 3.914178 2.884443 3.172025 4.328252 17 O 4.900667 4.671101 3.931112 3.334378 3.694392 18 H 4.929371 4.230694 2.784949 2.151196 3.453797 19 H 4.039610 2.696591 2.139547 3.481907 4.657438 6 7 8 9 10 6 C 0.000000 7 H 2.183576 0.000000 8 H 3.439197 2.494848 0.000000 9 H 2.130795 4.306070 5.011212 0.000000 10 H 1.089710 2.459227 4.305374 2.491491 0.000000 11 C 3.680118 5.310653 4.658529 2.643267 4.577605 12 C 4.213678 4.572204 2.634678 4.655119 5.301346 13 H 4.923586 5.565351 3.716683 4.931804 6.007781 14 H 4.040965 5.934428 5.609399 2.434063 4.760038 15 S 4.718537 5.904641 4.977237 4.143127 5.585002 16 O 5.005749 5.731665 4.253512 4.917992 5.990936 17 O 4.453779 5.754712 5.391025 3.827869 5.112675 18 H 4.604361 6.012412 4.935056 3.717012 5.562179 19 H 4.869722 4.759355 2.429739 5.608056 5.929758 11 12 13 14 15 11 C 0.000000 12 C 2.937958 0.000000 13 H 2.704470 1.082321 0.000000 14 H 1.081003 4.018625 3.731207 0.000000 15 S 2.581154 3.359786 3.153273 3.025007 0.000000 16 O 3.084574 2.468947 2.309131 3.870217 1.420789 17 O 3.230043 4.367513 4.384043 3.375860 1.414426 18 H 1.081420 2.713078 2.101478 1.801995 2.675256 19 H 4.017360 1.081752 1.800873 5.097308 4.112266 16 17 18 19 16 O 0.000000 17 O 2.612288 0.000000 18 H 2.871603 3.700554 0.000000 19 H 2.966847 5.106136 3.738594 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712520 0.7714573 0.6631997 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0372093781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\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) = -0.948034625213E-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=1.88D-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=5.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.37D-08 Max=6.29D-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 -0.000206556 -0.000165507 -0.000139504 2 6 -0.000748630 0.000094780 0.000364750 3 6 -0.000812826 0.000338107 0.000512318 4 6 -0.000544221 0.000326691 0.000446918 5 6 -0.000061714 0.000066285 -0.000016710 6 6 0.000123266 -0.000189702 -0.000350752 7 1 -0.000002057 -0.000031308 -0.000031109 8 1 -0.000090446 0.000007409 0.000048777 9 1 0.000013985 0.000007538 -0.000011112 10 1 0.000047718 -0.000028562 -0.000062903 11 6 -0.001107986 0.000647050 0.001291207 12 6 -0.001441468 0.000688710 0.001093618 13 1 -0.000093483 0.000052581 0.000031933 14 1 -0.000106751 0.000073187 0.000153519 15 16 0.002080649 -0.000913780 -0.002395490 16 8 0.002813612 -0.000385907 -0.000772804 17 8 0.000409617 -0.000698947 -0.000412836 18 1 -0.000081499 0.000059457 0.000059496 19 1 -0.000191206 0.000051919 0.000190684 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813612 RMS 0.000728257 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 = 0.006570183 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 2.65653 # 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 -2.831337 0.149103 -0.760697 2 6 0 -2.026776 1.188755 -0.464106 3 6 0 -0.853685 1.043673 0.409935 4 6 0 -0.559651 -0.310026 0.938786 5 6 0 -1.476454 -1.394380 0.556077 6 6 0 -2.550170 -1.177609 -0.229801 7 1 0 -3.702621 0.258463 -1.403628 8 1 0 -2.214952 2.186548 -0.862080 9 1 0 -1.247617 -2.386252 0.945907 10 1 0 -3.235504 -1.980469 -0.500251 11 6 0 0.519973 -0.575032 1.706803 12 6 0 -0.068103 2.108583 0.662785 13 1 0 0.802637 2.084427 1.305018 14 1 0 0.751160 -1.567229 2.067926 15 16 0 2.088261 -0.291972 -0.353178 16 8 0 1.911288 1.108972 -0.497641 17 8 0 1.800685 -1.417939 -1.158143 18 1 0 1.160665 0.186455 2.129643 19 1 0 -0.236031 3.083520 0.225439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347650 0.000000 3 C 2.466119 1.470081 0.000000 4 C 2.873953 2.523273 1.482781 0.000000 5 C 2.439661 2.831292 2.520576 1.470652 0.000000 6 C 1.456390 2.434855 2.867301 2.465860 1.348133 7 H 1.088327 2.134620 3.467276 3.960852 3.395314 8 H 2.131054 1.090589 2.185688 3.495143 3.921683 9 H 3.442193 3.921211 3.493828 2.187250 1.090020 10 H 2.183176 3.392095 3.955619 3.467188 2.133913 11 C 4.224241 3.782819 2.487772 1.351172 2.445654 12 C 3.674415 2.439747 1.347259 2.483438 3.776982 13 H 4.606346 3.455084 2.151220 2.779093 4.225786 14 H 4.876597 4.660854 3.484433 2.138631 2.697745 15 S 4.956114 4.374744 3.319840 2.946342 3.840474 16 O 4.845930 3.939015 2.910848 3.190990 4.342107 17 O 4.906038 4.682520 3.945134 3.346007 3.698479 18 H 4.928645 4.229884 2.783851 2.150376 3.453918 19 H 4.039664 2.696734 2.139278 3.482779 4.658279 6 7 8 9 10 6 C 0.000000 7 H 2.183647 0.000000 8 H 3.439433 2.494784 0.000000 9 H 2.130670 4.306028 5.011492 0.000000 10 H 1.089682 2.459086 4.305400 2.491531 0.000000 11 C 3.679581 5.310348 4.658894 2.642698 4.577111 12 C 4.213837 4.571950 2.634436 4.655636 5.301454 13 H 4.923197 5.564913 3.716529 4.931477 6.007408 14 H 4.041057 5.934729 5.610133 2.434099 4.760230 15 S 4.723835 5.911069 4.991962 4.147494 5.587049 16 O 5.020438 5.749796 4.280168 4.927383 6.002842 17 O 4.455280 5.758209 5.404194 3.828420 5.110035 18 H 4.604123 6.011717 4.934123 3.717509 5.562212 19 H 4.870288 4.759418 2.429688 5.608991 5.930214 11 12 13 14 15 11 C 0.000000 12 C 2.938979 0.000000 13 H 2.704450 1.082236 0.000000 14 H 1.080885 4.019603 3.730853 0.000000 15 S 2.604452 3.383009 3.170128 3.045630 0.000000 16 O 3.103417 2.502758 2.330279 3.884595 1.419448 17 O 3.249404 4.386855 4.396569 3.395778 1.413672 18 H 1.081269 2.712217 2.100116 1.801918 2.693274 19 H 4.018829 1.081653 1.800697 5.098899 4.138970 16 17 18 19 16 O 0.000000 17 O 2.614148 0.000000 18 H 2.883937 3.713925 0.000000 19 H 3.005439 5.130851 3.737611 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638584 0.7671315 0.6602287 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6321375414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\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) = -0.983008946696E-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=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-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 -0.000210453 -0.000152916 -0.000113156 2 6 -0.000738798 0.000091377 0.000370270 3 6 -0.000782776 0.000317065 0.000482524 4 6 -0.000522197 0.000318476 0.000416751 5 6 -0.000052135 0.000071363 -0.000018006 6 6 0.000128881 -0.000179279 -0.000340758 7 1 -0.000004362 -0.000028992 -0.000026056 8 1 -0.000090210 0.000006850 0.000051366 9 1 0.000014613 0.000008382 -0.000010700 10 1 0.000048754 -0.000026551 -0.000061071 11 6 -0.000983355 0.000622074 0.001117944 12 6 -0.001298668 0.000610404 0.000945479 13 1 -0.000087464 0.000049308 0.000033752 14 1 -0.000091537 0.000068676 0.000131295 15 16 0.001936112 -0.000885530 -0.002113283 16 8 0.002598847 -0.000379601 -0.000666327 17 8 0.000378150 -0.000615364 -0.000416511 18 1 -0.000076562 0.000059150 0.000056875 19 1 -0.000166840 0.000045108 0.000159613 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598847 RMS 0.000664388 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 = 0.006071147 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 2.92220 # 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 -2.833486 0.147678 -0.761722 2 6 0 -2.033937 1.189709 -0.460536 3 6 0 -0.860942 1.046977 0.414515 4 6 0 -0.564344 -0.307047 0.942852 5 6 0 -1.477007 -1.393760 0.555813 6 6 0 -2.548855 -1.179395 -0.233009 7 1 0 -3.703624 0.255125 -1.406567 8 1 0 -2.225339 2.187831 -0.856125 9 1 0 -1.245918 -2.385502 0.944684 10 1 0 -3.230391 -1.984100 -0.507437 11 6 0 0.510690 -0.569092 1.717049 12 6 0 -0.080416 2.113991 0.671470 13 1 0 0.794219 2.088953 1.308241 14 1 0 0.741856 -1.559890 2.081681 15 16 0 2.095102 -0.295169 -0.360416 16 8 0 1.929578 1.106235 -0.502151 17 8 0 1.803342 -1.422166 -1.161208 18 1 0 1.153030 0.193624 2.134809 19 1 0 -0.254407 3.090919 0.241223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347524 0.000000 3 C 2.466415 1.470376 0.000000 4 C 2.874257 2.523783 1.483405 0.000000 5 C 2.439665 2.831510 2.521250 1.470952 0.000000 6 C 1.456597 2.435070 2.867939 2.466156 1.347980 7 H 1.088352 2.134544 3.467595 3.961173 3.395229 8 H 2.130958 1.090584 2.185785 3.495660 3.921908 9 H 3.442266 3.921448 3.494453 2.187355 1.090034 10 H 2.183271 3.392163 3.956225 3.467515 2.133860 11 C 4.223929 3.782907 2.487900 1.350461 2.445298 12 C 3.674211 2.439668 1.346761 2.483800 3.777322 13 H 4.605816 3.454805 2.150352 2.778492 4.225389 14 H 4.876863 4.661350 3.484847 2.138388 2.698004 15 S 4.964690 4.389060 3.337674 2.961638 3.847901 16 O 4.865490 3.964612 2.937821 3.210148 4.355926 17 O 4.911636 4.694416 3.959543 3.358050 3.702656 18 H 4.927911 4.229037 2.782751 2.149605 3.453999 19 H 4.039828 2.696996 2.139068 3.483463 4.658977 6 7 8 9 10 6 C 0.000000 7 H 2.183708 0.000000 8 H 3.439644 2.494728 0.000000 9 H 2.130563 4.305997 5.011742 0.000000 10 H 1.089657 2.458966 4.305430 2.491568 0.000000 11 C 3.679131 5.310062 4.659153 2.642265 4.576710 12 C 4.213985 4.571790 2.634330 4.656016 5.301558 13 H 4.922773 5.564504 3.716448 4.931033 6.006991 14 H 4.041205 5.935019 5.610736 2.434264 4.760487 15 S 4.729104 5.917980 5.007717 4.151529 5.588827 16 O 5.035167 5.768477 4.307956 4.936531 6.014606 17 O 4.456692 5.761960 5.418064 3.828941 5.107020 18 H 4.603878 6.011008 4.933145 3.717961 5.562223 19 H 4.870828 4.759625 2.429879 5.609736 5.930665 11 12 13 14 15 11 C 0.000000 12 C 2.939656 0.000000 13 H 2.704204 1.082169 0.000000 14 H 1.080775 4.020228 3.730283 0.000000 15 S 2.627024 3.406130 3.187594 3.065067 0.000000 16 O 3.121669 2.536343 2.352084 3.898089 1.418245 17 O 3.268493 4.405867 4.409588 3.414975 1.412981 18 H 1.081138 2.711192 2.098627 1.801859 2.711561 19 H 4.019841 1.081561 1.800578 5.099986 4.165064 16 17 18 19 16 O 0.000000 17 O 2.615933 0.000000 18 H 2.896454 3.727923 0.000000 19 H 3.043250 5.154520 3.736424 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567897 0.7627739 0.6571886 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2301110111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\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) = -0.101481761313E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-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=7.17D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000213811 -0.000139474 -0.000085514 2 6 -0.000721704 0.000086587 0.000368490 3 6 -0.000745652 0.000296003 0.000447934 4 6 -0.000493148 0.000306327 0.000381252 5 6 -0.000040437 0.000073826 -0.000022896 6 6 0.000129843 -0.000166928 -0.000324243 7 1 -0.000006701 -0.000026632 -0.000020903 8 1 -0.000088823 0.000005836 0.000052597 9 1 0.000015397 0.000008939 -0.000010864 10 1 0.000048711 -0.000024070 -0.000057999 11 6 -0.000867789 0.000589456 0.000961055 12 6 -0.001169712 0.000544504 0.000810038 13 1 -0.000081416 0.000046469 0.000033344 14 1 -0.000077729 0.000063540 0.000111112 15 16 0.001792868 -0.000853278 -0.001842023 16 8 0.002391178 -0.000373910 -0.000570888 17 8 0.000346261 -0.000534379 -0.000416803 18 1 -0.000071246 0.000057612 0.000053583 19 1 -0.000146089 0.000039570 0.000132728 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391178 RMS 0.000603595 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 = 0.005741338 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 3.18786 # 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 -2.835910 0.146222 -0.762557 2 6 0 -2.041581 1.190727 -0.456634 3 6 0 -0.868544 1.050355 0.419173 4 6 0 -0.569209 -0.303882 0.946910 5 6 0 -1.477460 -1.393058 0.555468 6 6 0 -2.547432 -1.181215 -0.236351 7 1 0 -3.705021 0.251739 -1.409143 8 1 0 -2.236552 2.189220 -0.849518 9 1 0 -1.243938 -2.384660 0.943280 10 1 0 -3.224910 -1.987884 -0.514939 11 6 0 0.501695 -0.562916 1.726745 12 6 0 -0.092632 2.119345 0.679649 13 1 0 0.785408 2.093749 1.311602 14 1 0 0.733159 -1.552386 2.094479 15 16 0 2.102076 -0.298583 -0.367336 16 8 0 1.948105 1.103315 -0.506400 17 8 0 1.806017 -1.426191 -1.164572 18 1 0 1.145107 0.201112 2.140142 19 1 0 -0.272213 3.097935 0.255738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347419 0.000000 3 C 2.466672 1.470632 0.000000 4 C 2.874510 2.524217 1.483936 0.000000 5 C 2.439664 2.831701 2.521829 1.471208 0.000000 6 C 1.456777 2.435265 2.868498 2.466412 1.347849 7 H 1.088376 2.134480 3.467871 3.961442 3.395156 8 H 2.130876 1.090578 2.185871 3.496104 3.922107 9 H 3.442327 3.921655 3.494987 2.187443 1.090048 10 H 2.183356 3.392231 3.956757 3.467797 2.133816 11 C 4.223637 3.782943 2.487960 1.349843 2.445011 12 C 3.674064 2.439646 1.346338 2.484066 3.777585 13 H 4.605317 3.454559 2.149572 2.777881 4.224942 14 H 4.877107 4.661762 3.485164 2.138186 2.698291 15 S 4.973706 4.404079 3.356011 2.977084 3.855193 16 O 4.885534 3.990954 2.965299 3.229425 4.369661 17 O 4.917478 4.706745 3.974268 3.370405 3.706866 18 H 4.927187 4.228187 2.781679 2.148883 3.454045 19 H 4.040059 2.697328 2.138903 3.484005 4.659558 6 7 8 9 10 6 C 0.000000 7 H 2.183760 0.000000 8 H 3.439833 2.494677 0.000000 9 H 2.130471 4.305975 5.011963 0.000000 10 H 1.089635 2.458865 4.305461 2.491603 0.000000 11 C 3.678752 5.309794 4.659332 2.641932 4.576382 12 C 4.214119 4.571691 2.634317 4.656293 5.301655 13 H 4.922334 5.564118 3.716423 4.930523 6.006549 14 H 4.041388 5.935291 5.611231 2.434512 4.760780 15 S 4.734355 5.925419 5.024475 4.155146 5.590376 16 O 5.049936 5.787742 4.336851 4.945370 6.026249 17 O 4.458041 5.766005 5.432571 3.829351 5.103700 18 H 4.603628 6.010302 4.932165 3.718364 5.562213 19 H 4.871334 4.759919 2.430222 5.610331 5.931098 11 12 13 14 15 11 C 0.000000 12 C 2.940095 0.000000 13 H 2.703832 1.082115 0.000000 14 H 1.080674 4.020608 3.729602 0.000000 15 S 2.648824 3.429183 3.205573 3.083260 0.000000 16 O 3.139326 2.569754 2.374438 3.910680 1.417168 17 O 3.287281 4.424573 4.423015 3.433418 1.412351 18 H 1.081025 2.710102 2.097126 1.801817 2.730005 19 H 4.020526 1.081476 1.800501 5.100709 4.190681 16 17 18 19 16 O 0.000000 17 O 2.617591 0.000000 18 H 2.909117 3.742466 0.000000 19 H 3.080451 5.177262 3.735152 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500622 0.7583942 0.6540808 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8316438886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\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) = -0.104367289929E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.09D-06 Max=5.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-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 -0.000217052 -0.000125936 -0.000057502 2 6 -0.000698878 0.000080747 0.000360575 3 6 -0.000703800 0.000275354 0.000410185 4 6 -0.000459134 0.000291452 0.000342197 5 6 -0.000027149 0.000074182 -0.000030780 6 6 0.000126521 -0.000153295 -0.000302828 7 1 -0.000009067 -0.000024319 -0.000015783 8 1 -0.000086471 0.000004474 0.000052655 9 1 0.000016335 0.000009280 -0.000011554 10 1 0.000047686 -0.000021316 -0.000053989 11 6 -0.000762972 0.000552883 0.000821574 12 6 -0.001054780 0.000488926 0.000689313 13 1 -0.000075542 0.000043951 0.000031497 14 1 -0.000065533 0.000058270 0.000093264 15 16 0.001654144 -0.000817945 -0.001589846 16 8 0.002194900 -0.000367906 -0.000485620 17 8 0.000315296 -0.000459035 -0.000413308 18 1 -0.000065876 0.000055257 0.000049903 19 1 -0.000128628 0.000034979 0.000110045 ------------------------------------------------------------------- Cartesian Forces: Max 0.002194900 RMS 0.000547019 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 = 0.005572270 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 3.45353 # 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 -2.838641 0.144748 -0.763153 2 6 0 -2.049690 1.191796 -0.452433 3 6 0 -0.876447 1.053803 0.423851 4 6 0 -0.574186 -0.300553 0.950892 5 6 0 -1.477778 -1.392286 0.554992 6 6 0 -2.545935 -1.183051 -0.239772 7 1 0 -3.706878 0.248321 -1.411264 8 1 0 -2.248550 2.190685 -0.842329 9 1 0 -1.241616 -2.383744 0.941604 10 1 0 -3.219139 -1.991779 -0.522636 11 6 0 0.492994 -0.556541 1.735887 12 6 0 -0.104789 2.124685 0.687317 13 1 0 0.776255 2.098837 1.314990 14 1 0 0.725069 -1.544761 2.106314 15 16 0 2.109168 -0.302213 -0.373902 16 8 0 1.966861 1.100198 -0.510376 17 8 0 1.808702 -1.429993 -1.168233 18 1 0 1.136946 0.208879 2.145599 19 1 0 -0.289588 3.104653 0.269069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347331 0.000000 3 C 2.466894 1.470855 0.000000 4 C 2.874718 2.524587 1.484390 0.000000 5 C 2.439658 2.831866 2.522330 1.471427 0.000000 6 C 1.456933 2.435442 2.868990 2.466633 1.347735 7 H 1.088398 2.134426 3.468110 3.961667 3.395091 8 H 2.130806 1.090571 2.185951 3.496485 3.922280 9 H 3.442377 3.921837 3.495447 2.187518 1.090060 10 H 2.183432 3.392299 3.957223 3.468042 2.133780 11 C 4.223364 3.782945 2.487974 1.349303 2.444774 12 C 3.673957 2.439662 1.345978 2.484267 3.777789 13 H 4.604847 3.454341 2.148871 2.777288 4.224476 14 H 4.877327 4.662105 3.485409 2.138017 2.698589 15 S 4.983183 4.419767 3.374773 2.992569 3.862290 16 O 4.906081 4.018014 2.993215 3.248742 4.383266 17 O 4.923586 4.719464 3.989236 3.382969 3.711048 18 H 4.926484 4.227357 2.780659 2.148212 3.454061 19 H 4.040321 2.697693 2.138772 3.484438 4.660044 6 7 8 9 10 6 C 0.000000 7 H 2.183806 0.000000 8 H 3.440001 2.494631 0.000000 9 H 2.130390 4.305958 5.012159 0.000000 10 H 1.089614 2.458780 4.305491 2.491633 0.000000 11 C 3.678428 5.309547 4.659454 2.641671 4.576108 12 C 4.214238 4.571633 2.634366 4.656497 5.301739 13 H 4.921892 5.563753 3.716437 4.929985 6.006096 14 H 4.041587 5.935542 5.611637 2.434808 4.761090 15 S 4.739604 5.933431 5.042189 4.158254 5.591745 16 O 5.064758 5.807633 4.366812 4.953829 6.037803 17 O 4.459359 5.770392 5.447643 3.829555 5.100156 18 H 4.603376 6.009614 4.931212 3.718717 5.562180 19 H 4.871799 4.760255 2.430654 5.610808 5.931500 11 12 13 14 15 11 C 0.000000 12 C 2.940377 0.000000 13 H 2.703410 1.082072 0.000000 14 H 1.080580 4.020827 3.728890 0.000000 15 S 2.669815 3.452192 3.223981 3.100182 0.000000 16 O 3.156385 2.603033 2.397245 3.922362 1.416204 17 O 3.305740 4.443000 4.436776 3.451100 1.411782 18 H 1.080928 2.709023 2.095698 1.801788 2.748512 19 H 4.020987 1.081397 1.800455 5.101182 4.215944 16 17 18 19 16 O 0.000000 17 O 2.619094 0.000000 18 H 2.921885 3.757478 0.000000 19 H 3.117200 5.199199 3.733881 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436924 0.7540017 0.6509071 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4372666062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000506 0.000252 0.000321 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) = -0.106981664460E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=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=2.21D-09 Max=1.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000220335 -0.000112911 -0.000029982 2 6 -0.000671743 0.000074256 0.000347848 3 6 -0.000659270 0.000255401 0.000370909 4 6 -0.000422229 0.000274832 0.000301430 5 6 -0.000012901 0.000072936 -0.000040761 6 6 0.000119559 -0.000138991 -0.000278211 7 1 -0.000011407 -0.000022125 -0.000010834 8 1 -0.000083347 0.000002898 0.000051747 9 1 0.000017378 0.000009493 -0.000012662 10 1 0.000045840 -0.000018474 -0.000049390 11 6 -0.000669334 0.000515073 0.000699119 12 6 -0.000952934 0.000441563 0.000583691 13 1 -0.000069972 0.000041634 0.000028834 14 1 -0.000054971 0.000053193 0.000077790 15 16 0.001521878 -0.000780235 -0.001361543 16 8 0.002012226 -0.000361072 -0.000409412 17 8 0.000286198 -0.000390960 -0.000405844 18 1 -0.000060671 0.000052413 0.000046034 19 1 -0.000113965 0.000031076 0.000091239 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012226 RMS 0.000495192 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 = 0.005553885 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 3.71919 # 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 -2.841714 0.143270 -0.763465 2 6 0 -2.058242 1.192904 -0.447968 3 6 0 -0.884606 1.057315 0.428497 4 6 0 -0.579217 -0.297079 0.954732 5 6 0 -1.477927 -1.391453 0.554336 6 6 0 -2.544399 -1.184887 -0.243219 7 1 0 -3.709260 0.244889 -1.412842 8 1 0 -2.261279 2.192198 -0.834641 9 1 0 -1.238889 -2.382774 0.939563 10 1 0 -3.213161 -1.995747 -0.530411 11 6 0 0.484590 -0.549997 1.744473 12 6 0 -0.116919 2.130038 0.694479 13 1 0 0.766802 2.104227 1.318319 14 1 0 0.717575 -1.537044 2.117201 15 16 0 2.116367 -0.306054 -0.380090 16 8 0 1.985838 1.096875 -0.514061 17 8 0 1.811392 -1.433559 -1.172180 18 1 0 1.128586 0.216893 2.151138 19 1 0 -0.306651 3.111142 0.281318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347256 0.000000 3 C 2.467087 1.471053 0.000000 4 C 2.874891 2.524903 1.484780 0.000000 5 C 2.439649 2.832010 2.522763 1.471615 0.000000 6 C 1.457070 2.435603 2.869422 2.466825 1.347637 7 H 1.088418 2.134379 3.468319 3.961856 3.395033 8 H 2.130745 1.090563 2.186025 3.496811 3.922429 9 H 3.442419 3.921996 3.495843 2.187583 1.090071 10 H 2.183502 3.392364 3.957633 3.468253 2.133748 11 C 4.223111 3.782922 2.487960 1.348831 2.444575 12 C 3.673874 2.439701 1.345669 2.484422 3.777947 13 H 4.604407 3.454150 2.148245 2.776731 4.224010 14 H 4.877522 4.662389 3.485600 2.137877 2.698884 15 S 4.993138 4.436083 3.393880 3.007990 3.869133 16 O 4.927151 4.045760 3.021495 3.268023 4.396694 17 O 4.929993 4.732532 4.004376 3.395638 3.715138 18 H 4.925810 4.226561 2.779702 2.147591 3.454050 19 H 4.040591 2.698067 2.138668 3.484789 4.660450 6 7 8 9 10 6 C 0.000000 7 H 2.183845 0.000000 8 H 3.440151 2.494589 0.000000 9 H 2.130320 4.305944 5.012329 0.000000 10 H 1.089594 2.458709 4.305521 2.491659 0.000000 11 C 3.678149 5.309318 4.659534 2.641463 4.575877 12 C 4.214340 4.571597 2.634455 4.656646 5.301808 13 H 4.921455 5.563408 3.716484 4.929445 6.005638 14 H 4.041790 5.935769 5.611968 2.435126 4.761401 15 S 4.744873 5.942057 5.060796 4.160768 5.592989 16 O 5.079650 5.828193 4.397784 4.961839 6.049312 17 O 4.460686 5.775180 5.463213 3.829449 5.096475 18 H 4.603124 6.008951 4.930303 3.719021 5.562126 19 H 4.872219 4.760602 2.431130 5.611191 5.931865 11 12 13 14 15 11 C 0.000000 12 C 2.940560 0.000000 13 H 2.702991 1.082038 0.000000 14 H 1.080495 4.020947 3.728202 0.000000 15 S 2.689977 3.475170 3.242741 3.115833 0.000000 16 O 3.172840 2.636206 2.420418 3.933137 1.415343 17 O 3.323846 4.461168 4.450807 3.468021 1.411271 18 H 1.080846 2.708000 2.094398 1.801771 2.767002 19 H 4.021297 1.081326 1.800431 5.101485 4.240955 16 17 18 19 16 O 0.000000 17 O 2.620429 0.000000 18 H 2.934713 3.772885 0.000000 19 H 3.153634 5.220448 3.732668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376961 0.7496050 0.6476700 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0475231103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\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) = -0.109349784640E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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 -0.000223532 -0.000100845 -0.000003785 2 6 -0.000641590 0.000067525 0.000331736 3 6 -0.000613784 0.000236305 0.000331564 4 6 -0.000384249 0.000257319 0.000260657 5 6 0.000001526 0.000070556 -0.000051787 6 6 0.000109832 -0.000124554 -0.000252031 7 1 -0.000013655 -0.000020102 -0.000006166 8 1 -0.000079654 0.000001235 0.000050120 9 1 0.000018441 0.000009656 -0.000014050 10 1 0.000043355 -0.000015687 -0.000044520 11 6 -0.000586536 0.000477802 0.000592522 12 6 -0.000862716 0.000400553 0.000492431 13 1 -0.000064741 0.000039420 0.000025775 14 1 -0.000045933 0.000048490 0.000064543 15 16 0.001397221 -0.000740645 -0.001159140 16 8 0.001843874 -0.000353177 -0.000341205 17 8 0.000259505 -0.000330837 -0.000394583 18 1 -0.000055767 0.000049307 0.000042107 19 1 -0.000101599 0.000027679 0.000075812 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843874 RMS 0.000448220 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 = 0.005665343 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 3.98486 # 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 -2.845157 0.141797 -0.763448 2 6 0 -2.067209 1.194039 -0.443278 3 6 0 -0.892977 1.060883 0.433056 4 6 0 -0.584252 -0.293482 0.958368 5 6 0 -1.477881 -1.390570 0.553455 6 6 0 -2.542861 -1.186709 -0.246639 7 1 0 -3.712229 0.241457 -1.413794 8 1 0 -2.274681 2.193729 -0.826532 9 1 0 -1.235703 -2.381765 0.937072 10 1 0 -3.207060 -1.999751 -0.538154 11 6 0 0.476483 -0.543307 1.752505 12 6 0 -0.129040 2.135423 0.701142 13 1 0 0.757089 2.109914 1.321521 14 1 0 0.710661 -1.529255 2.127163 15 16 0 2.123655 -0.310094 -0.385889 16 8 0 2.005026 1.093346 -0.517431 17 8 0 1.814084 -1.436887 -1.176394 18 1 0 1.120062 0.225130 2.156717 19 1 0 -0.323499 3.117457 0.292584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347192 0.000000 3 C 2.467255 1.471228 0.000000 4 C 2.875032 2.525171 1.485115 0.000000 5 C 2.439636 2.832135 2.523139 1.471778 0.000000 6 C 1.457190 2.435749 2.869804 2.466991 1.347550 7 H 1.088438 2.134340 3.468501 3.962014 3.394981 8 H 2.130692 1.090555 2.186095 3.497090 3.922557 9 H 3.442452 3.922135 3.496186 2.187639 1.090082 10 H 2.183565 3.392426 3.957992 3.468436 2.133721 11 C 4.222876 3.782883 2.487929 1.348416 2.444405 12 C 3.673808 2.439754 1.345402 2.484545 3.778070 13 H 4.603994 3.453983 2.147686 2.776219 4.223554 14 H 4.877693 4.662623 3.485752 2.137760 2.699168 15 S 5.003584 4.452982 3.413256 3.023254 3.875675 16 O 4.948762 4.074154 3.050066 3.287193 4.409907 17 O 4.936729 4.745910 4.019622 3.408314 3.719080 18 H 4.925167 4.225808 2.778815 2.147018 3.454019 19 H 4.040856 2.698435 2.138582 3.485077 4.660790 6 7 8 9 10 6 C 0.000000 7 H 2.183880 0.000000 8 H 3.440285 2.494551 0.000000 9 H 2.130257 4.305932 5.012477 0.000000 10 H 1.089576 2.458649 4.305550 2.491681 0.000000 11 C 3.677905 5.309107 4.659582 2.641294 4.575678 12 C 4.214426 4.571576 2.634571 4.656753 5.301860 13 H 4.921029 5.563083 3.716556 4.928915 6.005182 14 H 4.041990 5.935971 5.612236 2.435451 4.761703 15 S 4.750180 5.951331 5.080222 4.162611 5.594161 16 O 5.094630 5.849461 4.429705 4.969336 6.060818 17 O 4.462063 5.780427 5.479213 3.828934 5.092745 18 H 4.602870 6.008315 4.929446 3.719282 5.562050 19 H 4.872594 4.760944 2.431626 5.611499 5.932188 11 12 13 14 15 11 C 0.000000 12 C 2.940684 0.000000 13 H 2.702605 1.082010 0.000000 14 H 1.080417 4.021007 3.727569 0.000000 15 S 2.709297 3.498117 3.261777 3.130229 0.000000 16 O 3.188681 2.669285 2.443870 3.943006 1.414574 17 O 3.341573 4.479093 4.465044 3.484188 1.410814 18 H 1.080776 2.707060 2.093255 1.801762 2.785409 19 H 4.021509 1.081260 1.800423 5.101676 4.265793 16 17 18 19 16 O 0.000000 17 O 2.621597 0.000000 18 H 2.947546 3.788614 0.000000 19 H 3.189855 5.241107 3.731543 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320879 0.7452120 0.6443726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6629599926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\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) = -0.111495840712E-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 -0.000226337 -0.000090021 0.000020364 2 6 -0.000609600 0.000060896 0.000313626 3 6 -0.000568692 0.000218188 0.000293397 4 6 -0.000346697 0.000239549 0.000221334 5 6 0.000015354 0.000067468 -0.000062854 6 6 0.000098294 -0.000110435 -0.000225691 7 1 -0.000015720 -0.000018280 -0.000001869 8 1 -0.000075583 -0.000000409 0.000048020 9 1 0.000019414 0.000009844 -0.000015555 10 1 0.000040433 -0.000013054 -0.000039654 11 6 -0.000513784 0.000442046 0.000500229 12 6 -0.000782487 0.000364441 0.000414091 13 1 -0.000059841 0.000037241 0.000022564 14 1 -0.000038263 0.000044236 0.000053295 15 16 0.001280795 -0.000699707 -0.000982638 16 8 0.001689539 -0.000344207 -0.000280146 17 8 0.000235459 -0.000278536 -0.000379933 18 1 -0.000051220 0.000046082 0.000038209 19 1 -0.000091065 0.000024659 0.000063211 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689539 RMS 0.000405939 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 = 0.005885630 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 4.25052 # 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 -2.848997 0.140337 -0.763069 2 6 0 -2.076565 1.195188 -0.438393 3 6 0 -0.901520 1.064495 0.437485 4 6 0 -0.589246 -0.289780 0.961748 5 6 0 -1.477618 -1.389645 0.552312 6 6 0 -2.541356 -1.188505 -0.249992 7 1 0 -3.715835 0.238038 -1.414055 8 1 0 -2.288700 2.195256 -0.818068 9 1 0 -1.232017 -2.380729 0.934064 10 1 0 -3.200912 -2.003759 -0.545773 11 6 0 0.468673 -0.536491 1.759984 12 6 0 -0.141160 2.140847 0.707317 13 1 0 0.747160 2.115883 1.324536 14 1 0 0.704308 -1.521406 2.136233 15 16 0 2.131018 -0.314320 -0.391297 16 8 0 2.024410 1.089614 -0.520459 17 8 0 1.816778 -1.439979 -1.180850 18 1 0 1.111408 0.233568 2.162293 19 1 0 -0.340201 3.123635 0.302960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347137 0.000000 3 C 2.467401 1.471385 0.000000 4 C 2.875147 2.525400 1.485405 0.000000 5 C 2.439621 2.832242 2.523466 1.471919 0.000000 6 C 1.457296 2.435881 2.870139 2.467135 1.347474 7 H 1.088456 2.134306 3.468660 3.962145 3.394932 8 H 2.130645 1.090546 2.186162 3.497327 3.922666 9 H 3.442479 3.922255 3.496482 2.187690 1.090093 10 H 2.183623 3.392485 3.958306 3.468594 2.133698 11 C 4.222657 3.782831 2.487888 1.348051 2.444258 12 C 3.673752 2.439818 1.345172 2.484645 3.778163 13 H 4.603610 3.453841 2.147189 2.775754 4.223114 14 H 4.877840 4.662814 3.485873 2.137662 2.699439 15 S 5.014527 4.470412 3.432826 3.038284 3.881878 16 O 4.970924 4.103155 3.078856 3.306187 4.422869 17 O 4.943824 4.759566 4.034916 3.420912 3.722826 18 H 4.924555 4.225098 2.777999 2.146491 3.453971 19 H 4.041107 2.698790 2.138512 3.485316 4.661072 6 7 8 9 10 6 C 0.000000 7 H 2.183911 0.000000 8 H 3.440404 2.494517 0.000000 9 H 2.130201 4.305921 5.012603 0.000000 10 H 1.089560 2.458600 4.305578 2.491701 0.000000 11 C 3.677690 5.308911 4.659604 2.641156 4.575506 12 C 4.214494 4.571564 2.634708 4.656826 5.301893 13 H 4.920615 5.562779 3.716652 4.928400 6.004730 14 H 4.042181 5.936148 5.612448 2.435775 4.761992 15 S 4.755549 5.961277 5.100394 4.163728 5.595315 16 O 5.109716 5.871466 4.462504 4.976267 6.072363 17 O 4.463526 5.786185 5.495589 3.827926 5.089045 18 H 4.602618 6.007708 4.928642 3.719507 5.561956 19 H 4.872924 4.761273 2.432127 5.611742 5.932469 11 12 13 14 15 11 C 0.000000 12 C 2.940772 0.000000 13 H 2.702269 1.081987 0.000000 14 H 1.080345 4.021034 3.727004 0.000000 15 S 2.727775 3.521021 3.281011 3.143400 0.000000 16 O 3.203897 2.702262 2.467509 3.951975 1.413888 17 O 3.358896 4.496778 4.479419 3.499608 1.410407 18 H 1.080717 2.706214 2.092277 1.801761 2.803677 19 H 4.021656 1.081201 1.800427 5.101793 4.290507 16 17 18 19 16 O 0.000000 17 O 2.622607 0.000000 18 H 2.960328 3.804590 0.000000 19 H 3.225933 5.261257 3.730519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268804 0.7408300 0.6410189 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2841095367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 0.000036 -0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.113442456989E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228349 -0.000080545 0.000041895 2 6 -0.000576797 0.000054609 0.000294746 3 6 -0.000524996 0.000201091 0.000257360 4 6 -0.000310721 0.000222008 0.000184566 5 6 0.000027879 0.000064020 -0.000073132 6 6 0.000085870 -0.000096971 -0.000200277 7 1 -0.000017517 -0.000016670 0.000001995 8 1 -0.000071310 -0.000001965 0.000045669 9 1 0.000020196 0.000010114 -0.000017041 10 1 0.000037262 -0.000010636 -0.000034994 11 6 -0.000450073 0.000408237 0.000420590 12 6 -0.000710637 0.000332142 0.000346909 13 1 -0.000055236 0.000035062 0.000019332 14 1 -0.000031781 0.000040431 0.000043784 15 16 0.001172882 -0.000657921 -0.000830621 16 8 0.001548282 -0.000334279 -0.000225564 17 8 0.000214069 -0.000233477 -0.000362524 18 1 -0.000047049 0.000042819 0.000034405 19 1 -0.000081972 0.000021931 0.000052902 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548282 RMS 0.000368014 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 = 0.006206481 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 4.51619 # 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 -2.853252 0.138896 -0.762302 2 6 0 -2.086286 1.196344 -0.433337 3 6 0 -0.910199 1.068144 0.441748 4 6 0 -0.594165 -0.285990 0.964833 5 6 0 -1.477127 -1.388683 0.550882 6 6 0 -2.539914 -1.190264 -0.253245 7 1 0 -3.720114 0.234640 -1.413575 8 1 0 -2.303284 2.196760 -0.809304 9 1 0 -1.227807 -2.379673 0.930489 10 1 0 -3.194783 -2.007747 -0.553200 11 6 0 0.461159 -0.529564 1.766914 12 6 0 -0.153278 2.146308 0.713008 13 1 0 0.737064 2.122106 1.327304 14 1 0 0.698497 -1.513508 2.144442 15 16 0 2.138443 -0.318714 -0.396321 16 8 0 2.043972 1.085689 -0.523117 17 8 0 1.819478 -1.442842 -1.185515 18 1 0 1.102654 0.242187 2.167823 19 1 0 -0.356803 3.129704 0.312524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347089 0.000000 3 C 2.467527 1.471526 0.000000 4 C 2.875239 2.525593 1.485656 0.000000 5 C 2.439605 2.832336 2.523750 1.472042 0.000000 6 C 1.457390 2.436002 2.870433 2.467258 1.347408 7 H 1.088473 2.134277 3.468800 3.962252 3.394888 8 H 2.130605 1.090537 2.186227 3.497527 3.922759 9 H 3.442500 3.922360 3.496739 2.187736 1.090103 10 H 2.183677 3.392541 3.958580 3.468730 2.133678 11 C 4.222451 3.782769 2.487842 1.347728 2.444129 12 C 3.673704 2.439889 1.344972 2.484728 3.778230 13 H 4.603254 3.453723 2.146747 2.775335 4.222690 14 H 4.877963 4.662967 3.485972 2.137581 2.699695 15 S 5.025969 4.488330 3.452528 3.053024 3.887721 16 O 4.993639 4.132716 3.107797 3.324946 4.435553 17 O 4.951304 4.773475 4.050206 3.433362 3.726340 18 H 4.923972 4.224428 2.777250 2.146009 3.453911 19 H 4.041341 2.699130 2.138452 3.485515 4.661304 6 7 8 9 10 6 C 0.000000 7 H 2.183939 0.000000 8 H 3.440512 2.494488 0.000000 9 H 2.130152 4.305911 5.012711 0.000000 10 H 1.089544 2.458560 4.305606 2.491718 0.000000 11 C 3.677499 5.308725 4.659601 2.641044 4.575354 12 C 4.214545 4.571559 2.634863 4.656868 5.301907 13 H 4.920215 5.562499 3.716770 4.927900 6.004283 14 H 4.042363 5.936298 5.612610 2.436097 4.762266 15 S 4.760997 5.971909 5.121240 4.164086 5.596494 16 O 5.124920 5.894226 4.496112 4.982594 6.083980 17 O 4.465111 5.792498 5.512296 3.826365 5.085445 18 H 4.602368 6.007127 4.927885 3.719704 5.561847 19 H 4.873211 4.761584 2.432626 5.611930 5.932707 11 12 13 14 15 11 C 0.000000 12 C 2.940841 0.000000 13 H 2.701988 1.081968 0.000000 14 H 1.080279 4.021043 3.726513 0.000000 15 S 2.745419 3.543859 3.300357 3.155385 0.000000 16 O 3.218475 2.735111 2.491231 3.960050 1.413276 17 O 3.375788 4.514218 4.493856 3.514286 1.410046 18 H 1.080669 2.705463 2.091465 1.801765 2.821755 19 H 4.021760 1.081146 1.800438 5.101862 4.315125 16 17 18 19 16 O 0.000000 17 O 2.623478 0.000000 18 H 2.973001 3.820738 0.000000 19 H 3.261904 5.280956 3.729598 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220835 0.7364651 0.6376134 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9114726020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\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) = -0.115210226191E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-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 -0.000229226 -0.000072398 0.000060496 2 6 -0.000544012 0.000048803 0.000276052 3 6 -0.000483359 0.000185019 0.000224070 4 6 -0.000277097 0.000205030 0.000151088 5 6 0.000038565 0.000060475 -0.000082045 6 6 0.000073343 -0.000084381 -0.000176536 7 1 -0.000018968 -0.000015275 0.000005385 8 1 -0.000066973 -0.000003397 0.000043254 9 1 0.000020709 0.000010497 -0.000018394 10 1 0.000034013 -0.000008453 -0.000030682 11 6 -0.000394365 0.000376476 0.000352027 12 6 -0.000645735 0.000302864 0.000289111 13 1 -0.000050877 0.000032869 0.000016114 14 1 -0.000026320 0.000037037 0.000035756 15 16 0.001073498 -0.000615784 -0.000700826 16 8 0.001418838 -0.000323553 -0.000176926 17 8 0.000195201 -0.000194832 -0.000343087 18 1 -0.000043235 0.000039567 0.000030736 19 1 -0.000073998 0.000019436 0.000044409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418838 RMS 0.000334030 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 = 0.006619506 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 4.78185 # 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 -2.857932 0.137478 -0.761131 2 6 0 -2.096352 1.197498 -0.428126 3 6 0 -0.918984 1.071818 0.445817 4 6 0 -0.598983 -0.282128 0.967593 5 6 0 -1.476405 -1.387687 0.549150 6 6 0 -2.538560 -1.191978 -0.256376 7 1 0 -3.725089 0.231268 -1.412324 8 1 0 -2.318391 2.198228 -0.800268 9 1 0 -1.223068 -2.378600 0.926320 10 1 0 -3.188727 -2.011694 -0.560388 11 6 0 0.453935 -0.522547 1.773299 12 6 0 -0.165380 2.151801 0.718215 13 1 0 0.726861 2.128550 1.329760 14 1 0 0.693206 -1.505574 2.151821 15 16 0 2.145918 -0.323259 -0.400975 16 8 0 2.063688 1.081578 -0.525379 17 8 0 1.822186 -1.445485 -1.190361 18 1 0 1.093832 0.250963 2.173266 19 1 0 -0.373325 3.135677 0.321335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347048 0.000000 3 C 2.467637 1.471654 0.000000 4 C 2.875310 2.525755 1.485874 0.000000 5 C 2.439587 2.832417 2.523996 1.472149 0.000000 6 C 1.457474 2.436112 2.870692 2.467364 1.347348 7 H 1.088490 2.134252 3.468924 3.962338 3.394846 8 H 2.130569 1.090528 2.186290 3.497694 3.922837 9 H 3.442517 3.922452 3.496960 2.187779 1.090113 10 H 2.183728 3.392594 3.958817 3.468847 2.133661 11 C 4.222254 3.782696 2.487793 1.347442 2.444017 12 C 3.673662 2.439967 1.344798 2.484796 3.778272 13 H 4.602926 3.453628 2.146356 2.774959 4.222280 14 H 4.878062 4.663085 3.486052 2.137514 2.699937 15 S 5.037907 4.506695 3.472308 3.067434 3.893195 16 O 5.016896 4.162791 3.136821 3.343423 4.447936 17 O 4.959185 4.787620 4.065453 3.445610 3.729604 18 H 4.923414 4.223794 2.776565 2.145566 3.453844 19 H 4.041559 2.699453 2.138400 3.485680 4.661492 6 7 8 9 10 6 C 0.000000 7 H 2.183964 0.000000 8 H 3.440609 2.494462 0.000000 9 H 2.130108 4.305901 5.012803 0.000000 10 H 1.089530 2.458528 4.305632 2.491734 0.000000 11 C 3.677328 5.308547 4.659576 2.640955 4.575220 12 C 4.214578 4.571560 2.635033 4.656881 5.301900 13 H 4.919828 5.562244 3.716911 4.927411 6.003841 14 H 4.042532 5.936420 5.612726 2.436418 4.762525 15 S 4.766541 5.983231 5.142702 4.163677 5.597738 16 O 5.140244 5.917739 4.530462 4.988289 6.095689 17 O 4.466845 5.799399 5.529303 3.824214 5.081999 18 H 4.602120 6.006566 4.927170 3.719878 5.561726 19 H 4.873458 4.761878 2.433122 5.612069 5.932905 11 12 13 14 15 11 C 0.000000 12 C 2.940899 0.000000 13 H 2.701764 1.081953 0.000000 14 H 1.080218 4.021043 3.726094 0.000000 15 S 2.762244 3.566596 3.319719 3.166230 0.000000 16 O 3.232405 2.767787 2.514915 3.967238 1.412730 17 O 3.392228 4.531396 4.508267 3.528228 1.409725 18 H 1.080629 2.704806 2.090814 1.801772 2.839601 19 H 4.021836 1.081095 1.800454 5.101900 4.339650 16 17 18 19 16 O 0.000000 17 O 2.624228 0.000000 18 H 2.985503 3.836981 0.000000 19 H 3.297769 5.300240 3.728776 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5177047 0.7321225 0.6341607 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5455030194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000524 0.000275 0.000247 Rot= 1.000000 -0.000014 0.000026 -0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.116817519223E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=7.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228727 -0.000065466 0.000076073 2 6 -0.000511864 0.000043531 0.000258209 3 6 -0.000444162 0.000169929 0.000193841 4 6 -0.000246293 0.000188798 0.000121267 5 6 0.000047104 0.000057006 -0.000089261 6 6 0.000061295 -0.000072759 -0.000154905 7 1 -0.000020028 -0.000014077 0.000008300 8 1 -0.000062676 -0.000004703 0.000040912 9 1 0.000020906 0.000011002 -0.000019548 10 1 0.000030819 -0.000006502 -0.000026790 11 6 -0.000345670 0.000346698 0.000293099 12 6 -0.000586552 0.000276034 0.000239030 13 1 -0.000046726 0.000030662 0.000012926 14 1 -0.000021728 0.000034002 0.000028988 15 16 0.000982460 -0.000573775 -0.000590623 16 8 0.001299848 -0.000312187 -0.000133758 17 8 0.000178637 -0.000161694 -0.000322353 18 1 -0.000039747 0.000036362 0.000027248 19 1 -0.000066897 0.000017139 0.000037345 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299848 RMS 0.000303542 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 = 0.007138883 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 5.04752 # 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 -2.863041 0.136086 -0.759548 2 6 0 -2.106745 1.198647 -0.422764 3 6 0 -0.927850 1.075509 0.449674 4 6 0 -0.603684 -0.278208 0.970013 5 6 0 -1.475457 -1.386659 0.547110 6 6 0 -2.537314 -1.193643 -0.259372 7 1 0 -3.730767 0.227928 -1.410287 8 1 0 -2.333988 2.199653 -0.790973 9 1 0 -1.217809 -2.377507 0.921547 10 1 0 -3.182785 -2.015584 -0.567312 11 6 0 0.446996 -0.515456 1.779146 12 6 0 -0.177443 2.157311 0.722926 13 1 0 0.716619 2.135174 1.331825 14 1 0 0.688410 -1.497614 2.158404 15 16 0 2.153438 -0.327934 -0.405274 16 8 0 2.083529 1.077295 -0.527219 17 8 0 1.824911 -1.447914 -1.195358 18 1 0 1.084969 0.259871 2.178583 19 1 0 -0.389771 3.141560 0.329433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347013 0.000000 3 C 2.467732 1.471770 0.000000 4 C 2.875363 2.525890 1.486064 0.000000 5 C 2.439568 2.832488 2.524210 1.472243 0.000000 6 C 1.457550 2.436214 2.870918 2.467454 1.347296 7 H 1.088506 2.134232 3.469034 3.962404 3.394807 8 H 2.130538 1.090518 2.186352 3.497831 3.922904 9 H 3.442530 3.922532 3.497150 2.187819 1.090122 10 H 2.183775 3.392644 3.959021 3.468948 2.133647 11 C 4.222063 3.782612 2.487743 1.347187 2.443918 12 C 3.673625 2.440051 1.344646 2.484852 3.778290 13 H 4.602625 3.453556 2.146009 2.774621 4.221881 14 H 4.878137 4.663169 3.486117 2.137459 2.700167 15 S 5.050335 4.525474 3.492123 3.081495 3.898309 16 O 5.040675 4.193332 3.165868 3.361578 4.460004 17 O 4.967482 4.801990 4.080623 3.457617 3.732610 18 H 4.922877 4.223191 2.775937 2.145162 3.453773 19 H 4.041760 2.699762 2.138354 3.485817 4.661638 6 7 8 9 10 6 C 0.000000 7 H 2.183987 0.000000 8 H 3.440697 2.494442 0.000000 9 H 2.130070 4.305891 5.012881 0.000000 10 H 1.089517 2.458503 4.305659 2.491750 0.000000 11 C 3.677173 5.308371 4.659528 2.640888 4.575102 12 C 4.214592 4.571567 2.635218 4.656865 5.301872 13 H 4.919451 5.562014 3.717073 4.926929 6.003404 14 H 4.042689 5.936512 5.612798 2.436740 4.762769 15 S 4.772200 5.995240 5.164732 4.162513 5.599079 16 O 5.155684 5.941992 4.565491 4.993337 6.107500 17 O 4.468750 5.806910 5.546595 3.821462 5.078750 18 H 4.601875 6.006023 4.926488 3.720039 5.561596 19 H 4.873666 4.762156 2.433615 5.612161 5.933061 11 12 13 14 15 11 C 0.000000 12 C 2.940953 0.000000 13 H 2.701598 1.081940 0.000000 14 H 1.080163 4.021041 3.725745 0.000000 15 S 2.778273 3.589189 3.338991 3.175988 0.000000 16 O 3.245676 2.800230 2.538424 3.973548 1.412241 17 O 3.408196 4.548283 4.522553 3.541443 1.409439 18 H 1.080597 2.704237 2.090321 1.801782 2.857176 19 H 4.021892 1.081049 1.800473 5.101916 4.364069 16 17 18 19 16 O 0.000000 17 O 2.624876 0.000000 18 H 2.997777 3.853248 0.000000 19 H 3.333505 5.319124 3.728049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137490 0.7278060 0.6306661 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1865985850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\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) = -0.118280495004E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-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=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-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 -0.000226761 -0.000059588 0.000088735 2 6 -0.000480759 0.000038790 0.000241620 3 6 -0.000407561 0.000155761 0.000166716 4 6 -0.000218488 0.000173404 0.000095172 5 6 0.000053407 0.000053704 -0.000094701 6 6 0.000050091 -0.000062136 -0.000135544 7 1 -0.000020688 -0.000013056 0.000010770 8 1 -0.000058483 -0.000005901 0.000038734 9 1 0.000020776 0.000011621 -0.000020471 10 1 0.000027770 -0.000004758 -0.000023340 11 6 -0.000303115 0.000318777 0.000242576 12 6 -0.000532090 0.000251246 0.000195241 13 1 -0.000042755 0.000028445 0.000009773 14 1 -0.000017877 0.000031275 0.000023281 15 16 0.000899393 -0.000532338 -0.000497322 16 8 0.001190030 -0.000300290 -0.000095604 17 8 0.000164144 -0.000133193 -0.000300978 18 1 -0.000036556 0.000033225 0.000023949 19 1 -0.000060476 0.000015011 0.000031392 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190030 RMS 0.000276122 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 = 0.007781678 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 5.31318 # 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 -2.868580 0.134719 -0.757547 2 6 0 -2.117455 1.199788 -0.417248 3 6 0 -0.936774 1.079206 0.453309 4 6 0 -0.608261 -0.274243 0.972086 5 6 0 -1.474297 -1.385600 0.544761 6 6 0 -2.536190 -1.195253 -0.262230 7 1 0 -3.737150 0.224621 -1.407457 8 1 0 -2.350056 2.201032 -0.781413 9 1 0 -1.212054 -2.376392 0.916171 10 1 0 -3.176985 -2.019404 -0.573962 11 6 0 0.440334 -0.508309 1.784465 12 6 0 -0.189435 2.162822 0.727123 13 1 0 0.706417 2.141933 1.333411 14 1 0 0.684084 -1.489641 2.164221 15 16 0 2.160999 -0.332719 -0.409236 16 8 0 2.103461 1.072851 -0.528614 17 8 0 1.827659 -1.450136 -1.200478 18 1 0 1.076091 0.268884 2.183739 19 1 0 -0.406124 3.147351 0.336836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346983 0.000000 3 C 2.467813 1.471876 0.000000 4 C 2.875400 2.526002 1.486229 0.000000 5 C 2.439550 2.832551 2.524395 1.472325 0.000000 6 C 1.457618 2.436307 2.871114 2.467530 1.347250 7 H 1.088521 2.134215 3.469131 3.962453 3.394770 8 H 2.130513 1.090508 2.186411 3.497941 3.922961 9 H 3.442542 3.922604 3.497310 2.187858 1.090131 10 H 2.183819 3.392692 3.959194 3.469034 2.133634 11 C 4.221875 3.782516 2.487692 1.346959 2.443833 12 C 3.673590 2.440140 1.344512 2.484896 3.778284 13 H 4.602349 3.453506 2.145704 2.774318 4.221490 14 H 4.878186 4.663221 3.486169 2.137413 2.700386 15 S 5.063248 4.544646 3.511939 3.095201 3.903081 16 O 5.064948 4.224293 3.194878 3.379379 4.471742 17 O 4.976205 4.816583 4.095690 3.469360 3.735363 18 H 4.922356 4.222612 2.775362 2.144791 3.453700 19 H 4.041945 2.700056 2.138312 3.485930 4.661746 6 7 8 9 10 6 C 0.000000 7 H 2.184008 0.000000 8 H 3.440777 2.494426 0.000000 9 H 2.130036 4.305882 5.012948 0.000000 10 H 1.089505 2.458484 4.305685 2.491766 0.000000 11 C 3.677030 5.308194 4.659456 2.640843 4.574996 12 C 4.214588 4.571579 2.635417 4.656818 5.301820 13 H 4.919083 5.561809 3.717257 4.926446 6.002967 14 H 4.042832 5.936571 5.612827 2.437067 4.762998 15 S 4.777987 6.007930 5.187294 4.160623 5.600546 16 O 5.171231 5.966958 4.601143 4.997732 6.119413 17 O 4.470845 5.815045 5.564166 3.818116 5.075732 18 H 4.601634 6.005491 4.925830 3.720190 5.561460 19 H 4.873836 4.762420 2.434106 5.612209 5.933177 11 12 13 14 15 11 C 0.000000 12 C 2.941008 0.000000 13 H 2.701487 1.081930 0.000000 14 H 1.080111 4.021041 3.725462 0.000000 15 S 2.793536 3.611589 3.358055 3.184718 0.000000 16 O 3.258281 2.832364 2.561603 3.978989 1.411804 17 O 3.423681 4.564842 4.536599 3.553944 1.409183 18 H 1.080571 2.703754 2.089983 1.801793 2.874451 19 H 4.021937 1.081007 1.800493 5.101920 4.388352 16 17 18 19 16 O 0.000000 17 O 2.625439 0.000000 18 H 3.009770 3.869471 0.000000 19 H 3.369062 5.337603 3.727410 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5102203 0.7235182 0.6271345 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8351003810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 0.000015 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.119613253241E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000223400 -0.000054591 0.000098768 2 6 -0.000450935 0.000034548 0.000226468 3 6 -0.000373537 0.000142437 0.000142544 4 6 -0.000193650 0.000158860 0.000072649 5 6 0.000057550 0.000050598 -0.000098464 6 6 0.000039919 -0.000052460 -0.000118429 7 1 -0.000020961 -0.000012190 0.000012841 8 1 -0.000054431 -0.000007016 0.000036767 9 1 0.000020335 0.000012330 -0.000021157 10 1 0.000024918 -0.000003196 -0.000020322 11 6 -0.000265943 0.000292571 0.000199356 12 6 -0.000481580 0.000228192 0.000156572 13 1 -0.000038950 0.000026237 0.000006643 14 1 -0.000014665 0.000028809 0.000018482 15 16 0.000823809 -0.000491860 -0.000418381 16 8 0.001088257 -0.000287953 -0.000062004 17 8 0.000151496 -0.000108533 -0.000279518 18 1 -0.000033633 0.000030179 0.000020875 19 1 -0.000054598 0.000013038 0.000026308 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088257 RMS 0.000251376 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 = 0.000000025 at pt 45 Maximum DWI gradient std dev = 0.008563996 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 5.57885 # 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 -2.874547 0.133381 -0.755128 2 6 0 -2.128475 1.200918 -0.411568 3 6 0 -0.945739 1.082902 0.456713 4 6 0 -0.612710 -0.270244 0.973810 5 6 0 -1.472942 -1.384511 0.542108 6 6 0 -2.535203 -1.196807 -0.264948 7 1 0 -3.744232 0.221349 -1.403832 8 1 0 -2.366581 2.202365 -0.771564 9 1 0 -1.205832 -2.375249 0.910204 10 1 0 -3.171352 -2.023145 -0.580344 11 6 0 0.433937 -0.501126 1.789269 12 6 0 -0.201318 2.168316 0.730777 13 1 0 0.696341 2.148779 1.334417 14 1 0 0.680198 -1.481668 2.169307 15 16 0 2.168601 -0.337597 -0.412879 16 8 0 2.123449 1.068259 -0.529541 17 8 0 1.830441 -1.452153 -1.205698 18 1 0 1.067219 0.277974 2.188705 19 1 0 -0.422356 3.153041 0.343546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346956 0.000000 3 C 2.467883 1.471973 0.000000 4 C 2.875421 2.526091 1.486373 0.000000 5 C 2.439531 2.832607 2.524552 1.472398 0.000000 6 C 1.457680 2.436393 2.871283 2.467594 1.347209 7 H 1.088535 2.134201 3.469216 3.962484 3.394736 8 H 2.130491 1.090498 2.186470 3.498026 3.923009 9 H 3.442551 3.922667 3.497443 2.187895 1.090139 10 H 2.183861 3.392737 3.959340 3.469108 2.133624 11 C 4.221684 3.782406 2.487641 1.346755 2.443761 12 C 3.673558 2.440235 1.344395 2.484931 3.778254 13 H 4.602094 3.453476 2.145434 2.774045 4.221099 14 H 4.878207 4.663242 3.486212 2.137374 2.700597 15 S 5.076642 4.564197 3.531731 3.108558 3.907539 16 O 5.089681 4.255629 3.223791 3.396796 4.483139 17 O 4.985363 4.831402 4.110632 3.480826 3.737879 18 H 4.921847 4.222050 2.774835 2.144452 3.453629 19 H 4.042113 2.700338 2.138273 3.486022 4.661817 6 7 8 9 10 6 C 0.000000 7 H 2.184028 0.000000 8 H 3.440852 2.494415 0.000000 9 H 2.130007 4.305875 5.013005 0.000000 10 H 1.089493 2.458471 4.305712 2.491782 0.000000 11 C 3.676897 5.308009 4.659359 2.640821 4.574901 12 C 4.214563 4.571595 2.635631 4.656739 5.301744 13 H 4.918719 5.561626 3.717462 4.925957 6.002526 14 H 4.042962 5.936596 5.612814 2.437403 4.763214 15 S 4.783921 6.021296 5.210368 4.158049 5.602162 16 O 5.186865 5.992606 4.637364 5.001473 6.131418 17 O 4.473148 5.823817 5.582022 3.814197 5.072971 18 H 4.601395 6.004964 4.925186 3.720338 5.561319 19 H 4.873969 4.762669 2.434598 5.612212 5.933251 11 12 13 14 15 11 C 0.000000 12 C 2.941067 0.000000 13 H 2.701433 1.081922 0.000000 14 H 1.080063 4.021047 3.725245 0.000000 15 S 2.808069 3.633739 3.376782 3.192479 0.000000 16 O 3.270214 2.864100 2.584280 3.983577 1.411410 17 O 3.438678 4.581023 4.550284 3.565752 1.408954 18 H 1.080551 2.703356 2.089801 1.801805 2.891402 19 H 4.021976 1.080967 1.800514 5.101917 4.412459 16 17 18 19 16 O 0.000000 17 O 2.625932 0.000000 18 H 3.021429 3.885591 0.000000 19 H 3.404368 5.355658 3.726856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5071219 0.7192606 0.6235709 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4913020960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\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) = -0.120828082657E-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-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 -0.000218815 -0.000050313 0.000106541 2 6 -0.000422476 0.000030756 0.000212781 3 6 -0.000341981 0.000129897 0.000121040 4 6 -0.000171618 0.000145151 0.000053415 5 6 0.000059749 0.000047663 -0.000100772 6 6 0.000030787 -0.000043657 -0.000103390 7 1 -0.000020890 -0.000011455 0.000014576 8 1 -0.000050529 -0.000008084 0.000035034 9 1 0.000019619 0.000013104 -0.000021632 10 1 0.000022286 -0.000001786 -0.000017701 11 6 -0.000233516 0.000267950 0.000162499 12 6 -0.000434427 0.000206638 0.000122068 13 1 -0.000035321 0.000024050 0.000003547 14 1 -0.000011997 0.000026566 0.000014454 15 16 0.000755114 -0.000452679 -0.000351534 16 8 0.000993631 -0.000275229 -0.000032501 17 8 0.000140498 -0.000087027 -0.000258379 18 1 -0.000030955 0.000027245 0.000018043 19 1 -0.000049160 0.000011209 0.000021912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993631 RMS 0.000228964 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 = 0.009512288 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 5.84451 # 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 -2.880940 0.132072 -0.752286 2 6 0 -2.139801 1.202038 -0.405707 3 6 0 -0.954728 1.086586 0.459878 4 6 0 -0.617032 -0.266224 0.975188 5 6 0 -1.471409 -1.383391 0.539156 6 6 0 -2.534362 -1.198302 -0.267532 7 1 0 -3.752012 0.218116 -1.399409 8 1 0 -2.383560 2.203653 -0.761393 9 1 0 -1.199179 -2.374073 0.903654 10 1 0 -3.165904 -2.026799 -0.586468 11 6 0 0.427791 -0.493924 1.793571 12 6 0 -0.213046 2.173769 0.733848 13 1 0 0.686487 2.155662 1.334727 14 1 0 0.676718 -1.473710 2.173695 15 16 0 2.176249 -0.342547 -0.416218 16 8 0 2.143453 1.063534 -0.529976 17 8 0 1.833268 -1.453966 -1.211001 18 1 0 1.058370 0.287112 2.193459 19 1 0 -0.438425 3.158618 0.349547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346934 0.000000 3 C 2.467941 1.472062 0.000000 4 C 2.875428 2.526160 1.486498 0.000000 5 C 2.439514 2.832658 2.524684 1.472462 0.000000 6 C 1.457738 2.436473 2.871426 2.467646 1.347172 7 H 1.088548 2.134190 3.469292 3.962498 3.394703 8 H 2.130474 1.090488 2.186527 3.498089 3.923051 9 H 3.442560 3.922724 3.497550 2.187931 1.090147 10 H 2.183901 3.392779 3.959458 3.469170 2.133616 11 C 4.221488 3.782280 2.487591 1.346571 2.443700 12 C 3.673524 2.440335 1.344291 2.484957 3.778196 13 H 4.601856 3.453464 2.145197 2.773799 4.220704 14 H 4.878200 4.663231 3.486245 2.137343 2.700801 15 S 5.090518 4.584118 3.551476 3.121579 3.911714 16 O 5.114838 4.287294 3.252548 3.413803 4.494186 17 O 4.994967 4.846456 4.125429 3.492009 3.740177 18 H 4.921343 4.221499 2.774351 2.144140 3.453561 19 H 4.042264 2.700610 2.138237 3.486096 4.661850 6 7 8 9 10 6 C 0.000000 7 H 2.184046 0.000000 8 H 3.440922 2.494410 0.000000 9 H 2.129983 4.305868 5.013055 0.000000 10 H 1.089482 2.458463 4.305739 2.491800 0.000000 11 C 3.676771 5.307813 4.659234 2.640823 4.574815 12 C 4.214515 4.571613 2.635862 4.656626 5.301639 13 H 4.918352 5.561462 3.717689 4.925451 6.002074 14 H 4.043077 5.936581 5.612757 2.437755 4.763418 15 S 4.790019 6.035336 5.233941 4.154838 5.603953 16 O 5.202569 6.018899 4.674106 5.004560 6.143502 17 O 4.475678 5.833242 5.600176 3.809737 5.070493 18 H 4.601158 6.004435 4.924546 3.720489 5.561175 19 H 4.874063 4.762904 2.435096 5.612170 5.933280 11 12 13 14 15 11 C 0.000000 12 C 2.941134 0.000000 13 H 2.701439 1.081916 0.000000 14 H 1.080018 4.021062 3.725092 0.000000 15 S 2.821912 3.655575 3.395033 3.199339 0.000000 16 O 3.281469 2.895334 2.606264 3.987324 1.411056 17 O 3.453187 4.596771 4.563470 3.576893 1.408747 18 H 1.080536 2.703042 2.089784 1.801817 2.908013 19 H 4.022015 1.080931 1.800535 5.101914 4.436336 16 17 18 19 16 O 0.000000 17 O 2.626370 0.000000 18 H 3.032711 3.901560 0.000000 19 H 3.439336 5.373252 3.726386 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044583 0.7150339 0.6199801 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1554703067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000534 0.000284 0.000184 Rot= 1.000000 -0.000007 0.000005 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.121935756303E-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=6.24D-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 -0.000213254 -0.000046646 0.000112458 2 6 -0.000395392 0.000027384 0.000200510 3 6 -0.000312719 0.000118104 0.000101876 4 6 -0.000152138 0.000132209 0.000037083 5 6 0.000060270 0.000044868 -0.000101883 6 6 0.000022638 -0.000035624 -0.000090216 7 1 -0.000020520 -0.000010834 0.000016045 8 1 -0.000046772 -0.000009128 0.000033538 9 1 0.000018673 0.000013928 -0.000021934 10 1 0.000019868 -0.000000505 -0.000015431 11 6 -0.000205292 0.000244813 0.000131187 12 6 -0.000390221 0.000186406 0.000090991 13 1 -0.000031890 0.000021900 0.000000483 14 1 -0.000009801 0.000024512 0.000011090 15 16 0.000692708 -0.000415030 -0.000294787 16 8 0.000905456 -0.000262169 -0.000006644 17 8 0.000130974 -0.000068133 -0.000237890 18 1 -0.000028503 0.000024437 0.000015462 19 1 -0.000044086 0.000009510 0.000018061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905456 RMS 0.000208605 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 = 0.010651236 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 6.11018 # 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 -2.887763 0.130795 -0.749014 2 6 0 -2.151432 1.203146 -0.399644 3 6 0 -0.963722 1.090247 0.462798 4 6 0 -0.621232 -0.262194 0.976223 5 6 0 -1.469721 -1.382241 0.535909 6 6 0 -2.533681 -1.199735 -0.269985 7 1 0 -3.760490 0.214929 -1.394176 8 1 0 -2.400989 2.204901 -0.750858 9 1 0 -1.192130 -2.372864 0.896527 10 1 0 -3.160658 -2.030356 -0.592349 11 6 0 0.421878 -0.486725 1.797389 12 6 0 -0.224566 2.179156 0.736285 13 1 0 0.676955 2.162530 1.334214 14 1 0 0.673607 -1.465783 2.177423 15 16 0 2.183949 -0.347553 -0.419266 16 8 0 2.163429 1.058690 -0.529893 17 8 0 1.836155 -1.455572 -1.216371 18 1 0 1.049553 0.296269 2.197986 19 1 0 -0.454279 3.164063 0.354806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.467989 1.472144 0.000000 4 C 2.875420 2.526212 1.486608 0.000000 5 C 2.439497 2.832705 2.524793 1.472520 0.000000 6 C 1.457791 2.436548 2.871544 2.467687 1.347139 7 H 1.088561 2.134182 3.469358 3.962496 3.394672 8 H 2.130461 1.090478 2.186584 3.498128 3.923088 9 H 3.442569 3.922775 3.497632 2.187967 1.090154 10 H 2.183940 3.392818 3.959549 3.469222 2.133609 11 C 4.221282 3.782135 2.487542 1.346405 2.443651 12 C 3.673488 2.440439 1.344198 2.484976 3.778109 13 H 4.601630 3.453470 2.144989 2.773578 4.220298 14 H 4.878161 4.663187 3.486270 2.137316 2.701001 15 S 5.104881 4.604409 3.571154 3.134281 3.915641 16 O 5.140383 4.319243 3.281082 3.430373 4.504870 17 O 5.005035 4.861757 4.140062 3.502909 3.742283 18 H 4.920838 4.220949 2.773906 2.143854 3.453497 19 H 4.042397 2.700874 2.138202 3.486154 4.661846 6 7 8 9 10 6 C 0.000000 7 H 2.184065 0.000000 8 H 3.440987 2.494411 0.000000 9 H 2.129963 4.305864 5.013097 0.000000 10 H 1.089472 2.458461 4.305766 2.491820 0.000000 11 C 3.676649 5.307599 4.659076 2.640851 4.574736 12 C 4.214439 4.571631 2.636110 4.656473 5.301500 13 H 4.917974 5.561311 3.717938 4.924921 6.001601 14 H 4.043178 5.936525 5.612655 2.438127 4.763609 15 S 4.796304 6.050057 5.258006 4.151036 5.605944 16 O 5.218321 6.045803 4.711320 5.006996 6.155648 17 O 4.478456 5.843340 5.618643 3.804769 5.068325 18 H 4.600921 6.003895 4.923901 3.720646 5.561028 19 H 4.874117 4.763125 2.435604 5.612080 5.933261 11 12 13 14 15 11 C 0.000000 12 C 2.941216 0.000000 13 H 2.701508 1.081913 0.000000 14 H 1.079976 4.021091 3.725006 0.000000 15 S 2.835106 3.677023 3.412659 3.205366 0.000000 16 O 3.292043 2.925947 2.627348 3.990250 1.410737 17 O 3.467217 4.612015 4.576012 3.587403 1.408560 18 H 1.080525 2.702815 2.089943 1.801829 2.924273 19 H 4.022058 1.080896 1.800556 5.101915 4.459920 16 17 18 19 16 O 0.000000 17 O 2.626761 0.000000 18 H 3.043571 3.917336 0.000000 19 H 3.473857 5.390335 3.725999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022356 0.7108382 0.6163668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8278710856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 -0.000001 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.122945835802E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000206997 -0.000043501 0.000116927 2 6 -0.000369633 0.000024401 0.000189570 3 6 -0.000285576 0.000107038 0.000084715 4 6 -0.000134940 0.000119985 0.000023263 5 6 0.000059399 0.000042165 -0.000102085 6 6 0.000015349 -0.000028264 -0.000078648 7 1 -0.000019892 -0.000010318 0.000017314 8 1 -0.000043148 -0.000010176 0.000032266 9 1 0.000017541 0.000014789 -0.000022107 10 1 0.000017644 0.000000666 -0.000013465 11 6 -0.000180795 0.000223065 0.000104697 12 6 -0.000348660 0.000167347 0.000062757 13 1 -0.000028691 0.000019796 -0.000002550 14 1 -0.000008009 0.000022620 0.000008292 15 16 0.000636000 -0.000379090 -0.000246447 16 8 0.000823237 -0.000248833 0.000015983 17 8 0.000122772 -0.000051400 -0.000218272 18 1 -0.000026270 0.000021766 0.000013138 19 1 -0.000039330 0.000007942 0.000014653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823237 RMS 0.000190074 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 = 0.012013879 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 6.37584 # 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 -2.895019 0.129554 -0.745298 2 6 0 -2.163369 1.204244 -0.393355 3 6 0 -0.972702 1.093873 0.465459 4 6 0 -0.625314 -0.258170 0.976917 5 6 0 -1.467898 -1.381065 0.532367 6 6 0 -2.533174 -1.201104 -0.272311 7 1 0 -3.769675 0.211794 -1.388108 8 1 0 -2.418871 2.206110 -0.739912 9 1 0 -1.184718 -2.371619 0.888823 10 1 0 -3.155637 -2.033808 -0.598001 11 6 0 0.416178 -0.479550 1.800741 12 6 0 -0.235817 2.184448 0.738026 13 1 0 0.667856 2.169325 1.332737 14 1 0 0.670825 -1.457905 2.180529 15 16 0 2.191707 -0.352596 -0.422035 16 8 0 2.183331 1.053745 -0.529262 17 8 0 1.839118 -1.456962 -1.221795 18 1 0 1.040773 0.305413 2.202277 19 1 0 -0.469852 3.169356 0.359274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346898 0.000000 3 C 2.468025 1.472220 0.000000 4 C 2.875399 2.526245 1.486704 0.000000 5 C 2.439482 2.832748 2.524879 1.472572 0.000000 6 C 1.457841 2.436617 2.871637 2.467717 1.347110 7 H 1.088573 2.134177 3.469414 3.962476 3.394643 8 H 2.130453 1.090467 2.186640 3.498146 3.923120 9 H 3.442579 3.922822 3.497688 2.188004 1.090160 10 H 2.183977 3.392853 3.959613 3.469264 2.133604 11 C 4.221060 3.781968 2.487494 1.346254 2.443614 12 C 3.673444 2.440549 1.344115 2.484987 3.777990 13 H 4.601410 3.453493 2.144807 2.773378 4.219871 14 H 4.878087 4.663107 3.486289 2.137293 2.701199 15 S 5.119741 4.625068 3.590738 3.146678 3.919354 16 O 5.166279 4.351427 3.309324 3.446474 4.515178 17 O 5.015590 4.877318 4.154506 3.513526 3.744222 18 H 4.920323 4.220394 2.773497 2.143589 3.453439 19 H 4.042512 2.701132 2.138168 3.486199 4.661801 6 7 8 9 10 6 C 0.000000 7 H 2.184083 0.000000 8 H 3.441050 2.494419 0.000000 9 H 2.129947 4.305861 5.013134 0.000000 10 H 1.089463 2.458463 4.305794 2.491843 0.000000 11 C 3.676529 5.307361 4.658883 2.640907 4.574663 12 C 4.214332 4.571647 2.636378 4.656276 5.301320 13 H 4.917577 5.561170 3.718213 4.924354 6.001098 14 H 4.043263 5.936421 5.612504 2.438527 4.763790 15 S 4.802799 6.065468 5.282561 4.146691 5.608165 16 O 5.234099 6.073284 4.748956 5.008776 6.167843 17 O 4.481509 5.854141 5.637445 3.799328 5.066502 18 H 4.600682 6.003335 4.923236 3.720816 5.560878 19 H 4.874127 4.763334 2.436129 5.611939 5.933188 11 12 13 14 15 11 C 0.000000 12 C 2.941318 0.000000 13 H 2.701649 1.081913 0.000000 14 H 1.079936 4.021138 3.724991 0.000000 15 S 2.847693 3.698001 3.429494 3.210627 0.000000 16 O 3.301930 2.955806 2.647305 3.992372 1.410448 17 O 3.480779 4.626676 4.587750 3.597321 1.408389 18 H 1.080517 2.702682 2.090296 1.801839 2.940176 19 H 4.022113 1.080865 1.800576 5.101927 4.483133 16 17 18 19 16 O 0.000000 17 O 2.627116 0.000000 18 H 3.053972 3.932886 0.000000 19 H 3.507804 5.406842 3.725697 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004630 0.7066734 0.6127358 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5088034211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000534 0.000282 0.000147 Rot= 1.000000 -0.000003 -0.000007 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.123866956167E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-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 -0.000200314 -0.000040827 0.000120301 2 6 -0.000345137 0.000021793 0.000179869 3 6 -0.000260369 0.000096726 0.000069244 4 6 -0.000119759 0.000108427 0.000011597 5 6 0.000057396 0.000039524 -0.000101650 6 6 0.000008791 -0.000021488 -0.000068439 7 1 -0.000019048 -0.000009896 0.000018454 8 1 -0.000039643 -0.000011242 0.000031210 9 1 0.000016259 0.000015684 -0.000022196 10 1 0.000015599 0.000001738 -0.000011766 11 6 -0.000159607 0.000202640 0.000082369 12 6 -0.000309551 0.000149315 0.000036908 13 1 -0.000025777 0.000017746 -0.000005553 14 1 -0.000006573 0.000020867 0.000005988 15 16 0.000584444 -0.000345018 -0.000205113 16 8 0.000746624 -0.000235268 0.000035769 17 8 0.000115765 -0.000036457 -0.000199662 18 1 -0.000024241 0.000019237 0.000011059 19 1 -0.000034858 0.000006499 0.000011609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746624 RMS 0.000173196 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 = 0.013634060 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 6.64150 # 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 -2.902719 0.128355 -0.741119 2 6 0 -2.175610 1.205330 -0.386814 3 6 0 -0.981643 1.097448 0.467846 4 6 0 -0.629280 -0.254167 0.977270 5 6 0 -1.465961 -1.379867 0.528527 6 6 0 -2.532860 -1.202404 -0.274510 7 1 0 -3.779582 0.208724 -1.381171 8 1 0 -2.437203 2.207285 -0.728502 9 1 0 -1.176977 -2.370341 0.880534 10 1 0 -3.150866 -2.037142 -0.603434 11 6 0 0.410670 -0.472423 1.803646 12 6 0 -0.246731 2.189615 0.738997 13 1 0 0.659306 2.175988 1.330143 14 1 0 0.668326 -1.450098 2.183049 15 16 0 2.199529 -0.357657 -0.424528 16 8 0 2.203109 1.048720 -0.528053 17 8 0 1.842176 -1.458126 -1.227264 18 1 0 1.032030 0.314509 2.206328 19 1 0 -0.485067 3.174469 0.362885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468050 1.472291 0.000000 4 C 2.875363 2.526261 1.486787 0.000000 5 C 2.439469 2.832789 2.524943 1.472619 0.000000 6 C 1.457888 2.436683 2.871705 2.467737 1.347084 7 H 1.088584 2.134173 3.469461 3.962438 3.394615 8 H 2.130449 1.090456 2.186696 3.498141 3.923148 9 H 3.442590 3.922865 3.497718 2.188041 1.090165 10 H 2.184012 3.392885 3.959649 3.469296 2.133600 11 C 4.220818 3.781774 2.487447 1.346116 2.443589 12 C 3.673392 2.440664 1.344041 2.484992 3.777832 13 H 4.601191 3.453530 2.144649 2.773199 4.219414 14 H 4.877974 4.662989 3.486303 2.137272 2.701399 15 S 5.135112 4.646094 3.610196 3.158783 3.922888 16 O 5.192490 4.383795 3.337190 3.462072 4.525094 17 O 5.026658 4.893155 4.168730 3.523859 3.746025 18 H 4.919791 4.219822 2.773119 2.143345 3.453387 19 H 4.042608 2.701387 2.138135 3.486232 4.661713 6 7 8 9 10 6 C 0.000000 7 H 2.184101 0.000000 8 H 3.441110 2.494435 0.000000 9 H 2.129935 4.305861 5.013166 0.000000 10 H 1.089454 2.458470 4.305823 2.491871 0.000000 11 C 3.676407 5.307092 4.658646 2.640994 4.574594 12 C 4.214187 4.571660 2.636670 4.656027 5.301093 13 H 4.917151 5.561032 3.718517 4.923739 6.000550 14 H 4.043333 5.936265 5.612297 2.438962 4.763962 15 S 4.809533 6.081589 5.307599 4.141846 5.610651 16 O 5.249881 6.101311 4.786956 5.009899 6.180071 17 O 4.484872 5.865683 5.656597 3.793447 5.065066 18 H 4.600437 6.002745 4.922540 3.721003 5.560723 19 H 4.874089 4.763528 2.436679 5.611740 5.933055 11 12 13 14 15 11 C 0.000000 12 C 2.941445 0.000000 13 H 2.701872 1.081916 0.000000 14 H 1.079898 4.021209 3.725054 0.000000 15 S 2.859711 3.718410 3.445361 3.215194 0.000000 16 O 3.311123 2.984757 2.665887 3.993711 1.410187 17 O 3.493885 4.640660 4.598511 3.606692 1.408233 18 H 1.080511 2.702649 2.090868 1.801848 2.955717 19 H 4.022184 1.080835 1.800595 5.101954 4.505884 16 17 18 19 16 O 0.000000 17 O 2.627441 0.000000 18 H 3.063875 3.948180 0.000000 19 H 3.541026 5.422690 3.725485 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991534 0.7025399 0.6090923 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1986358630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000533 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) = -0.124707072205E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-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 -0.000193448 -0.000038601 0.000122888 2 6 -0.000321834 0.000019566 0.000171347 3 6 -0.000236961 0.000087228 0.000055203 4 6 -0.000106341 0.000097489 0.000001735 5 6 0.000054476 0.000036903 -0.000100819 6 6 0.000002850 -0.000015216 -0.000059366 7 1 -0.000018010 -0.000009568 0.000019527 8 1 -0.000036234 -0.000012336 0.000030357 9 1 0.000014861 0.000016616 -0.000022241 10 1 0.000013698 0.000002719 -0.000010288 11 6 -0.000141364 0.000183485 0.000063636 12 6 -0.000272779 0.000132173 0.000013086 13 1 -0.000023208 0.000015750 -0.000008546 14 1 -0.000005434 0.000019230 0.000004102 15 16 0.000537553 -0.000312923 -0.000169613 16 8 0.000675384 -0.000221536 0.000053061 17 8 0.000109847 -0.000023014 -0.000182152 18 1 -0.000022410 0.000016856 0.000009216 19 1 -0.000030646 0.000005178 0.000008866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675384 RMS 0.000157842 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 = 0.015562146 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 6.90716 # 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 -2.910876 0.127205 -0.736449 2 6 0 -2.188153 1.206405 -0.379994 3 6 0 -0.990517 1.100956 0.469938 4 6 0 -0.633134 -0.250206 0.977277 5 6 0 -1.463933 -1.378653 0.524385 6 6 0 -2.532761 -1.203631 -0.276581 7 1 0 -3.790234 0.205735 -1.373316 8 1 0 -2.455979 2.208429 -0.716575 9 1 0 -1.168942 -2.369037 0.871646 10 1 0 -3.146379 -2.040344 -0.608653 11 6 0 0.405332 -0.465375 1.806119 12 6 0 -0.257227 2.194617 0.739111 13 1 0 0.651432 2.182454 1.326264 14 1 0 0.666063 -1.442387 2.185022 15 16 0 2.207421 -0.362714 -0.426749 16 8 0 2.222705 1.043638 -0.526231 17 8 0 1.845349 -1.459048 -1.232768 18 1 0 1.023323 0.323518 2.210138 19 1 0 -0.499831 3.179372 0.365556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346871 0.000000 3 C 2.468064 1.472357 0.000000 4 C 2.875310 2.526259 1.486860 0.000000 5 C 2.439458 2.832829 2.524984 1.472661 0.000000 6 C 1.457934 2.436744 2.871746 2.467745 1.347061 7 H 1.088594 2.134172 3.469498 3.962379 3.394588 8 H 2.130451 1.090445 2.186753 3.498111 3.923174 9 H 3.442604 3.922904 3.497721 2.188080 1.090170 10 H 2.184047 3.392914 3.959655 3.469319 2.133597 11 C 4.220549 3.781547 2.487401 1.345989 2.443577 12 C 3.673326 2.440785 1.343973 2.484992 3.777632 13 H 4.600964 3.453582 2.144512 2.773037 4.218917 14 H 4.877818 4.662827 3.486311 2.137254 2.701603 15 S 5.151010 4.667483 3.629489 3.170600 3.926274 16 O 5.218975 4.416282 3.364585 3.477123 4.534599 17 O 5.038274 4.909277 4.182698 3.533904 3.747719 18 H 4.919231 4.219224 2.772770 2.143117 3.453344 19 H 4.042681 2.701642 2.138102 3.486255 4.661577 6 7 8 9 10 6 C 0.000000 7 H 2.184119 0.000000 8 H 3.441169 2.494459 0.000000 9 H 2.129929 4.305865 5.013193 0.000000 10 H 1.089445 2.458481 4.305854 2.491904 0.000000 11 C 3.676282 5.306784 4.658359 2.641118 4.574528 12 C 4.213997 4.571666 2.636991 4.655719 5.300808 13 H 4.916683 5.560894 3.718853 4.923059 5.999942 14 H 4.043386 5.936047 5.612029 2.439442 4.764125 15 S 4.816536 6.098441 5.333111 4.136543 5.613441 16 O 5.265643 6.129850 4.825251 5.010357 6.192319 17 O 4.488583 5.878014 5.676114 3.787161 5.064067 18 H 4.600183 6.002111 4.921796 3.721214 5.560562 19 H 4.873997 4.763710 2.437263 5.611476 5.932852 11 12 13 14 15 11 C 0.000000 12 C 2.941606 0.000000 13 H 2.702188 1.081923 0.000000 14 H 1.079862 4.021308 3.725205 0.000000 15 S 2.871196 3.738136 3.460063 3.219135 0.000000 16 O 3.319612 3.012624 2.682823 3.994289 1.409949 17 O 3.506547 4.653859 4.608104 3.615561 1.408088 18 H 1.080507 2.702728 2.091693 1.801856 2.970888 19 H 4.022277 1.080806 1.800614 5.102001 4.528061 16 17 18 19 16 O 0.000000 17 O 2.627743 0.000000 18 H 3.073240 3.963189 0.000000 19 H 3.573352 5.437780 3.725370 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983238 0.6984388 0.6054425 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8978431069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\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) = -0.125473661280E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-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 -0.000186625 -0.000036804 0.000124956 2 6 -0.000299642 0.000017717 0.000163936 3 6 -0.000215204 0.000078640 0.000042377 4 6 -0.000094488 0.000087156 -0.000006610 5 6 0.000050812 0.000034297 -0.000099792 6 6 -0.000002569 -0.000009389 -0.000051231 7 1 -0.000016790 -0.000009327 0.000020587 8 1 -0.000032912 -0.000013463 0.000029702 9 1 0.000013371 0.000017588 -0.000022281 10 1 0.000011925 0.000003608 -0.000009006 11 6 -0.000125721 0.000165554 0.000047978 12 6 -0.000238301 0.000115769 -0.000009001 13 1 -0.000021051 0.000013800 -0.000011548 14 1 -0.000004551 0.000017691 0.000002576 15 16 0.000494934 -0.000282883 -0.000138976 16 8 0.000609345 -0.000207695 0.000068176 17 8 0.000104912 -0.000010859 -0.000165807 18 1 -0.000020764 0.000014624 0.000007590 19 1 -0.000026682 0.000003975 0.000006374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609345 RMS 0.000143917 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 = 0.017859250 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 7.17280 # 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 -2.919503 0.126112 -0.731258 2 6 0 -2.200989 1.207467 -0.372868 3 6 0 -0.999290 1.104375 0.471709 4 6 0 -0.636876 -0.246308 0.976934 5 6 0 -1.461836 -1.377431 0.519933 6 6 0 -2.532902 -1.204779 -0.278519 7 1 0 -3.801655 0.202847 -1.364484 8 1 0 -2.475184 2.209545 -0.704077 9 1 0 -1.160648 -2.367713 0.862138 10 1 0 -3.142218 -2.043400 -0.613661 11 6 0 0.400141 -0.458438 1.808178 12 6 0 -0.267216 2.199413 0.738270 13 1 0 0.644366 2.188650 1.320924 14 1 0 0.663986 -1.434807 2.186484 15 16 0 2.215385 -0.367743 -0.428695 16 8 0 2.242052 1.038529 -0.523757 17 8 0 1.848659 -1.459709 -1.238298 18 1 0 1.014648 0.332394 2.213709 19 1 0 -0.514038 3.184026 0.367191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346861 0.000000 3 C 2.468065 1.472420 0.000000 4 C 2.875239 2.526238 1.486923 0.000000 5 C 2.439449 2.832868 2.525002 1.472701 0.000000 6 C 1.457980 2.436802 2.871759 2.467741 1.347040 7 H 1.088603 2.134173 3.469525 3.962298 3.394563 8 H 2.130458 1.090433 2.186811 3.498056 3.923197 9 H 3.442622 3.922940 3.497694 2.188120 1.090173 10 H 2.184082 3.392938 3.959628 3.469333 2.133597 11 C 4.220245 3.781280 2.487355 1.345871 2.443580 12 C 3.673243 2.440915 1.343911 2.484987 3.777380 13 H 4.600725 3.453650 2.144393 2.772892 4.218365 14 H 4.877610 4.662615 3.486314 2.137237 2.701815 15 S 5.167447 4.689218 3.648560 3.182127 3.929544 16 O 5.245685 4.448812 3.391399 3.491577 4.543670 17 O 5.050474 4.925692 4.196362 3.543653 3.749336 18 H 4.918631 4.218585 2.772447 2.142905 3.453311 19 H 4.042732 2.701902 2.138070 3.486268 4.661388 6 7 8 9 10 6 C 0.000000 7 H 2.184139 0.000000 8 H 3.441227 2.494494 0.000000 9 H 2.129928 4.305873 5.013215 0.000000 10 H 1.089436 2.458498 4.305886 2.491944 0.000000 11 C 3.676149 5.306427 4.658010 2.641284 4.574464 12 C 4.213754 4.571664 2.637346 4.655341 5.300455 13 H 4.916159 5.560749 3.719229 4.922296 5.999257 14 H 4.043420 5.935759 5.611688 2.439978 4.764283 15 S 4.823838 6.116048 5.359076 4.130826 5.616578 16 O 5.281360 6.158862 4.863756 5.010145 6.204574 17 O 4.492687 5.891185 5.696002 3.780506 5.063568 18 H 4.599915 6.001418 4.920986 3.721456 5.560392 19 H 4.873845 4.763880 2.437893 5.611138 5.932569 11 12 13 14 15 11 C 0.000000 12 C 2.941809 0.000000 13 H 2.702616 1.081935 0.000000 14 H 1.079827 4.021444 3.725455 0.000000 15 S 2.882176 3.757047 3.473386 3.222519 0.000000 16 O 3.327382 3.039209 2.697819 3.994132 1.409733 17 O 3.518773 4.666146 4.616325 3.623976 1.407954 18 H 1.080505 2.702934 2.092811 1.801862 2.985675 19 H 4.022401 1.080779 1.800634 5.102077 4.549533 16 17 18 19 16 O 0.000000 17 O 2.628025 0.000000 18 H 3.082023 3.977883 0.000000 19 H 3.604578 5.451991 3.725361 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979948 0.6943728 0.6017940 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6070434592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000529 0.000268 0.000082 Rot= 1.000000 0.000005 -0.000025 -0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.126173879164E-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=1.81D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-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 -0.000180008 -0.000035431 0.000126694 2 6 -0.000278499 0.000016281 0.000157630 3 6 -0.000194997 0.000071095 0.000030592 4 6 -0.000083999 0.000077423 -0.000013684 5 6 0.000046526 0.000031678 -0.000098761 6 6 -0.000007530 -0.000003950 -0.000043859 7 1 -0.000015388 -0.000009181 0.000021687 8 1 -0.000029657 -0.000014625 0.000029232 9 1 0.000011801 0.000018602 -0.000022335 10 1 0.000010254 0.000004403 -0.000007887 11 6 -0.000112377 0.000148816 0.000034932 12 6 -0.000206103 0.000099931 -0.000029596 13 1 -0.000019384 0.000011882 -0.000014591 14 1 -0.000003881 0.000016232 0.000001358 15 16 0.000456236 -0.000254966 -0.000112440 16 8 0.000548373 -0.000193846 0.000081408 17 8 0.000100884 0.000000219 -0.000150633 18 1 -0.000019292 0.000012547 0.000006159 19 1 -0.000022961 0.000002890 0.000004095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548373 RMS 0.000131357 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 = 0.020605817 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 7.43844 # 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 -2.928612 0.125089 -0.725509 2 6 0 -2.214103 1.208517 -0.365412 3 6 0 -1.007918 1.107681 0.473127 4 6 0 -0.640505 -0.242503 0.976231 5 6 0 -1.459696 -1.376213 0.515163 6 6 0 -2.533316 -1.205843 -0.280314 7 1 0 -3.813870 0.200082 -1.354609 8 1 0 -2.494791 2.210638 -0.690960 9 1 0 -1.152136 -2.366381 0.851990 10 1 0 -3.138433 -2.046288 -0.618450 11 6 0 0.395077 -0.451654 1.809837 12 6 0 -0.276597 2.203954 0.736368 13 1 0 0.638249 2.194495 1.313937 14 1 0 0.662042 -1.427397 2.187473 15 16 0 2.223417 -0.372717 -0.430358 16 8 0 2.261074 1.033425 -0.520595 17 8 0 1.852127 -1.460086 -1.243841 18 1 0 1.006005 0.341087 2.217043 19 1 0 -0.527565 3.188389 0.367678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346852 0.000000 3 C 2.468052 1.472479 0.000000 4 C 2.875148 2.526197 1.486978 0.000000 5 C 2.439444 2.832907 2.524995 1.472737 0.000000 6 C 1.458025 2.436857 2.871742 2.467724 1.347022 7 H 1.088611 2.134176 3.469542 3.962189 3.394538 8 H 2.130471 1.090419 2.186870 3.497971 3.923219 9 H 3.442643 3.922975 3.497634 2.188164 1.090174 10 H 2.184116 3.392958 3.959565 3.469336 2.133597 11 C 4.219896 3.780964 2.487311 1.345762 2.443599 12 C 3.673139 2.441053 1.343853 2.484978 3.777069 13 H 4.600465 3.453734 2.144293 2.772763 4.217744 14 H 4.877343 4.662346 3.486312 2.137220 2.702039 15 S 5.184432 4.711274 3.667341 3.193352 3.932726 16 O 5.272562 4.481289 3.417500 3.505373 4.552283 17 O 5.063291 4.942398 4.209663 3.553089 3.750907 18 H 4.917975 4.217890 2.772147 2.142706 3.453288 19 H 4.042758 2.702170 2.138037 3.486274 4.661138 6 7 8 9 10 6 C 0.000000 7 H 2.184160 0.000000 8 H 3.441287 2.494541 0.000000 9 H 2.129934 4.305885 5.013234 0.000000 10 H 1.089427 2.458521 4.305920 2.491993 0.000000 11 C 3.676006 5.306008 4.657587 2.641499 4.574399 12 C 4.213447 4.571651 2.637744 4.654879 5.300018 13 H 4.915563 5.560593 3.719652 4.921429 5.998474 14 H 4.043436 5.935388 5.611262 2.440583 4.764435 15 S 4.831472 6.134426 5.385454 4.124739 5.620112 16 O 5.297002 6.188295 4.902357 5.009259 6.216823 17 O 4.497236 5.905248 5.716256 3.773523 5.063639 18 H 4.599628 6.000649 4.920089 3.721737 5.560211 19 H 4.873623 4.764037 2.438583 5.610714 5.932193 11 12 13 14 15 11 C 0.000000 12 C 2.942063 0.000000 13 H 2.703175 1.081952 0.000000 14 H 1.079794 4.021624 3.725820 0.000000 15 S 2.892669 3.774991 3.485097 3.225412 0.000000 16 O 3.334414 3.064290 2.710563 3.993267 1.409538 17 O 3.530564 4.677380 4.622952 3.631981 1.407829 18 H 1.080503 2.703284 2.094270 1.801866 3.000057 19 H 4.022561 1.080753 1.800654 5.102185 4.570147 16 17 18 19 16 O 0.000000 17 O 2.628292 0.000000 18 H 3.090177 3.992226 0.000000 19 H 3.634475 5.465185 3.725469 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981903 0.6903464 0.5981560 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3270292925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\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) = -0.126814672923E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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 -0.000173743 -0.000034446 0.000128270 2 6 -0.000258328 0.000015268 0.000152402 3 6 -0.000176219 0.000064767 0.000019707 4 6 -0.000074706 0.000068300 -0.000019706 5 6 0.000041682 0.000029048 -0.000097855 6 6 -0.000012068 0.000001117 -0.000037095 7 1 -0.000013796 -0.000009123 0.000022869 8 1 -0.000026451 -0.000015808 0.000028938 9 1 0.000010171 0.000019648 -0.000022425 10 1 0.000008673 0.000005094 -0.000006916 11 6 -0.000101053 0.000133242 0.000024083 12 6 -0.000176232 0.000084462 -0.000048892 13 1 -0.000018288 0.000009973 -0.000017711 14 1 -0.000003384 0.000014838 0.000000400 15 16 0.000421201 -0.000229187 -0.000089370 16 8 0.000492329 -0.000180091 0.000093044 17 8 0.000097679 0.000010354 -0.000136644 18 1 -0.000017981 0.000010628 0.000004904 19 1 -0.000019485 0.000001916 0.000001998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492329 RMS 0.000120115 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 = 0.023894542 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 7.70407 # 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 -2.938210 0.124147 -0.719169 2 6 0 -2.227464 1.209551 -0.357605 3 6 0 -1.016352 1.110847 0.474157 4 6 0 -0.644017 -0.238821 0.975159 5 6 0 -1.457543 -1.375010 0.510070 6 6 0 -2.534034 -1.206813 -0.281955 7 1 0 -3.826898 0.197470 -1.343625 8 1 0 -2.514749 2.211709 -0.677183 9 1 0 -1.143457 -2.365056 0.841187 10 1 0 -3.135082 -2.048986 -0.623007 11 6 0 0.390123 -0.445070 1.811109 12 6 0 -0.285264 2.208187 0.733294 13 1 0 0.633222 2.199902 1.305119 14 1 0 0.660179 -1.420206 2.188022 15 16 0 2.231509 -0.377603 -0.431730 16 8 0 2.279680 1.028369 -0.516706 17 8 0 1.855775 -1.460154 -1.249384 18 1 0 0.997397 0.349535 2.220141 19 1 0 -0.540276 3.192412 0.366901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346844 0.000000 3 C 2.468024 1.472536 0.000000 4 C 2.875033 2.526133 1.487025 0.000000 5 C 2.439442 2.832948 2.524961 1.472772 0.000000 6 C 1.458071 2.436909 2.871692 2.467692 1.347006 7 H 1.088618 2.134182 3.469547 3.962050 3.394514 8 H 2.130492 1.090405 2.186932 3.497852 3.923240 9 H 3.442671 3.923008 3.497538 2.188210 1.090174 10 H 2.184150 3.392974 3.959461 3.469328 2.133599 11 C 4.219492 3.780589 2.487266 1.345658 2.443636 12 C 3.673009 2.441204 1.343799 2.484965 3.776687 13 H 4.600178 3.453835 2.144210 2.772650 4.217037 14 H 4.877007 4.662009 3.486305 2.137203 2.702279 15 S 5.201959 4.733603 3.685745 3.204255 3.935850 16 O 5.299527 4.513589 3.442737 3.518442 4.560409 17 O 5.076754 4.959379 4.222529 3.562191 3.752466 18 H 4.917250 4.217123 2.771866 2.142518 3.453277 19 H 4.042757 2.702453 2.138005 3.486273 4.660818 6 7 8 9 10 6 C 0.000000 7 H 2.184183 0.000000 8 H 3.441348 2.494602 0.000000 9 H 2.129947 4.305903 5.013249 0.000000 10 H 1.089417 2.458549 4.305957 2.492054 0.000000 11 C 3.675848 5.305513 4.657075 2.641772 4.574334 12 C 4.213066 4.571625 2.638193 4.654319 5.299484 13 H 4.914878 5.560419 3.720133 4.920433 5.997569 14 H 4.043429 5.934920 5.610738 2.441273 4.764584 15 S 4.839465 6.153581 5.412186 4.118335 5.624092 16 O 5.312531 6.218077 4.940910 5.007701 6.229049 17 O 4.502280 5.920251 5.736852 3.766262 5.064358 18 H 4.599315 5.999781 4.919080 3.722066 5.560016 19 H 4.873322 4.764185 2.439351 5.610189 5.931710 11 12 13 14 15 11 C 0.000000 12 C 2.942381 0.000000 13 H 2.703886 1.081975 0.000000 14 H 1.079761 4.021856 3.726315 0.000000 15 S 2.902685 3.791798 3.494953 3.227878 0.000000 16 O 3.340684 3.087621 2.720728 3.991723 1.409361 17 O 3.541913 4.687407 4.627757 3.639616 1.407711 18 H 1.080503 2.703797 2.096127 1.801868 3.013997 19 H 4.022767 1.080729 1.800675 5.102335 4.589729 16 17 18 19 16 O 0.000000 17 O 2.628547 0.000000 18 H 3.097643 4.006169 0.000000 19 H 3.662786 5.477208 3.725706 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4989356 0.6863671 0.5945408 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0587866651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000519 0.000249 0.000030 Rot= 1.000000 0.000013 -0.000038 -0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.127402850749E-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=2.14D-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 -0.000167914 -0.000033816 0.000129777 2 6 -0.000239063 0.000014686 0.000148249 3 6 -0.000158731 0.000059824 0.000009640 4 6 -0.000066514 0.000059800 -0.000024861 5 6 0.000036377 0.000026427 -0.000097175 6 6 -0.000016236 0.000005834 -0.000030803 7 1 -0.000012003 -0.000009143 0.000024159 8 1 -0.000023303 -0.000016986 0.000028810 9 1 0.000008489 0.000020711 -0.000022557 10 1 0.000007167 0.000005673 -0.000006066 11 6 -0.000091465 0.000118805 0.000015057 12 6 -0.000148771 0.000069146 -0.000067068 13 1 -0.000017835 0.000008052 -0.000020937 14 1 -0.000003033 0.000013495 -0.000000338 15 16 0.000389627 -0.000205580 -0.000069212 16 8 0.000441059 -0.000166481 0.000103344 17 8 0.000095214 0.000019633 -0.000123867 18 1 -0.000016806 0.000008875 0.000003798 19 1 -0.000016259 0.000001043 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441059 RMS 0.000110158 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 = 0.027819476 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 = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 7.96968 # 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 -2.948294 0.123303 -0.712205 2 6 0 -2.241031 1.210570 -0.349436 3 6 0 -1.024534 1.113844 0.474762 4 6 0 -0.647406 -0.235300 0.973709 5 6 0 -1.455410 -1.373838 0.504655 6 6 0 -2.535091 -1.207682 -0.283424 7 1 0 -3.840742 0.195042 -1.331473 8 1 0 -2.534987 2.212764 -0.662719 9 1 0 -1.134673 -2.363754 0.829722 10 1 0 -3.132231 -2.051467 -0.627312 11 6 0 0.385264 -0.438742 1.812003 12 6 0 -0.293102 2.212051 0.728940 13 1 0 0.629422 2.204776 1.294300 14 1 0 0.658347 -1.413289 2.188166 15 16 0 2.239645 -0.382365 -0.432799 16 8 0 2.297763 1.023404 -0.512058 17 8 0 1.859621 -1.459888 -1.254909 18 1 0 0.988835 0.357670 2.222997 19 1 0 -0.552027 3.196043 0.364741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346838 0.000000 3 C 2.467978 1.472590 0.000000 4 C 2.874890 2.526043 1.487065 0.000000 5 C 2.439444 2.832991 2.524898 1.472804 0.000000 6 C 1.458119 2.436959 2.871604 2.467644 1.346993 7 H 1.088624 2.134191 3.469540 3.961875 3.394490 8 H 2.130521 1.090389 2.186997 3.497696 3.923259 9 H 3.442704 3.923039 3.497401 2.188260 1.090171 10 H 2.184185 3.392984 3.959311 3.469307 2.133603 11 C 4.219021 3.780142 2.487221 1.345560 2.443695 12 C 3.672848 2.441369 1.343748 2.484948 3.776223 13 H 4.599853 3.453956 2.144142 2.772551 4.216224 14 H 4.876590 4.661594 3.486294 2.137184 2.702542 15 S 5.220008 4.756138 3.703671 3.214803 3.938943 16 O 5.326477 4.545561 3.466937 3.530702 4.568017 17 O 5.090881 4.976602 4.234880 3.570930 3.754051 18 H 4.916435 4.216265 2.771603 2.142339 3.453281 19 H 4.042727 2.702755 2.137971 3.486266 4.660417 6 7 8 9 10 6 C 0.000000 7 H 2.184208 0.000000 8 H 3.441411 2.494680 0.000000 9 H 2.129969 4.305927 5.013260 0.000000 10 H 1.089408 2.458583 4.305998 2.492130 0.000000 11 C 3.675671 5.304927 4.656457 2.642113 4.574267 12 C 4.212596 4.571583 2.638704 4.653643 5.298836 13 H 4.914084 5.560223 3.720681 4.919282 5.996519 14 H 4.043400 5.934340 5.610097 2.442064 4.764733 15 S 4.847842 6.173502 5.439179 4.111676 5.628569 16 O 5.327898 6.248109 4.979231 5.005480 6.241230 17 O 4.507869 5.936227 5.757746 3.758784 5.065810 18 H 4.598970 5.998793 4.917932 3.722452 5.559802 19 H 4.872931 4.764325 2.440213 5.609548 5.931103 11 12 13 14 15 11 C 0.000000 12 C 2.942772 0.000000 13 H 2.704776 1.082005 0.000000 14 H 1.079729 4.022150 3.726960 0.000000 15 S 2.912223 3.807288 3.502712 3.229979 0.000000 16 O 3.346159 3.108945 2.727990 3.989532 1.409201 17 O 3.552805 4.696064 4.630510 3.646917 1.407601 18 H 1.080502 2.704497 2.098442 1.801868 3.027446 19 H 4.023026 1.080705 1.800698 5.102531 4.608092 16 17 18 19 16 O 0.000000 17 O 2.628790 0.000000 18 H 3.104355 4.019654 0.000000 19 H 3.689232 5.487896 3.726089 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002552 0.6824453 0.5909631 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8034917623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 -0.000045 -0.000082 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.127945110817E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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 -0.000162603 -0.000033452 0.000131317 2 6 -0.000220640 0.000014529 0.000145128 3 6 -0.000142412 0.000056460 0.000000326 4 6 -0.000059280 0.000051955 -0.000029301 5 6 0.000030634 0.000023818 -0.000096791 6 6 -0.000020031 0.000010187 -0.000024870 7 1 -0.000010009 -0.000009226 0.000025577 8 1 -0.000020207 -0.000018121 0.000028822 9 1 0.000006775 0.000021752 -0.000022729 10 1 0.000005728 0.000006124 -0.000005318 11 6 -0.000083370 0.000105482 0.000007509 12 6 -0.000123818 0.000053766 -0.000084268 13 1 -0.000018083 0.000006085 -0.000024290 14 1 -0.000002790 0.000012192 -0.000000899 15 16 0.000361343 -0.000184122 -0.000051543 16 8 0.000394373 -0.000153132 0.000112569 17 8 0.000093427 0.000028150 -0.000112288 18 1 -0.000015749 0.000007297 0.000002824 19 1 -0.000013288 0.000000257 -0.000001773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394373 RMS 0.000101463 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 = 0.032473839 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 8.23528 # 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 -2.958846 0.122570 -0.704597 2 6 0 -2.254740 1.211572 -0.340905 3 6 0 -1.032401 1.116638 0.474909 4 6 0 -0.650661 -0.231976 0.971877 5 6 0 -1.453333 -1.372713 0.498928 6 6 0 -2.536521 -1.208439 -0.284702 7 1 0 -3.855383 0.192832 -1.318109 8 1 0 -2.555403 2.213805 -0.647563 9 1 0 -1.125858 -2.362494 0.817607 10 1 0 -3.129950 -2.053704 -0.631338 11 6 0 0.380497 -0.432727 1.812527 12 6 0 -0.300005 2.215486 0.723212 13 1 0 0.626967 2.209020 1.281336 14 1 0 0.656500 -1.406708 2.187936 15 16 0 2.247802 -0.386965 -0.433554 16 8 0 2.315204 1.018582 -0.506627 17 8 0 1.863678 -1.459266 -1.260396 18 1 0 0.980344 0.365419 2.225602 19 1 0 -0.562671 3.199227 0.361088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346834 0.000000 3 C 2.467914 1.472643 0.000000 4 C 2.874715 2.525925 1.487099 0.000000 5 C 2.439450 2.833037 2.524803 1.472835 0.000000 6 C 1.458169 2.437008 2.871475 2.467577 1.346981 7 H 1.088629 2.134202 3.469519 3.961659 3.394466 8 H 2.130559 1.090371 2.187065 3.497495 3.923278 9 H 3.442746 3.923069 3.497219 2.188314 1.090166 10 H 2.184219 3.392988 3.959112 3.469274 2.133610 11 C 4.218469 3.779611 2.487174 1.345466 2.443778 12 C 3.672652 2.441552 1.343698 2.484928 3.775664 13 H 4.599484 3.454099 2.144090 2.772464 4.215284 14 H 4.876081 4.661088 3.486277 2.137163 2.702832 15 S 5.238538 4.778786 3.721003 3.224957 3.942033 16 O 5.353282 4.577018 3.489912 3.542065 4.575074 17 O 5.105669 4.994017 4.246627 3.579271 3.755699 18 H 4.915512 4.215293 2.771353 2.142168 3.453301 19 H 4.042667 2.703084 2.137937 3.486253 4.659926 6 7 8 9 10 6 C 0.000000 7 H 2.184236 0.000000 8 H 3.441479 2.494778 0.000000 9 H 2.130000 4.305959 5.013266 0.000000 10 H 1.089397 2.458624 4.306043 2.492223 0.000000 11 C 3.675472 5.304233 4.655715 2.642531 4.574197 12 C 4.212025 4.571524 2.639289 4.652832 5.298054 13 H 4.913161 5.559999 3.721310 4.917944 5.995294 14 H 4.043344 5.933630 5.609322 2.442975 4.764883 15 S 4.856617 6.194148 5.466314 4.104839 5.633591 16 O 5.343043 6.278257 5.017093 5.002617 6.253334 17 O 4.514050 5.953186 5.778866 3.751166 5.068076 18 H 4.598586 5.997660 4.916616 3.722908 5.559566 19 H 4.872437 4.764459 2.441191 5.608772 5.930355 11 12 13 14 15 11 C 0.000000 12 C 2.943250 0.000000 13 H 2.705871 1.082044 0.000000 14 H 1.079699 4.022513 3.727772 0.000000 15 S 2.921268 3.821280 3.508147 3.231770 0.000000 16 O 3.350801 3.128002 2.732050 3.986729 1.409059 17 O 3.563210 4.703193 4.631001 3.653907 1.407496 18 H 1.080502 2.705405 2.101280 1.801868 3.040336 19 H 4.023348 1.080682 1.800723 5.102783 4.625039 16 17 18 19 16 O 0.000000 17 O 2.629025 0.000000 18 H 3.110233 4.032609 0.000000 19 H 3.713530 5.497084 3.726630 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021699 0.6785945 0.5874407 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5624709005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 -0.000052 -0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.128448025236E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157847 -0.000033229 0.000132928 2 6 -0.000203018 0.000014771 0.000142982 3 6 -0.000127101 0.000054778 -0.000008300 4 6 -0.000052912 0.000044811 -0.000033185 5 6 0.000024507 0.000021247 -0.000096739 6 6 -0.000023483 0.000014133 -0.000019171 7 1 -0.000007819 -0.000009345 0.000027120 8 1 -0.000017186 -0.000019160 0.000028940 9 1 0.000005050 0.000022715 -0.000022922 10 1 0.000004356 0.000006434 -0.000004654 11 6 -0.000076512 0.000093229 0.000001131 12 6 -0.000101469 0.000038145 -0.000100593 13 1 -0.000019054 0.000004052 -0.000027757 14 1 -0.000002636 0.000010926 -0.000001315 15 16 0.000336208 -0.000164761 -0.000035985 16 8 0.000352044 -0.000140156 0.000120955 17 8 0.000092245 0.000035967 -0.000101905 18 1 -0.000014785 0.000005904 0.000001962 19 1 -0.000010588 -0.000000462 -0.000003491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352044 RMS 0.000094006 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 = 0.037903134 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 = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 8.50086 # 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 -2.969829 0.121967 -0.696337 2 6 0 -2.268513 1.212555 -0.332025 3 6 0 -1.039885 1.119200 0.474567 4 6 0 -0.653773 -0.228891 0.969660 5 6 0 -1.451355 -1.371652 0.492907 6 6 0 -2.538354 -1.209075 -0.285767 7 1 0 -3.870774 0.190873 -1.303520 8 1 0 -2.575865 2.214838 -0.631739 9 1 0 -1.117101 -2.361295 0.804877 10 1 0 -3.128306 -2.055669 -0.635048 11 6 0 0.375821 -0.427087 1.812685 12 6 0 -0.305876 2.218432 0.716042 13 1 0 0.625945 2.212538 1.266132 14 1 0 0.654599 -1.400528 2.187361 15 16 0 2.255950 -0.391362 -0.433988 16 8 0 2.331875 1.013955 -0.500404 17 8 0 1.867955 -1.458266 -1.265819 18 1 0 0.971958 0.372707 2.227935 19 1 0 -0.572077 3.201912 0.355862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.467828 1.472695 0.000000 4 C 2.874503 2.525774 1.487128 0.000000 5 C 2.439460 2.833087 2.524675 1.472866 0.000000 6 C 1.458222 2.437056 2.871302 2.467490 1.346972 7 H 1.088632 2.134216 3.469483 3.961395 3.394440 8 H 2.130608 1.090351 2.187137 3.497246 3.923297 9 H 3.442795 3.923098 3.496986 2.188372 1.090158 10 H 2.184255 3.392986 3.958856 3.469225 2.133619 11 C 4.217823 3.778982 2.487125 1.345376 2.443888 12 C 3.672415 2.441757 1.343648 2.484903 3.774998 13 H 4.599062 3.454266 2.144051 2.772390 4.214198 14 H 4.875468 4.660481 3.486254 2.137139 2.703155 15 S 5.257480 4.801427 3.737619 3.234673 3.945150 16 O 5.379786 4.607750 3.511469 3.552442 4.581551 17 O 5.121094 5.011549 4.257676 3.587178 3.757451 18 H 4.914461 4.214189 2.771113 2.142003 3.453339 19 H 4.042574 2.703447 2.137902 3.486234 4.659334 6 7 8 9 10 6 C 0.000000 7 H 2.184266 0.000000 8 H 3.441552 2.494897 0.000000 9 H 2.130042 4.305998 5.013267 0.000000 10 H 1.089387 2.458671 4.306093 2.492336 0.000000 11 C 3.675244 5.303412 4.654828 2.643038 4.574121 12 C 4.211339 4.571446 2.639958 4.651868 5.297121 13 H 4.912088 5.559741 3.722030 4.916392 5.993870 14 H 4.043262 5.932774 5.608395 2.444024 4.765037 15 S 4.865796 6.215450 5.493434 4.097913 5.639198 16 O 5.357897 6.308353 5.054234 4.999150 6.265325 17 O 4.520857 5.971105 5.800111 3.743501 5.071231 18 H 4.598154 5.996356 4.915102 3.723443 5.559303 19 H 4.871831 4.764589 2.442302 5.607846 5.929449 11 12 13 14 15 11 C 0.000000 12 C 2.943825 0.000000 13 H 2.707194 1.082093 0.000000 14 H 1.079669 4.022954 3.728770 0.000000 15 S 2.929795 3.833607 3.511070 3.233297 0.000000 16 O 3.354569 3.144557 2.732663 3.983348 1.408932 17 O 3.573092 4.708654 4.629057 3.660604 1.407398 18 H 1.080501 2.706544 2.104701 1.801867 3.052583 19 H 4.023739 1.080660 1.800752 5.103094 4.640389 16 17 18 19 16 O 0.000000 17 O 2.629251 0.000000 18 H 3.115189 4.044946 0.000000 19 H 3.735409 5.504622 3.727345 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5046924 0.6748308 0.5839934 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3371063245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\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) = -0.128917976758E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.21D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-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 -0.000153639 -0.000032994 0.000134623 2 6 -0.000186214 0.000015352 0.000141689 3 6 -0.000112656 0.000054816 -0.000016258 4 6 -0.000047311 0.000038386 -0.000036630 5 6 0.000018040 0.000018734 -0.000096984 6 6 -0.000026614 0.000017630 -0.000013634 7 1 -0.000005469 -0.000009465 0.000028757 8 1 -0.000014275 -0.000020030 0.000029119 9 1 0.000003349 0.000023527 -0.000023111 10 1 0.000003049 0.000006593 -0.000004048 11 6 -0.000070652 0.000082004 -0.000004368 12 6 -0.000081809 0.000022177 -0.000116109 13 1 -0.000020702 0.000001946 -0.000031295 14 1 -0.000002542 0.000009693 -0.000001628 15 16 0.000314074 -0.000147381 -0.000022221 16 8 0.000313812 -0.000127687 0.000128717 17 8 0.000091611 0.000043130 -0.000092700 18 1 -0.000013881 0.000004706 0.000001198 19 1 -0.000008168 -0.000001135 -0.000005116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314074 RMS 0.000087755 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 = 0.044266397 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 8.76643 # 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 -2.981188 0.121506 -0.687439 2 6 0 -2.282251 1.213519 -0.322829 3 6 0 -1.046926 1.121501 0.473715 4 6 0 -0.656728 -0.226078 0.967066 5 6 0 -1.449517 -1.370668 0.486629 6 6 0 -2.540610 -1.209581 -0.286597 7 1 0 -3.886835 0.189197 -1.287726 8 1 0 -2.596218 2.215866 -0.615303 9 1 0 -1.108501 -2.360174 0.791597 10 1 0 -3.127363 -2.057337 -0.638403 11 6 0 0.371250 -0.421878 1.812478 12 6 0 -0.310647 2.220837 0.707400 13 1 0 0.626400 2.215248 1.248661 14 1 0 0.652621 -1.394807 2.186463 15 16 0 2.264052 -0.395517 -0.434095 16 8 0 2.347650 1.009572 -0.493396 17 8 0 1.872451 -1.456879 -1.271153 18 1 0 0.963731 0.379466 2.229965 19 1 0 -0.580138 3.204054 0.349018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346828 0.000000 3 C 2.467719 1.472745 0.000000 4 C 2.874251 2.525589 1.487151 0.000000 5 C 2.439474 2.833142 2.524510 1.472895 0.000000 6 C 1.458278 2.437104 2.871081 2.467379 1.346964 7 H 1.088634 2.134233 3.469431 3.961077 3.394412 8 H 2.130669 1.090328 2.187213 3.496943 3.923315 9 H 3.442853 3.923126 3.496698 2.188436 1.090147 10 H 2.184291 3.392979 3.958540 3.469161 2.133631 11 C 4.217071 3.778244 2.487072 1.345287 2.444028 12 C 3.672133 2.441984 1.343599 2.484873 3.774212 13 H 4.598579 3.454460 2.144025 2.772325 4.212946 14 H 4.874740 4.659763 3.486226 2.137112 2.703517 15 S 5.276745 4.823925 3.753404 3.243905 3.948323 16 O 5.405814 4.637528 3.531427 3.561751 4.587425 17 O 5.137104 5.029105 4.267947 3.594613 3.759349 18 H 4.913265 4.212933 2.770879 2.141841 3.453398 19 H 4.042448 2.703848 2.137866 3.486210 4.658631 6 7 8 9 10 6 C 0.000000 7 H 2.184298 0.000000 8 H 3.441631 2.495042 0.000000 9 H 2.130095 4.306044 5.013263 0.000000 10 H 1.089375 2.458726 4.306148 2.492472 0.000000 11 C 3.674986 5.302449 4.653781 2.643644 4.574040 12 C 4.210527 4.571347 2.640721 4.650734 5.296023 13 H 4.910847 5.559445 3.722852 4.914598 5.992222 14 H 4.043150 5.931755 5.607299 2.445227 4.765197 15 S 4.875370 6.237306 5.520361 4.091004 5.645418 16 O 5.372382 6.338200 5.090367 4.995135 6.277159 17 O 4.528313 5.989926 5.821357 3.735901 5.075339 18 H 4.597669 5.994860 4.913365 3.724067 5.559010 19 H 4.871102 4.764718 2.443565 5.606753 5.928372 11 12 13 14 15 11 C 0.000000 12 C 2.944508 0.000000 13 H 2.708768 1.082151 0.000000 14 H 1.079641 4.023480 3.729966 0.000000 15 S 2.937769 3.844138 3.511363 3.234596 0.000000 16 O 3.357419 3.158419 2.729674 3.979422 1.408823 17 O 3.582404 4.712344 4.624567 3.667008 1.407305 18 H 1.080500 2.707931 2.108754 1.801867 3.064091 19 H 4.024207 1.080638 1.800786 5.103471 4.653987 16 17 18 19 16 O 0.000000 17 O 2.629468 0.000000 18 H 3.119128 4.056571 0.000000 19 H 3.754644 5.510394 3.728242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5078248 0.6711719 0.5806421 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1286923897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000475 0.000180 -0.000092 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) = -0.129361047301E-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 -0.000149973 -0.000032552 0.000136421 2 6 -0.000170256 0.000016175 0.000141061 3 6 -0.000098980 0.000056410 -0.000023586 4 6 -0.000042412 0.000032693 -0.000039767 5 6 0.000011335 0.000016316 -0.000097466 6 6 -0.000029474 0.000020612 -0.000008178 7 1 -0.000003024 -0.000009544 0.000030432 8 1 -0.000011515 -0.000020662 0.000029289 9 1 0.000001705 0.000024106 -0.000023257 10 1 0.000001812 0.000006600 -0.000003477 11 6 -0.000065544 0.000071736 -0.000009254 12 6 -0.000064848 0.000005924 -0.000130806 13 1 -0.000022922 -0.000000221 -0.000034802 14 1 -0.000002494 0.000008503 -0.000001863 15 16 0.000294792 -0.000131807 -0.000009991 16 8 0.000279377 -0.000115914 0.000136023 17 8 0.000091460 0.000049705 -0.000084625 18 1 -0.000013005 0.000003709 0.000000512 19 1 -0.000006032 -0.000001790 -0.000006667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294792 RMS 0.000082664 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 = 0.051068461 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 = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 9.03199 # 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 -2.992849 0.121201 -0.677935 2 6 0 -2.295850 1.214465 -0.313366 3 6 0 -1.053470 1.123520 0.472345 4 6 0 -0.659516 -0.223570 0.964107 5 6 0 -1.447866 -1.369775 0.480141 6 6 0 -2.543305 -1.209950 -0.287169 7 1 0 -3.903457 0.187829 -1.270790 8 1 0 -2.616290 2.216894 -0.598346 9 1 0 -1.100167 -2.359147 0.777857 10 1 0 -3.127175 -2.058687 -0.641360 11 6 0 0.366804 -0.417148 1.811902 12 6 0 -0.314284 2.222664 0.697304 13 1 0 0.628315 2.217086 1.228976 14 1 0 0.650557 -1.389596 2.185257 15 16 0 2.272073 -0.399400 -0.433878 16 8 0 2.362414 1.005477 -0.485629 17 8 0 1.877160 -1.455101 -1.276373 18 1 0 0.955724 0.385637 2.231652 19 1 0 -0.586793 3.205622 0.340563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346828 0.000000 3 C 2.467586 1.472794 0.000000 4 C 2.873954 2.525365 1.487171 0.000000 5 C 2.439493 2.833202 2.524307 1.472924 0.000000 6 C 1.458338 2.437152 2.870810 2.467245 1.346958 7 H 1.088634 2.134254 3.469361 3.960703 3.394381 8 H 2.130742 1.090302 2.187293 3.496582 3.923333 9 H 3.442921 3.923153 3.496353 2.188505 1.090131 10 H 2.184329 3.392964 3.958160 3.469080 2.133646 11 C 4.216204 3.777388 2.487016 1.345200 2.444200 12 C 3.671803 2.442237 1.343547 2.484839 3.773299 13 H 4.598029 3.454680 2.144010 2.772267 4.211515 14 H 4.873888 4.658924 3.486191 2.137082 2.703922 15 S 5.296225 4.846133 3.768257 3.252614 3.951583 16 O 5.431185 4.666131 3.549636 3.569924 4.592686 17 O 5.153625 5.046582 4.277370 3.601548 3.761438 18 H 4.911909 4.211509 2.770648 2.141682 3.453477 19 H 4.042289 2.704294 2.137827 3.486180 4.657810 6 7 8 9 10 6 C 0.000000 7 H 2.184333 0.000000 8 H 3.441717 2.495213 0.000000 9 H 2.130160 4.306098 5.013254 0.000000 10 H 1.089363 2.458786 4.306210 2.492632 0.000000 11 C 3.674693 5.301332 4.652561 2.644355 4.573952 12 C 4.209579 4.571226 2.641585 4.649418 5.294746 13 H 4.909424 5.559107 3.723784 4.912542 5.990334 14 H 4.043009 5.930563 5.606024 2.446597 4.765366 15 S 4.885323 6.259587 5.546903 4.084228 5.652271 16 O 5.386426 6.367587 5.125205 4.990647 6.288795 17 O 4.536423 6.009558 5.842462 3.728490 5.080445 18 H 4.597125 5.993151 4.911381 3.724787 5.558685 19 H 4.870242 4.764850 2.444992 5.605483 5.927113 11 12 13 14 15 11 C 0.000000 12 C 2.945304 0.000000 13 H 2.710605 1.082220 0.000000 14 H 1.079613 4.024096 3.731370 0.000000 15 S 2.945148 3.852796 3.508992 3.235688 0.000000 16 O 3.359311 3.169477 2.723043 3.974980 1.408729 17 O 3.591095 4.714211 4.617504 3.673109 1.407217 18 H 1.080500 2.709578 2.113471 1.801869 3.074754 19 H 4.024755 1.080617 1.800825 5.103917 4.665733 16 17 18 19 16 O 0.000000 17 O 2.629676 0.000000 18 H 3.121953 4.067382 0.000000 19 H 3.771082 5.514335 3.729329 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5115557 0.6676342 0.5774060 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9382612780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\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) = -0.129782867507E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.30D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-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 -0.000146779 -0.000031717 0.000138268 2 6 -0.000155228 0.000017110 0.000140842 3 6 -0.000086031 0.000059234 -0.000030306 4 6 -0.000038149 0.000027726 -0.000042700 5 6 0.000004460 0.000014026 -0.000098054 6 6 -0.000032124 0.000023023 -0.000002746 7 1 -0.000000574 -0.000009539 0.000032070 8 1 -0.000008970 -0.000020988 0.000029392 9 1 0.000000164 0.000024378 -0.000023321 10 1 0.000000654 0.000006460 -0.000002920 11 6 -0.000060956 0.000062342 -0.000013766 12 6 -0.000050518 -0.000010390 -0.000144617 13 1 -0.000025518 -0.000002404 -0.000038140 14 1 -0.000002471 0.000007365 -0.000002059 15 16 0.000278184 -0.000117815 0.000000981 16 8 0.000248442 -0.000104966 0.000142969 17 8 0.000091726 0.000055683 -0.000077655 18 1 -0.000012127 0.000002913 -0.000000107 19 1 -0.000004188 -0.000002441 -0.000008132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278184 RMS 0.000078656 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 = 0.058089024 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 = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 9.29755 # 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 -3.004729 0.121061 -0.667877 2 6 0 -2.309204 1.215394 -0.303699 3 6 0 -1.059481 1.125244 0.470464 4 6 0 -0.662130 -0.221384 0.960803 5 6 0 -1.446442 -1.368983 0.473501 6 6 0 -2.546443 -1.210177 -0.287460 7 1 0 -3.920509 0.186788 -1.252810 8 1 0 -2.635907 2.217927 -0.580985 9 1 0 -1.092204 -2.358225 0.763773 10 1 0 -3.127780 -2.059706 -0.643873 11 6 0 0.362515 -0.412931 1.810947 12 6 0 -0.316801 2.223890 0.685822 13 1 0 0.631614 2.218017 1.207212 14 1 0 0.648414 -1.384932 2.183751 15 16 0 2.279980 -0.402988 -0.433348 16 8 0 2.376085 1.001699 -0.477148 17 8 0 1.882070 -1.452943 -1.281457 18 1 0 0.948012 0.391179 2.232940 19 1 0 -0.592035 3.206603 0.330559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346828 0.000000 3 C 2.467427 1.472842 0.000000 4 C 2.873611 2.525104 1.487187 0.000000 5 C 2.439515 2.833267 2.524067 1.472953 0.000000 6 C 1.458403 2.437200 2.870487 2.467085 1.346953 7 H 1.088631 2.134279 3.469273 3.960268 3.394345 8 H 2.130828 1.090272 2.187377 3.496161 3.923351 9 H 3.442998 3.923179 3.495949 2.188579 1.090111 10 H 2.184368 3.392944 3.957716 3.468983 2.133664 11 C 4.215216 3.776407 2.486955 1.345114 2.444406 12 C 3.671423 2.442516 1.343494 2.484800 3.772254 13 H 4.597410 3.454926 2.144004 2.772214 4.209895 14 H 4.872910 4.657962 3.486150 2.137048 2.704372 15 S 5.315805 4.867913 3.782111 3.260773 3.954963 16 O 5.455737 4.693366 3.565998 3.576924 4.597344 17 O 5.170568 5.063872 4.285906 3.607965 3.763763 18 H 4.910384 4.209908 2.770415 2.141524 3.453579 19 H 4.042096 2.704785 2.137787 3.486146 4.656868 6 7 8 9 10 6 C 0.000000 7 H 2.184369 0.000000 8 H 3.441810 2.495411 0.000000 9 H 2.130238 4.306159 5.013238 0.000000 10 H 1.089349 2.458854 4.306279 2.492819 0.000000 11 C 3.674364 5.300053 4.651159 2.645175 4.573857 12 C 4.208491 4.571081 2.642553 4.647914 5.293287 13 H 4.907811 5.558725 3.724828 4.910212 5.988195 14 H 4.042837 5.929192 5.604562 2.448140 4.765545 15 S 4.895630 6.282150 5.572874 4.077705 5.659761 16 O 5.399968 6.396313 5.158493 4.985781 6.300201 17 O 4.545183 6.029880 5.863280 3.721398 5.086577 18 H 4.596518 5.991221 4.909140 3.725609 5.558324 19 H 4.869251 4.764984 2.446590 5.604030 5.925667 11 12 13 14 15 11 C 0.000000 12 C 2.946218 0.000000 13 H 2.712710 1.082301 0.000000 14 H 1.079587 4.024802 3.732982 0.000000 15 S 2.951886 3.859573 3.504028 3.236576 0.000000 16 O 3.360212 3.177717 2.712873 3.970043 1.408652 17 O 3.599115 4.714268 4.607934 3.678885 1.407134 18 H 1.080499 2.711486 2.118859 1.801874 3.084466 19 H 4.025387 1.080597 1.800872 5.104432 4.675592 16 17 18 19 16 O 0.000000 17 O 2.629873 0.000000 18 H 3.123573 4.077283 0.000000 19 H 3.784669 5.516443 3.730604 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158608 0.6642312 0.5743008 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7663919633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\endo IRC.chk" B after Tr= -0.000439 0.000133 -0.000154 Rot= 1.000000 0.000041 -0.000078 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.130188445524E-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 -0.000143964 -0.000030355 0.000140092 2 6 -0.000141236 0.000018017 0.000140737 3 6 -0.000073839 0.000062796 -0.000036455 4 6 -0.000034481 0.000023434 -0.000045518 5 6 -0.000002474 0.000011898 -0.000098582 6 6 -0.000034646 0.000024838 0.000002677 7 1 0.000001777 -0.000009413 0.000033587 8 1 -0.000006697 -0.000020968 0.000029371 9 1 -0.000001241 0.000024294 -0.000023265 10 1 -0.000000419 0.000006198 -0.000002348 11 6 -0.000056661 0.000053734 -0.000018110 12 6 -0.000038671 -0.000026361 -0.000157377 13 1 -0.000028254 -0.000004533 -0.000041140 14 1 -0.000002449 0.000006289 -0.000002250 15 16 0.000264013 -0.000105147 0.000010848 16 8 0.000220715 -0.000095065 0.000149571 17 8 0.000092366 0.000061131 -0.000071663 18 1 -0.000011218 0.000002313 -0.000000672 19 1 -0.000002620 -0.000003101 -0.000009502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264013 RMS 0.000075616 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 = 0.064798588 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 = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 9.56311 # 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 -3.016742 0.121089 -0.657334 2 6 0 -2.322217 1.216308 -0.293900 3 6 0 -1.064944 1.126672 0.468091 4 6 0 -0.664565 -0.219529 0.957177 5 6 0 -1.445284 -1.368294 0.466774 6 6 0 -2.550021 -1.210263 -0.287452 7 1 0 -3.937851 0.186082 -1.233913 8 1 0 -2.654913 2.218969 -0.563358 9 1 0 -1.084713 -2.357415 0.749472 10 1 0 -3.129201 -2.060392 -0.645896 11 6 0 0.358416 -0.409242 1.809598 12 6 0 -0.318259 2.224518 0.673071 13 1 0 0.636158 2.218040 1.183581 14 1 0 0.646218 -1.380832 2.181936 15 16 0 2.287746 -0.406270 -0.432518 16 8 0 2.388618 0.998256 -0.468017 17 8 0 1.887166 -1.450421 -1.286389 18 1 0 0.940673 0.396075 2.233769 19 1 0 -0.595914 3.207001 0.319121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.467244 1.472889 0.000000 4 C 2.873222 2.524804 1.487201 0.000000 5 C 2.439541 2.833338 2.523789 1.472982 0.000000 6 C 1.458472 2.437249 2.870115 2.466901 1.346950 7 H 1.088627 2.134306 3.469167 3.959772 3.394305 8 H 2.130927 1.090240 2.187465 3.495681 3.923369 9 H 3.443083 3.923205 3.495487 2.188658 1.090087 10 H 2.184408 3.392917 3.957209 3.468869 2.133685 11 C 4.214107 3.775303 2.486890 1.345029 2.444645 12 C 3.670994 2.442820 1.343437 2.484756 3.771079 13 H 4.596721 3.455199 2.144006 2.772163 4.208088 14 H 4.871806 4.656877 3.486103 2.137010 2.704869 15 S 5.335376 4.889144 3.794936 3.268373 3.958501 16 O 5.479340 4.719092 3.580486 3.582751 4.601434 17 O 5.187838 5.080884 4.293549 3.613864 3.766371 18 H 4.908688 4.208128 2.770178 2.141365 3.453702 19 H 4.041871 2.705323 2.137744 3.486106 4.655808 6 7 8 9 10 6 C 0.000000 7 H 2.184408 0.000000 8 H 3.441911 2.495637 0.000000 9 H 2.130328 4.306226 5.013217 0.000000 10 H 1.089335 2.458927 4.306355 2.493031 0.000000 11 C 3.673998 5.298611 4.649577 2.646105 4.573754 12 C 4.207266 4.570914 2.643623 4.646224 5.291647 13 H 4.906010 5.558299 3.725983 4.907611 5.985808 14 H 4.042637 5.927641 5.602916 2.449855 4.765735 15 S 4.906265 6.304853 5.598114 4.071554 5.667889 16 O 5.412976 6.424206 5.190032 4.980646 6.311362 17 O 4.554578 6.050761 5.883679 3.714759 5.093745 18 H 4.595848 5.989065 4.906638 3.726531 5.557929 19 H 4.868129 4.765124 2.448357 5.602397 5.924038 11 12 13 14 15 11 C 0.000000 12 C 2.947248 0.000000 13 H 2.715078 1.082393 0.000000 14 H 1.079562 4.025598 3.734795 0.000000 15 S 2.957940 3.864535 3.496645 3.237245 0.000000 16 O 3.360104 3.183234 2.699401 3.964627 1.408591 17 O 3.606420 4.712595 4.596018 3.684301 1.407057 18 H 1.080499 2.713648 2.124895 1.801885 3.093129 19 H 4.026099 1.080576 1.800926 5.105015 4.683608 16 17 18 19 16 O 0.000000 17 O 2.630058 0.000000 18 H 3.123910 4.086185 0.000000 19 H 3.795467 5.516786 3.732061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5207042 0.6609706 0.5713358 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6130761065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\computaional year 3\exercise 3\DA reaction endo\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) = -0.130581994445E-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 -0.000141429 -0.000028380 0.000141825 2 6 -0.000128374 0.000018758 0.000140435 3 6 -0.000062533 0.000066492 -0.000042070 4 6 -0.000031378 0.000019739 -0.000048288 5 6 -0.000009382 0.000009971 -0.000098871 6 6 -0.000037111 0.000026064 0.000008109 7 1 0.000003940 -0.000009148 0.000034895 8 1 -0.000004723 -0.000020597 0.000029163 9 1 -0.000002487 0.000023842 -0.000023067 10 1 -0.000001400 0.000005842 -0.000001750 11 6 -0.000052453 0.000045822 -0.000022466 12 6 -0.000029096 -0.000041455 -0.000168849 13 1 -0.000030865 -0.000006524 -0.000043625 14 1 -0.000002421 0.000005298 -0.000002455 15 16 0.000252029 -0.000093562 0.000019766 16 8 0.000195948 -0.000086338 0.000155750 17 8 0.000093319 0.000066053 -0.000066544 18 1 -0.000010261 0.000001877 -0.000001204 19 1 -0.000001324 -0.000003756 -0.000010756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252029 RMS 0.000073390 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 = 0.000000028 at pt 33 Maximum DWI gradient std dev = 0.070719379 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 9.82868 # 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 -9.82868 2 -0.00761 -9.56311 3 -0.00757 -9.29755 4 -0.00753 -9.03199 5 -0.00748 -8.76643 6 -0.00744 -8.50086 7 -0.00739 -8.23528 8 -0.00733 -7.96968 9 -0.00727 -7.70407 10 -0.00721 -7.43844 11 -0.00714 -7.17280 12 -0.00706 -6.90716 13 -0.00698 -6.64150 14 -0.00689 -6.37584 15 -0.00679 -6.11018 16 -0.00667 -5.84451 17 -0.00655 -5.57885 18 -0.00642 -5.31318 19 -0.00627 -5.04752 20 -0.00611 -4.78185 21 -0.00594 -4.51619 22 -0.00574 -4.25052 23 -0.00553 -3.98486 24 -0.00529 -3.71919 25 -0.00503 -3.45353 26 -0.00474 -3.18786 27 -0.00442 -2.92220 28 -0.00407 -2.65653 29 -0.00369 -2.39086 30 -0.00327 -2.12520 31 -0.00282 -1.85953 32 -0.00235 -1.59387 33 -0.00185 -1.32821 34 -0.00135 -1.06255 35 -0.00087 -0.79689 36 -0.00045 -0.53125 37 -0.00013 -0.26564 38 0.00000 0.00000 39 -0.00017 0.26564 40 -0.00079 0.53120 41 -0.00205 0.79682 42 -0.00413 1.06246 43 -0.00717 1.32812 44 -0.01121 1.59379 45 -0.01615 1.85946 46 -0.02179 2.12514 47 -0.02785 2.39082 48 -0.03405 2.65649 49 -0.04008 2.92215 50 -0.04565 3.18776 51 -0.05048 3.45324 52 -0.05439 3.71836 53 -0.05737 3.98284 54 -0.05960 4.24711 55 -0.06129 4.51155 56 -0.06260 4.77603 57 -0.06368 5.04089 58 -0.06460 5.30613 59 -0.06541 5.57154 60 -0.06612 5.83701 61 -0.06675 6.10250 62 -0.06732 6.36801 63 -0.06782 6.63354 64 -0.06828 6.89909 65 -0.06869 7.16466 66 -0.06906 7.43026 67 -0.06940 7.69588 68 -0.06971 7.96152 69 -0.06999 8.22717 70 -0.07024 8.49284 71 -0.07046 8.75851 72 -0.07067 9.02419 73 -0.07085 9.28988 74 -0.07101 9.55556 75 -0.07115 9.82126 76 -0.07127 10.08695 77 -0.07138 10.35264 78 -0.07147 10.61832 79 -0.07155 10.88400 80 -0.07161 11.14967 81 -0.07167 11.41534 82 -0.07172 11.68101 83 -0.07176 11.94668 84 -0.07180 12.21236 -------------------------------------------------------------------------- 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 -3.016742 0.121089 -0.657334 2 6 0 -2.322217 1.216308 -0.293900 3 6 0 -1.064944 1.126672 0.468091 4 6 0 -0.664565 -0.219529 0.957177 5 6 0 -1.445284 -1.368294 0.466774 6 6 0 -2.550021 -1.210263 -0.287452 7 1 0 -3.937851 0.186082 -1.233913 8 1 0 -2.654913 2.218969 -0.563358 9 1 0 -1.084713 -2.357415 0.749472 10 1 0 -3.129201 -2.060392 -0.645896 11 6 0 0.358416 -0.409242 1.809598 12 6 0 -0.318259 2.224518 0.673071 13 1 0 0.636158 2.218040 1.183581 14 1 0 0.646218 -1.380832 2.181936 15 16 0 2.287746 -0.406270 -0.432518 16 8 0 2.388618 0.998256 -0.468017 17 8 0 1.887166 -1.450421 -1.286389 18 1 0 0.940673 0.396075 2.233769 19 1 0 -0.595914 3.207001 0.319121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.467244 1.472889 0.000000 4 C 2.873222 2.524804 1.487201 0.000000 5 C 2.439541 2.833338 2.523789 1.472982 0.000000 6 C 1.458472 2.437249 2.870115 2.466901 1.346950 7 H 1.088627 2.134306 3.469167 3.959772 3.394305 8 H 2.130927 1.090240 2.187465 3.495681 3.923369 9 H 3.443083 3.923205 3.495487 2.188658 1.090087 10 H 2.184408 3.392917 3.957209 3.468869 2.133685 11 C 4.214107 3.775303 2.486890 1.345029 2.444645 12 C 3.670994 2.442820 1.343437 2.484756 3.771079 13 H 4.596721 3.455199 2.144006 2.772163 4.208088 14 H 4.871806 4.656877 3.486103 2.137010 2.704869 15 S 5.335376 4.889144 3.794936 3.268373 3.958501 16 O 5.479340 4.719092 3.580486 3.582751 4.601434 17 O 5.187838 5.080884 4.293549 3.613864 3.766371 18 H 4.908688 4.208128 2.770178 2.141365 3.453702 19 H 4.041871 2.705323 2.137744 3.486106 4.655808 6 7 8 9 10 6 C 0.000000 7 H 2.184408 0.000000 8 H 3.441911 2.495637 0.000000 9 H 2.130328 4.306226 5.013217 0.000000 10 H 1.089335 2.458927 4.306355 2.493031 0.000000 11 C 3.673998 5.298611 4.649577 2.646105 4.573754 12 C 4.207266 4.570914 2.643623 4.646224 5.291647 13 H 4.906010 5.558299 3.725983 4.907611 5.985808 14 H 4.042637 5.927641 5.602916 2.449855 4.765735 15 S 4.906265 6.304853 5.598114 4.071554 5.667889 16 O 5.412976 6.424206 5.190032 4.980646 6.311362 17 O 4.554578 6.050761 5.883679 3.714759 5.093745 18 H 4.595848 5.989065 4.906638 3.726531 5.557929 19 H 4.868129 4.765124 2.448357 5.602397 5.924038 11 12 13 14 15 11 C 0.000000 12 C 2.947248 0.000000 13 H 2.715078 1.082393 0.000000 14 H 1.079562 4.025598 3.734795 0.000000 15 S 2.957940 3.864535 3.496645 3.237245 0.000000 16 O 3.360104 3.183234 2.699401 3.964627 1.408591 17 O 3.606420 4.712595 4.596018 3.684301 1.407057 18 H 1.080499 2.713648 2.124895 1.801885 3.093129 19 H 4.026099 1.080576 1.800926 5.105015 4.683608 16 17 18 19 16 O 0.000000 17 O 2.630058 0.000000 18 H 3.123910 4.086185 0.000000 19 H 3.795467 5.516786 3.732061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5207042 0.6609706 0.5713358 ********************************************************************** 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 0.22487 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 4.155993 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148144 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.984100 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.901479 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.194934 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.110233 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850885 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 0.843950 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853629 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.428345 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.317290 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834800 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839111 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.855091 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.582266 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.571778 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834479 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.843924 Mulliken charges: 1 1 C -0.155993 2 C -0.148144 3 C 0.015900 4 C 0.098521 5 C -0.194934 6 C -0.110233 7 H 0.149115 8 H 0.150431 9 H 0.156050 10 H 0.146371 11 C -0.428345 12 C -0.317290 13 H 0.165200 14 H 0.160889 15 S 1.144909 16 O -0.582266 17 O -0.571778 18 H 0.165521 19 H 0.156076 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006877 2 C 0.002287 3 C 0.015900 4 C 0.098521 5 C -0.038884 6 C 0.036138 11 C -0.101936 12 C 0.003986 15 S 1.144909 16 O -0.582266 17 O -0.571778 APT charges: 1 1 C -0.155993 2 C -0.148144 3 C 0.015900 4 C 0.098521 5 C -0.194934 6 C -0.110233 7 H 0.149115 8 H 0.150431 9 H 0.156050 10 H 0.146371 11 C -0.428345 12 C -0.317290 13 H 0.165200 14 H 0.160889 15 S 1.144909 16 O -0.582266 17 O -0.571778 18 H 0.165521 19 H 0.156076 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006877 2 C 0.002287 3 C 0.015900 4 C 0.098521 5 C -0.038884 6 C 0.036138 11 C -0.101936 12 C 0.003986 15 S 1.144909 16 O -0.582266 17 O -0.571778 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1278 Y= 0.2631 Z= 1.4872 Tot= 1.5156 N-N= 3.286130761065D+02 E-N=-5.858664189025D+02 KE=-3.419245542969D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.540 17.856 120.057 34.986 10.021 44.914 This type of calculation cannot be archived. DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) Job cpu time: 0 days 0 hours 7 minutes 53.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 15:16:15 2018.