Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1360. 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 30-Nov-2017 ****************************************** %chk=H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_IRC.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.12929 2.02185 0.5246 C -0.76277 0.99853 0.35231 C -0.48965 -0.33521 0.88064 C 0.67835 -0.6205 1.54625 H -2.11016 2.17181 -0.901 H 0.88661 2.04193 1.30067 C -1.93598 1.17362 -0.49827 C -1.42772 -1.40203 0.54119 H 1.24489 0.12959 2.08555 C -2.51557 -1.17106 -0.23122 C -2.77872 0.14898 -0.76676 H -1.21459 -2.39399 0.93844 H -3.21954 -1.96637 -0.47668 H -3.66185 0.27914 -1.38844 O 1.76712 1.13232 -0.44921 H 0.0579 2.94959 -0.0301 H 0.90997 -1.62697 1.87123 S 2.06549 -0.27949 -0.2893 O 1.81732 -1.38207 -1.1587 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 0.129290 2.021847 0.524601 2 6 0 -0.762768 0.998531 0.352314 3 6 0 -0.489645 -0.335205 0.880641 4 6 0 0.678345 -0.620496 1.546245 5 1 0 -2.110158 2.171807 -0.901000 6 1 0 0.886609 2.041925 1.300670 7 6 0 -1.935982 1.173618 -0.498271 8 6 0 -1.427721 -1.402026 0.541191 9 1 0 1.244889 0.129589 2.085551 10 6 0 -2.515566 -1.171056 -0.231221 11 6 0 -2.778720 0.148983 -0.766764 12 1 0 -1.214589 -2.393994 0.938438 13 1 0 -3.219536 -1.966371 -0.476676 14 1 0 -3.661851 0.279139 -1.388444 15 8 0 1.767120 1.132316 -0.449205 16 1 0 0.057901 2.949593 -0.030097 17 1 0 0.909969 -1.626969 1.871226 18 16 0 2.065493 -0.279490 -0.289303 19 8 0 1.817315 -1.382071 -1.158698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368439 0.000000 3 C 2.462832 1.460335 0.000000 4 C 2.885688 2.474576 1.374271 0.000000 5 H 2.658938 2.182391 3.476409 4.643459 0.000000 6 H 1.084536 2.169907 2.778713 2.681821 3.720864 7 C 2.455831 1.459651 2.503964 3.772744 1.090371 8 C 3.761312 2.498101 1.460589 2.460983 3.913811 9 H 2.694766 2.791032 2.162510 1.083721 4.934215 10 C 4.214399 2.849548 2.457487 3.696427 3.433321 11 C 3.692122 2.457261 2.861511 4.230060 2.134669 12 H 4.634320 3.472306 2.183460 2.664193 5.003210 13 H 5.303119 3.938728 3.457646 4.593154 4.305263 14 H 4.590155 3.457231 3.948298 5.315924 2.495505 15 O 2.102867 2.657191 3.002515 2.870471 4.039548 16 H 1.083282 2.150902 3.452412 3.951625 2.462499 17 H 3.966953 3.463870 2.146819 1.082705 5.589016 18 S 3.115682 3.169238 2.810801 2.325876 4.880481 19 O 4.155669 3.821943 3.252214 3.032155 5.302971 6 7 8 9 10 6 H 0.000000 7 C 3.457913 0.000000 8 C 4.218262 2.823606 0.000000 9 H 2.097959 4.228956 3.445829 0.000000 10 C 4.923894 2.429965 1.354021 4.604360 0.000000 11 C 4.614342 1.353578 2.437534 4.932089 1.448640 12 H 4.921750 3.913106 1.089601 3.705856 2.134531 13 H 6.007148 3.392272 2.136619 5.557800 1.090114 14 H 5.570210 2.138019 3.397226 6.013909 2.180871 15 O 2.159803 3.703657 4.196520 2.775459 4.867693 16 H 1.811507 2.710875 4.633576 3.719856 4.862400 17 H 3.713067 4.642978 2.698960 1.801000 4.045050 18 S 3.050697 4.262276 3.761961 2.545716 4.667372 19 O 4.317227 4.588567 3.663370 3.624630 4.436057 11 12 13 14 15 11 C 0.000000 12 H 3.438161 0.000000 13 H 2.180182 2.491028 0.000000 14 H 1.087818 4.306868 2.463591 0.000000 15 O 4.661807 4.821929 5.871061 5.575285 0.000000 16 H 4.053704 5.577743 5.925177 4.776294 2.529738 17 H 4.870259 2.443802 4.762421 5.929607 3.705774 18 S 4.886508 4.091138 5.550874 5.858553 1.451823 19 O 4.860172 3.822880 5.116291 5.730066 2.613052 16 17 18 19 16 H 0.000000 17 H 5.028516 0.000000 18 S 3.811114 2.796215 0.000000 19 O 4.809635 3.172332 1.425877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575771 0.8107548 0.6888628 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0631629394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824675755E-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=8.80D-06 Max=9.08D-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 -- -1.16688 -1.09743 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29400 Alpha virt. eigenvalues -- 0.30005 0.30519 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.101483 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.141914 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808450 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.529623 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856482 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848868 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.079275 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.243017 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.826676 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.058299 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.209055 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838214 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857453 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846398 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645436 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852581 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826406 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808465 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.621904 Mulliken charges: 1 1 C -0.101483 2 C -0.141914 3 C 0.191550 4 C -0.529623 5 H 0.143518 6 H 0.151132 7 C -0.079275 8 C -0.243017 9 H 0.173324 10 C -0.058299 11 C -0.209055 12 H 0.161786 13 H 0.142547 14 H 0.153602 15 O -0.645436 16 H 0.147419 17 H 0.173594 18 S 1.191535 19 O -0.621904 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.197068 2 C -0.141914 3 C 0.191550 4 C -0.182705 7 C 0.064242 8 C -0.081231 10 C 0.084249 11 C -0.055452 15 O -0.645436 18 S 1.191535 19 O -0.621904 APT charges: 1 1 C -0.101483 2 C -0.141914 3 C 0.191550 4 C -0.529623 5 H 0.143518 6 H 0.151132 7 C -0.079275 8 C -0.243017 9 H 0.173324 10 C -0.058299 11 C -0.209055 12 H 0.161786 13 H 0.142547 14 H 0.153602 15 O -0.645436 16 H 0.147419 17 H 0.173594 18 S 1.191535 19 O -0.621904 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.197068 2 C -0.141914 3 C 0.191550 4 C -0.182705 7 C 0.064242 8 C -0.081231 10 C 0.084249 11 C -0.055452 15 O -0.645436 18 S 1.191535 19 O -0.621904 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4339 Y= 1.3979 Z= 2.4962 Tot= 2.8937 N-N= 3.410631629394D+02 E-N=-6.107063540981D+02 KE=-3.438856023433D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.483 5.267 124.269 19.022 1.580 50.906 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007403 0.000014789 -0.000002951 2 6 -0.000012657 -0.000014745 0.000008675 3 6 -0.000017982 0.000003804 -0.000017199 4 6 0.000013711 -0.000004737 0.000006486 5 1 0.000000201 0.000000215 -0.000000059 6 1 0.000001887 0.000001773 0.000002429 7 6 0.000004971 0.000002392 0.000001268 8 6 0.000005841 0.000001426 0.000001918 9 1 0.000001753 0.000001968 -0.000000364 10 6 -0.000003022 0.000002630 -0.000005819 11 6 -0.000002158 -0.000005679 0.000001067 12 1 -0.000002356 0.000001296 0.000003708 13 1 -0.000000183 0.000000445 0.000000285 14 1 0.000000312 -0.000000356 -0.000000464 15 8 -0.000003778 0.000014619 0.000005733 16 1 0.000000079 -0.000002141 -0.000002371 17 1 0.000002457 -0.000001724 -0.000002567 18 16 0.000005078 -0.000014289 -0.000002530 19 8 -0.000001557 -0.000001686 0.000002756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017982 RMS 0.000006432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2658 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104716 2.022244 0.532868 2 6 0 -0.802577 1.003893 0.369937 3 6 0 -0.531066 -0.325722 0.897280 4 6 0 0.648370 -0.611587 1.552446 5 1 0 -2.149012 2.180917 -0.879888 6 1 0 0.842533 2.051334 1.328305 7 6 0 -1.974799 1.182646 -0.477544 8 6 0 -1.468549 -1.391674 0.562051 9 1 0 1.201748 0.136702 2.108543 10 6 0 -2.557557 -1.160477 -0.210963 11 6 0 -2.820013 0.158108 -0.745725 12 1 0 -1.256115 -2.383664 0.959402 13 1 0 -3.261255 -1.956415 -0.455404 14 1 0 -3.703444 0.290366 -1.366417 15 8 0 1.709753 1.146793 -0.421528 16 1 0 0.039611 2.945274 -0.031178 17 1 0 0.876577 -1.618853 1.878157 18 16 0 2.019357 -0.269466 -0.262503 19 8 0 1.773978 -1.370134 -1.137760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373596 0.000000 3 C 2.459666 1.455914 0.000000 4 C 2.876137 2.472519 1.379141 0.000000 5 H 2.664648 2.181819 3.472652 4.641085 0.000000 6 H 1.085329 2.173013 2.779019 2.679382 3.720517 7 C 2.459723 1.457491 2.499936 3.771093 1.090310 8 C 3.759103 2.493826 1.458598 2.463892 3.912240 9 H 2.691004 2.791432 2.164172 1.084163 4.933268 10 C 4.215530 2.846384 2.455949 3.699845 3.432096 11 C 3.696464 2.455627 2.858817 4.231276 2.135415 12 H 4.630963 3.468243 2.182815 2.668149 5.001565 13 H 5.304353 3.935697 3.455842 4.596214 4.305204 14 H 4.594428 3.455297 3.945614 5.317101 2.495425 15 O 2.062384 2.637923 2.988114 2.848686 4.021141 16 H 1.083684 2.153865 3.447771 3.940776 2.468729 17 H 3.957671 3.460214 2.148433 1.082936 5.585629 18 S 3.090372 3.159863 2.802306 2.300151 4.874510 19 O 4.133480 3.814156 3.247369 3.013236 5.297765 6 7 8 9 10 6 H 0.000000 7 C 3.457320 0.000000 8 C 4.216936 2.822086 0.000000 9 H 2.098481 4.227564 3.443553 0.000000 10 C 4.923990 2.429177 1.355338 4.603820 0.000000 11 C 4.615208 1.354986 2.436915 4.931721 1.446900 12 H 4.920327 3.911508 1.089523 3.703223 2.135344 13 H 6.007057 3.392515 2.137274 5.556380 1.090164 14 H 5.570317 2.138801 3.397499 6.013308 2.180155 15 O 2.152250 3.685152 4.184836 2.771212 4.855694 16 H 1.814389 2.713660 4.629858 3.717129 4.861564 17 H 3.711302 4.639835 2.698771 1.800219 4.045714 18 S 3.049868 4.255368 3.755627 2.540732 4.663121 19 O 4.319202 4.583219 3.661120 3.624429 4.434535 11 12 13 14 15 11 C 0.000000 12 H 3.437127 0.000000 13 H 2.179492 2.490944 0.000000 14 H 1.087750 4.306889 2.464447 0.000000 15 O 4.647729 4.813260 5.860202 5.561383 0.000000 16 H 4.056640 5.572947 5.924714 4.779316 2.485212 17 H 4.868996 2.444877 4.762468 5.928657 3.692090 18 S 4.882195 4.085536 5.546879 5.855125 1.458402 19 O 4.857362 3.821883 5.114968 5.728149 2.617640 16 17 18 19 16 H 0.000000 17 H 5.017702 0.000000 18 S 3.782521 2.776547 0.000000 19 O 4.780722 3.156412 1.427500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663916 0.8141187 0.6909658 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4289120004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_IRC.chk" B after Tr= -0.078137 0.017438 0.037564 Rot= 1.000000 0.000027 -0.000017 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558023713097E-02 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-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=5.96D-09 Max=4.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002415167 -0.000855375 -0.001284857 2 6 -0.000171863 -0.000787806 -0.000277292 3 6 -0.000369400 0.000151090 -0.000580701 4 6 0.001613046 0.000008712 -0.001411748 5 1 0.000023189 -0.000003541 0.000007175 6 1 -0.000185734 0.000065645 0.000009252 7 6 0.000412821 0.000045858 0.000200465 8 6 0.000206780 0.000174149 0.000191864 9 1 -0.000095378 -0.000087258 0.000042902 10 6 -0.000150569 0.000238481 -0.000067507 11 6 -0.000028305 -0.000196166 0.000127323 12 1 -0.000000378 0.000009553 0.000008724 13 1 0.000001433 0.000005989 0.000007911 14 1 0.000003599 0.000014074 0.000013325 15 8 -0.002415809 0.001290596 0.001143618 16 1 0.000157134 -0.000122184 -0.000121718 17 1 0.000043117 -0.000010223 -0.000075455 18 16 -0.001195992 -0.000241179 0.001939179 19 8 -0.000262857 0.000299587 0.000127539 ------------------------------------------------------------------- Cartesian Forces: Max 0.002415809 RMS 0.000711446 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 = 0.000003068 at pt 43 Maximum DWI gradient std dev = 0.071794433 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.26569 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122691 2.013126 0.521117 2 6 0 -0.801788 0.999485 0.367806 3 6 0 -0.531903 -0.325139 0.893721 4 6 0 0.660100 -0.611382 1.539016 5 1 0 -2.146775 2.180623 -0.878541 6 1 0 0.837478 2.053407 1.337620 7 6 0 -1.972321 1.182451 -0.476271 8 6 0 -1.467812 -1.390382 0.563109 9 1 0 1.198006 0.134484 2.113740 10 6 0 -2.558211 -1.159119 -0.211026 11 6 0 -2.819966 0.157473 -0.744757 12 1 0 -1.255976 -2.382485 0.960235 13 1 0 -3.261101 -1.956098 -0.454629 14 1 0 -3.703259 0.292015 -1.365034 15 8 0 1.694125 1.153428 -0.413619 16 1 0 0.060325 2.932561 -0.049849 17 1 0 0.882799 -1.619269 1.867470 18 16 0 2.015281 -0.269301 -0.256125 19 8 0 1.772235 -1.368252 -1.137022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380447 0.000000 3 C 2.456586 1.450536 0.000000 4 C 2.865828 2.470575 1.385356 0.000000 5 H 2.671624 2.181160 3.468078 4.638795 0.000000 6 H 1.085919 2.176805 2.780240 2.678269 3.719317 7 C 2.464524 1.454679 2.494896 3.769464 1.090231 8 C 3.757038 2.488613 1.456012 2.467234 3.910425 9 H 2.687387 2.792075 2.166168 1.084420 4.932341 10 C 4.217394 2.842472 2.453959 3.704078 3.430559 11 C 3.702042 2.453534 2.855304 4.232921 2.136403 12 H 4.627629 3.463378 2.182059 2.672666 4.999657 13 H 5.306304 3.931932 3.453490 4.599858 4.305099 14 H 4.599748 3.452794 3.942125 5.318697 2.495227 15 O 2.020449 2.619905 2.974978 2.827816 4.002973 16 H 1.084091 2.157419 3.442916 3.929855 2.474557 17 H 3.947750 3.456110 2.150428 1.083196 5.581942 18 S 3.065204 3.151981 2.795248 2.275097 4.869522 19 O 4.111464 3.807398 3.243617 2.995142 5.293389 6 7 8 9 10 6 H 0.000000 7 C 3.455971 0.000000 8 C 4.215911 2.820338 0.000000 9 H 2.101097 4.225797 3.440386 0.000000 10 C 4.924361 2.428286 1.357107 4.602946 0.000000 11 C 4.616033 1.356896 2.436122 4.931089 1.444576 12 H 4.919564 3.909663 1.089427 3.699694 2.136420 13 H 6.007215 3.392920 2.138156 5.554339 1.090216 14 H 5.570021 2.139842 3.397855 6.012411 2.179142 15 O 2.147240 3.667096 4.174064 2.769823 4.844716 16 H 1.817126 2.715948 4.625879 3.715464 4.860511 17 H 3.710976 4.636212 2.697984 1.798792 4.046287 18 S 3.053230 4.249355 3.749654 2.539142 4.659468 19 O 4.324971 4.578687 3.659076 3.627038 4.433280 11 12 13 14 15 11 C 0.000000 12 H 3.435761 0.000000 13 H 2.178522 2.490817 0.000000 14 H 1.087681 4.306857 2.465431 0.000000 15 O 4.634501 4.805544 5.850221 5.547880 0.000000 16 H 4.059568 5.568002 5.924079 4.781920 2.442733 17 H 4.867342 2.445391 4.762090 5.927395 3.680960 18 S 4.878577 4.079976 5.543004 5.852047 1.467005 19 O 4.854897 3.820631 5.113286 5.726212 2.624554 16 17 18 19 16 H 0.000000 17 H 5.007169 0.000000 18 S 3.757170 2.759454 0.000000 19 O 4.754953 3.143419 1.429246 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6746362 0.8172253 0.6928539 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7616876501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_IRC.chk" B after Tr= 0.000219 -0.000117 -0.000109 Rot= 1.000000 0.000021 -0.000001 0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.620514554612E-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=8.10D-05 Max=9.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-09 Max=5.64D-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 0.005657380 -0.002422651 -0.003256228 2 6 -0.000144433 -0.001576104 -0.000674803 3 6 -0.000607419 0.000240464 -0.001199269 4 6 0.003646547 0.000087967 -0.003622052 5 1 0.000051683 -0.000007627 0.000027498 6 1 -0.000306885 0.000101761 0.000106403 7 6 0.000833503 0.000042616 0.000469150 8 6 0.000357563 0.000409541 0.000399580 9 1 -0.000170693 -0.000135211 0.000109583 10 6 -0.000292744 0.000485342 -0.000111723 11 6 -0.000043793 -0.000359180 0.000290585 12 1 0.000005436 0.000023949 0.000014153 13 1 0.000006942 0.000008668 0.000014736 14 1 0.000005924 0.000036235 0.000029306 15 8 -0.005983704 0.003003711 0.002962379 16 1 0.000436449 -0.000273330 -0.000374722 17 1 0.000121487 -0.000008464 -0.000214144 18 16 -0.002927330 -0.000326070 0.004747882 19 8 -0.000645914 0.000668383 0.000281686 ------------------------------------------------------------------- Cartesian Forces: Max 0.005983704 RMS 0.001717103 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 = 0.000004401 at pt 68 Maximum DWI gradient std dev = 0.039598342 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 0.53131 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141309 2.004071 0.509420 2 6 0 -0.801573 0.994767 0.365655 3 6 0 -0.533341 -0.324432 0.890008 4 6 0 0.671905 -0.610981 1.526066 5 1 0 -2.144725 2.180277 -0.877247 6 1 0 0.830734 2.056779 1.347550 7 6 0 -1.969891 1.182366 -0.474743 8 6 0 -1.466971 -1.389006 0.564277 9 1 0 1.193040 0.131994 2.120103 10 6 0 -2.559011 -1.157660 -0.211265 11 6 0 -2.820033 0.156541 -0.743793 12 1 0 -1.255679 -2.381363 0.960772 13 1 0 -3.260765 -1.955936 -0.454112 14 1 0 -3.702965 0.293525 -1.363945 15 8 0 1.678629 1.161073 -0.405768 16 1 0 0.079039 2.920978 -0.066569 17 1 0 0.887806 -1.619389 1.858383 18 16 0 2.011544 -0.269535 -0.249994 19 8 0 1.770545 -1.366763 -1.136421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388665 0.000000 3 C 2.453962 1.444708 0.000000 4 C 2.855451 2.469032 1.392586 0.000000 5 H 2.679523 2.180434 3.463137 4.636856 0.000000 6 H 1.086530 2.180920 2.782123 2.678439 3.717301 7 C 2.470009 1.451354 2.489309 3.768078 1.090139 8 C 3.755336 2.482857 1.452957 2.470860 3.908596 9 H 2.684234 2.793018 2.168375 1.084654 4.931556 10 C 4.219913 2.838022 2.451614 3.708907 3.428847 11 C 3.708565 2.451056 2.851245 4.234970 2.137606 12 H 4.624644 3.458126 2.181226 2.677571 4.997728 13 H 5.308876 3.927632 3.450697 4.603901 4.304980 14 H 4.605856 3.449831 3.938108 5.320694 2.494959 15 O 1.977769 2.602720 2.962866 2.808140 3.984859 16 H 1.084600 2.161615 3.438420 3.919529 2.480113 17 H 3.937819 3.451963 2.152747 1.083482 5.578295 18 S 3.040358 3.145014 2.789096 2.250691 4.865141 19 O 4.089710 3.801164 3.240487 2.977760 5.289423 6 7 8 9 10 6 H 0.000000 7 C 3.453817 0.000000 8 C 4.215020 2.818589 0.000000 9 H 2.105445 4.223818 3.436523 0.000000 10 C 4.924722 2.427386 1.359241 4.601779 0.000000 11 C 4.616569 1.359207 2.435269 4.930239 1.441819 12 H 4.919331 3.907809 1.089324 3.695570 2.137708 13 H 6.007348 3.393482 2.139211 5.551794 1.090265 14 H 5.569174 2.141089 3.398326 6.011285 2.177899 15 O 2.143674 3.649234 4.163976 2.770348 4.834455 16 H 1.819785 2.717994 4.622128 3.714965 4.859581 17 H 3.711929 4.632465 2.696805 1.796944 4.046873 18 S 3.059117 4.243861 3.743838 2.539397 4.656205 19 O 4.332897 4.574575 3.657100 3.631079 4.432234 11 12 13 14 15 11 C 0.000000 12 H 3.434196 0.000000 13 H 2.177319 2.490634 0.000000 14 H 1.087623 4.306803 2.466458 0.000000 15 O 4.621829 4.798589 5.840865 5.534646 0.000000 16 H 4.062679 5.563427 5.923578 4.784375 2.402292 17 H 4.865522 2.445574 4.761464 5.926028 3.671886 18 S 4.875399 4.074373 5.539211 5.849234 1.477071 19 O 4.852630 3.819118 5.111434 5.724302 2.632918 16 17 18 19 16 H 0.000000 17 H 4.997446 0.000000 18 S 3.734648 2.744111 0.000000 19 O 4.731859 3.132395 1.430993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823518 0.8201532 0.6945835 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0689899506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_IRC.chk" B after Tr= 0.000157 -0.000094 -0.000061 Rot= 1.000000 0.000016 0.000009 0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746665616191E-02 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.75D-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=6.02D-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=4.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.56D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010225687 -0.004576893 -0.005972252 2 6 -0.000248768 -0.002680903 -0.001197351 3 6 -0.001081821 0.000371193 -0.002073943 4 6 0.006375761 0.000263854 -0.006507898 5 1 0.000087089 -0.000015607 0.000053538 6 1 -0.000487853 0.000189571 0.000278952 7 6 0.001370470 0.000057938 0.000917391 8 6 0.000575410 0.000760708 0.000708790 9 1 -0.000292932 -0.000189666 0.000242978 10 6 -0.000529547 0.000842238 -0.000224887 11 6 -0.000095533 -0.000665561 0.000509642 12 1 0.000013671 0.000045216 0.000019832 13 1 0.000019434 0.000007981 0.000017435 14 1 0.000014234 0.000062201 0.000040011 15 8 -0.010795562 0.005811983 0.005441908 16 1 0.000759878 -0.000468527 -0.000662034 17 1 0.000196874 -0.000001948 -0.000364445 18 16 -0.004948638 -0.000777267 0.008351165 19 8 -0.001157852 0.000963490 0.000421168 ------------------------------------------------------------------- Cartesian Forces: Max 0.010795562 RMS 0.003088209 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 = 0.000004739 at pt 68 Maximum DWI gradient std dev = 0.017391106 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 0.79698 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.160453 1.995116 0.497783 2 6 0 -0.801872 0.989869 0.363457 3 6 0 -0.535279 -0.323729 0.886188 4 6 0 0.683698 -0.610450 1.513616 5 1 0 -2.142840 2.179900 -0.876021 6 1 0 0.822575 2.061260 1.357585 7 6 0 -1.967498 1.182401 -0.472990 8 6 0 -1.466040 -1.387572 0.565558 9 1 0 1.187201 0.129267 2.127115 10 6 0 -2.559956 -1.156117 -0.211661 11 6 0 -2.820194 0.155338 -0.742836 12 1 0 -1.255337 -2.380304 0.961142 13 1 0 -3.260288 -1.955905 -0.453809 14 1 0 -3.702557 0.294912 -1.363152 15 8 0 1.663264 1.169609 -0.397961 16 1 0 0.095942 2.910469 -0.081564 17 1 0 0.891942 -1.619322 1.850477 18 16 0 2.008135 -0.270124 -0.244104 19 8 0 1.768891 -1.365597 -1.135914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398083 0.000000 3 C 2.451927 1.438701 0.000000 4 C 2.845114 2.467955 1.400635 0.000000 5 H 2.688242 2.179605 3.458005 4.635271 0.000000 6 H 1.087216 2.185177 2.784629 2.679863 3.714399 7 C 2.476103 1.447549 2.483354 3.766930 1.090038 8 C 3.754019 2.476730 1.449442 2.474694 3.906798 9 H 2.681478 2.794196 2.170723 1.084931 4.930831 10 C 4.223057 2.833175 2.448971 3.714247 3.427006 11 C 3.715936 2.448255 2.846764 4.237366 2.139019 12 H 4.622063 3.452669 2.180275 2.682810 4.995827 13 H 5.312021 3.922922 3.447501 4.608258 4.304862 14 H 4.612659 3.446465 3.933687 5.323035 2.494633 15 O 1.934492 2.586302 2.951727 2.789675 3.966820 16 H 1.085207 2.166291 3.434388 3.909850 2.485365 17 H 3.927979 3.447914 2.155312 1.083819 5.574745 18 S 3.015898 3.138926 2.783772 2.227001 4.861330 19 O 4.068222 3.795413 3.237837 2.961064 5.285805 6 7 8 9 10 6 H 0.000000 7 C 3.450783 0.000000 8 C 4.214204 2.816879 0.000000 9 H 2.111333 4.221583 3.432047 0.000000 10 C 4.924994 2.426513 1.361724 4.600355 0.000000 11 C 4.616717 1.361898 2.434379 4.929149 1.438674 12 H 4.919591 3.905992 1.089219 3.690992 2.139190 13 H 6.007373 3.394207 2.140429 5.548807 1.090303 14 H 5.567694 2.142535 3.398924 6.009919 2.176454 15 O 2.140967 3.631560 4.154526 2.772176 4.824862 16 H 1.822169 2.719783 4.618627 3.715400 4.858790 17 H 3.714086 4.628666 2.695330 1.794789 4.047539 18 S 3.066971 4.238853 3.738199 2.540891 4.653331 19 O 4.342395 4.570817 3.655170 3.635978 4.431370 11 12 13 14 15 11 C 0.000000 12 H 3.432462 0.000000 13 H 2.175905 2.490388 0.000000 14 H 1.087583 4.306740 2.467525 0.000000 15 O 4.609673 4.792418 5.832094 5.521659 0.000000 16 H 4.065941 5.559268 5.923212 4.786669 2.363726 17 H 4.863604 2.445570 4.760676 5.924619 3.664498 18 S 4.872629 4.068873 5.535532 5.846668 1.488435 19 O 4.850511 3.817490 5.109440 5.722382 2.642536 16 17 18 19 16 H 0.000000 17 H 4.988527 0.000000 18 S 3.714711 2.730108 0.000000 19 O 4.711173 3.122811 1.432698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6895496 0.8229123 0.6961582 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3536489720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.955391071551E-02 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-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=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.69D-09 Max=9.93D-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 0.016057979 -0.007236760 -0.009345790 2 6 -0.000521807 -0.004034480 -0.001890766 3 6 -0.001802913 0.000461240 -0.003169124 4 6 0.009695917 0.000506026 -0.009888243 5 1 0.000126936 -0.000026938 0.000081146 6 1 -0.000750607 0.000340301 0.000497502 7 6 0.002009366 0.000126668 0.001546867 8 6 0.000865225 0.001202470 0.001133079 9 1 -0.000465057 -0.000262270 0.000429635 10 6 -0.000879090 0.001314163 -0.000410556 11 6 -0.000188540 -0.001137422 0.000784764 12 1 0.000024062 0.000068398 0.000021083 13 1 0.000039279 0.000002936 0.000014801 14 1 0.000029287 0.000091075 0.000043313 15 8 -0.016711155 0.009825779 0.008471819 16 1 0.001091769 -0.000677194 -0.000950570 17 1 0.000263320 0.000007577 -0.000514091 18 16 -0.007095834 -0.001736220 0.012604166 19 8 -0.001788137 0.001164653 0.000540964 ------------------------------------------------------------------- Cartesian Forces: Max 0.016711155 RMS 0.004788088 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 = 0.000003859 at pt 69 Maximum DWI gradient std dev = 0.009315901 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 1.06267 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179997 1.986210 0.486186 2 6 0 -0.802529 0.984970 0.361155 3 6 0 -0.537536 -0.323172 0.882334 4 6 0 0.695373 -0.609848 1.501626 5 1 0 -2.141086 2.179511 -0.874882 6 1 0 0.813265 2.066617 1.367256 7 6 0 -1.965143 1.182557 -0.471061 8 6 0 -1.465041 -1.386115 0.566936 9 1 0 1.180828 0.126314 2.134318 10 6 0 -2.561031 -1.154514 -0.212171 11 6 0 -2.820431 0.153925 -0.741877 12 1 0 -1.254998 -2.379332 0.961379 13 1 0 -3.259701 -1.955975 -0.453669 14 1 0 -3.702049 0.296208 -1.362612 15 8 0 1.647991 1.178914 -0.390204 16 1 0 0.111272 2.900913 -0.095038 17 1 0 0.895500 -1.619171 1.843368 18 16 0 2.005004 -0.271008 -0.238399 19 8 0 1.767251 -1.364671 -1.135474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408357 0.000000 3 C 2.450516 1.432859 0.000000 4 C 2.834827 2.467353 1.409174 0.000000 5 H 2.697646 2.178635 3.452913 4.633985 0.000000 6 H 1.088016 2.189290 2.787634 2.682428 3.710541 7 C 2.482701 1.443362 2.477289 3.765974 1.089929 8 C 3.753032 2.470488 1.445542 2.478635 3.905069 9 H 2.679032 2.795550 2.173080 1.085311 4.930113 10 C 4.226710 2.828148 2.446140 3.719937 3.425093 11 C 3.723973 2.445249 2.842058 4.239993 2.140608 12 H 4.619845 3.447249 2.179172 2.688287 4.994002 13 H 5.315606 3.918008 3.444000 4.612792 4.304761 14 H 4.620004 3.442816 3.929066 5.325610 2.494257 15 O 1.890712 2.570448 2.941453 2.772395 3.948824 16 H 1.085922 2.171171 3.430879 3.900763 2.490320 17 H 3.918246 3.444098 2.157960 1.084237 5.571330 18 S 2.991773 3.133558 2.779077 2.204004 4.858005 19 O 4.046920 3.790051 3.235478 2.944993 5.282446 6 7 8 9 10 6 H 0.000000 7 C 3.446813 0.000000 8 C 4.213378 2.815247 0.000000 9 H 2.118552 4.219097 3.427062 0.000000 10 C 4.925053 2.425697 1.364492 4.598700 0.000000 11 C 4.616339 1.364897 2.433474 4.927812 1.435231 12 H 4.920255 3.904260 1.089120 3.686095 2.140822 13 H 6.007168 3.395080 2.141770 5.545440 1.090322 14 H 5.565482 2.144136 3.399642 6.008316 2.174863 15 O 2.138562 3.614041 4.145656 2.774783 4.815854 16 H 1.824047 2.721330 4.615364 3.716501 4.858128 17 H 3.717321 4.624883 2.693650 1.792424 4.048303 18 S 3.076176 4.234271 3.732726 2.543013 4.650801 19 O 4.352871 4.567340 3.653269 3.641219 4.430653 11 12 13 14 15 11 C 0.000000 12 H 3.430605 0.000000 13 H 2.174327 2.490066 0.000000 14 H 1.087569 4.306681 2.468638 0.000000 15 O 4.597942 4.786986 5.823830 5.508872 0.000000 16 H 4.069303 5.555510 5.922958 4.788805 2.326781 17 H 4.861636 2.445484 4.759781 5.923212 3.658465 18 S 4.870203 4.063509 5.531959 5.844317 1.500926 19 O 4.848493 3.815799 5.107323 5.720433 2.653201 16 17 18 19 16 H 0.000000 17 H 4.980320 0.000000 18 S 3.697007 2.717038 0.000000 19 O 4.692546 3.114197 1.434353 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962800 0.8255312 0.6975964 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6205873142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126060378001E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-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=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.63D-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=7.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.94D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.98D-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 0.022609777 -0.010198026 -0.013085818 2 6 -0.000880090 -0.005399203 -0.002761894 3 6 -0.002624490 0.000381665 -0.004350915 4 6 0.013225631 0.000759105 -0.013417688 5 1 0.000166968 -0.000038821 0.000106565 6 1 -0.001069223 0.000535262 0.000705111 7 6 0.002684354 0.000265340 0.002293625 8 6 0.001195957 0.001669164 0.001637939 9 1 -0.000656426 -0.000350191 0.000621185 10 6 -0.001318613 0.001847418 -0.000636659 11 6 -0.000314276 -0.001717154 0.001100907 12 1 0.000032052 0.000088400 0.000018440 13 1 0.000063885 -0.000006144 0.000007831 14 1 0.000050105 0.000121329 0.000039337 15 8 -0.023216344 0.014707078 0.011772126 16 1 0.001398564 -0.000872909 -0.001209821 17 1 0.000328803 0.000014943 -0.000665286 18 16 -0.009180022 -0.003116065 0.017168329 19 8 -0.002496612 0.001308808 0.000656687 ------------------------------------------------------------------- Cartesian Forces: Max 0.023216344 RMS 0.006666757 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 = 0.000001567 at pt 71 Maximum DWI gradient std dev = 0.005944332 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.32838 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199805 1.977248 0.474582 2 6 0 -0.803343 0.980256 0.358692 3 6 0 -0.539892 -0.322889 0.878516 4 6 0 0.706834 -0.609223 1.489996 5 1 0 -2.139429 2.179131 -0.873826 6 1 0 0.803113 2.072578 1.376130 7 6 0 -1.962841 1.182822 -0.469010 8 6 0 -1.464012 -1.384671 0.568385 9 1 0 1.174274 0.123166 2.141270 10 6 0 -2.562210 -1.152887 -0.212739 11 6 0 -2.820720 0.152383 -0.740904 12 1 0 -1.254705 -2.378465 0.961522 13 1 0 -3.259034 -1.956122 -0.453643 14 1 0 -3.701461 0.297452 -1.362265 15 8 0 1.632758 1.188847 -0.382484 16 1 0 0.125332 2.892115 -0.107255 17 1 0 0.898796 -1.619021 1.836648 18 16 0 2.002081 -0.272115 -0.232802 19 8 0 1.765603 -1.363891 -1.135070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419060 0.000000 3 C 2.449682 1.427519 0.000000 4 C 2.824531 2.467170 1.417822 0.000000 5 H 2.707578 2.177504 3.448090 4.632903 0.000000 6 H 1.088970 2.192955 2.790975 2.685944 3.705700 7 C 2.489682 1.438943 2.471391 3.765142 1.089812 8 C 3.752278 2.464414 1.441375 2.482591 3.903441 9 H 2.676763 2.796991 2.175288 1.085842 4.929343 10 C 4.230707 2.823197 2.443257 3.725792 3.423174 11 C 3.732440 2.442190 2.837355 4.242711 2.142319 12 H 4.617894 3.442112 2.177898 2.693907 4.992286 13 H 5.319453 3.913135 3.440325 4.617357 4.304694 14 H 4.627699 3.439041 3.924467 5.328275 2.493839 15 O 1.846481 2.554885 2.931872 2.756188 3.930836 16 H 1.086767 2.175948 3.427903 3.892137 2.495019 17 H 3.908576 3.440621 2.160509 1.084762 5.568073 18 S 2.967866 3.128691 2.774749 2.181592 4.855062 19 O 4.025657 3.784948 3.233191 2.929418 5.279255 6 7 8 9 10 6 H 0.000000 7 C 3.441905 0.000000 8 C 4.212467 2.813724 0.000000 9 H 2.126830 4.216387 3.421709 0.000000 10 C 4.924787 2.424964 1.367450 4.596845 0.000000 11 C 4.615317 1.368096 2.432578 4.926232 1.431613 12 H 4.921209 3.902645 1.089032 3.681019 2.142545 13 H 6.006625 3.396075 2.143177 5.541772 1.090315 14 H 5.562470 2.145830 3.400460 6.006491 2.173197 15 O 2.135887 3.596645 4.137285 2.777629 4.807315 16 H 1.825229 2.722686 4.612311 3.717960 4.857576 17 H 3.721443 4.621185 2.691890 1.789944 4.049176 18 S 3.086061 4.230041 3.727396 2.545139 4.648539 19 O 4.363695 4.564064 3.651384 3.646288 4.430032 11 12 13 14 15 11 C 0.000000 12 H 3.428681 0.000000 13 H 2.172656 2.489659 0.000000 14 H 1.087584 4.306638 2.469804 0.000000 15 O 4.586522 4.782207 5.815972 5.496221 0.000000 16 H 4.072698 5.552099 5.922781 4.790790 2.291115 17 H 4.859676 2.445438 4.758847 5.921848 3.653405 18 S 4.868036 4.058297 5.528471 5.842131 1.514337 19 O 4.846526 3.814095 5.105102 5.718432 2.664677 16 17 18 19 16 H 0.000000 17 H 4.972661 0.000000 18 S 3.681074 2.704444 0.000000 19 O 4.675520 3.106051 1.435961 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7026408 0.8280499 0.6989260 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8765024665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166545292385E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.97D-05 Max=9.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-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=7.24D-07 Max=5.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028975257 -0.013185855 -0.016754940 2 6 -0.001126539 -0.006457068 -0.003760774 3 6 -0.003280248 0.000034850 -0.005424626 4 6 0.016429471 0.000965324 -0.016702498 5 1 0.000202013 -0.000047537 0.000127393 6 1 -0.001389854 0.000734280 0.000835071 7 6 0.003286662 0.000459971 0.003040197 8 6 0.001495343 0.002069269 0.002147888 9 1 -0.000822240 -0.000443609 0.000758325 10 6 -0.001782612 0.002344020 -0.000838320 11 6 -0.000448459 -0.002275877 0.001428802 12 1 0.000032603 0.000100553 0.000014373 13 1 0.000088482 -0.000017708 -0.000000912 14 1 0.000073858 0.000151185 0.000030873 15 8 -0.029523329 0.019771349 0.014936509 16 1 0.001648470 -0.001034759 -0.001414077 17 1 0.000403931 0.000015609 -0.000822825 18 16 -0.011039344 -0.004646578 0.021613605 19 8 -0.003223464 0.001462581 0.000785937 ------------------------------------------------------------------- Cartesian Forces: Max 0.029523329 RMS 0.008491699 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 = 0.000003303 at pt 27 Maximum DWI gradient std dev = 0.004623945 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.59410 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219748 1.968124 0.462924 2 6 0 -0.804110 0.975870 0.356025 3 6 0 -0.542142 -0.322960 0.874782 4 6 0 0.718016 -0.608611 1.478597 5 1 0 -2.137847 2.178780 -0.872830 6 1 0 0.792441 2.078872 1.383857 7 6 0 -1.960611 1.183179 -0.466885 8 6 0 -1.462995 -1.383276 0.569881 9 1 0 1.167844 0.119850 2.147606 10 6 0 -2.563463 -1.151272 -0.213315 11 6 0 -2.821040 0.150798 -0.739906 12 1 0 -1.254501 -2.377711 0.961614 13 1 0 -3.258321 -1.956326 -0.453686 14 1 0 -3.700808 0.298684 -1.362053 15 8 0 1.617523 1.199266 -0.374789 16 1 0 0.138396 2.883882 -0.118480 17 1 0 0.902109 -1.618936 1.829953 18 16 0 1.999291 -0.273376 -0.227231 19 8 0 1.763921 -1.363162 -1.134670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429784 0.000000 3 C 2.449321 1.422918 0.000000 4 C 2.814148 2.467309 1.426249 0.000000 5 H 2.717879 2.176220 3.443708 4.631923 0.000000 6 H 1.090119 2.195912 2.794471 2.690182 3.699893 7 C 2.496928 1.434452 2.465883 3.764366 1.089691 8 C 3.751659 2.458746 1.437081 2.486499 3.901934 9 H 2.674539 2.798417 2.177204 1.086543 4.928471 10 C 4.234878 2.818546 2.440448 3.731641 3.421309 11 C 3.741105 2.439224 2.832850 4.245394 2.144093 12 H 4.616100 3.437454 2.176463 2.699594 4.990701 13 H 5.323386 3.908523 3.436617 4.621829 4.304677 14 H 4.635551 3.435292 3.920082 5.330899 2.493381 15 O 1.801855 2.539350 2.922799 2.740907 3.912837 16 H 1.087778 2.180363 3.425425 3.883828 2.499498 17 H 3.898895 3.437537 2.162814 1.085402 5.564981 18 S 2.944047 3.124078 2.770519 2.159606 4.852399 19 O 4.004279 3.779951 3.230765 2.914177 5.276145 6 7 8 9 10 6 H 0.000000 7 C 3.436104 0.000000 8 C 4.211415 2.812329 0.000000 9 H 2.135886 4.213486 3.416126 0.000000 10 C 4.924112 2.424332 1.370493 4.594818 0.000000 11 C 4.613576 1.371381 2.431710 4.924417 1.427946 12 H 4.922336 3.901171 1.088956 3.675887 2.144293 13 H 6.005669 3.397162 2.144591 5.537884 1.090284 14 H 5.558631 2.147543 3.401348 6.004454 2.171526 15 O 2.132440 3.579355 4.129348 2.780257 4.799139 16 H 1.825605 2.723896 4.609439 3.719514 4.857108 17 H 3.726232 4.617627 2.690173 1.787426 4.050165 18 S 3.095991 4.226087 3.722189 2.546720 4.646463 19 O 4.374283 4.560913 3.649504 3.650749 4.429451 11 12 13 14 15 11 C 0.000000 12 H 3.426744 0.000000 13 H 2.170969 2.489163 0.000000 14 H 1.087625 4.306615 2.471031 0.000000 15 O 4.575307 4.777997 5.808428 5.483647 0.000000 16 H 4.076049 5.548975 5.922639 4.792620 2.256422 17 H 4.857775 2.445551 4.757943 5.920559 3.648968 18 S 4.866041 4.053239 5.525042 5.840052 1.528462 19 O 4.844562 3.812425 5.102792 5.716354 2.676732 16 17 18 19 16 H 0.000000 17 H 4.965382 0.000000 18 S 3.666475 2.691904 0.000000 19 O 4.659652 3.097923 1.437525 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087498 0.8305098 0.7001764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1282881138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_IRC.chk" B after Tr= 0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 0.000023 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216011179643E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-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=6.81D-06 Max=5.96D-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=6.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.52D-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 0.034235670 -0.015898911 -0.019913559 2 6 -0.001073304 -0.006999797 -0.004795392 3 6 -0.003543076 -0.000573438 -0.006243328 4 6 0.018868014 0.001079796 -0.019435760 5 1 0.000227823 -0.000050114 0.000143452 6 1 -0.001654254 0.000895059 0.000844583 7 6 0.003719933 0.000676190 0.003667432 8 6 0.001689435 0.002323869 0.002582402 9 1 -0.000924881 -0.000530542 0.000801319 10 6 -0.002195250 0.002712210 -0.000951215 11 6 -0.000563829 -0.002679999 0.001738262 12 1 0.000022474 0.000102492 0.000012241 13 1 0.000107929 -0.000029391 -0.000008263 14 1 0.000096839 0.000178997 0.000022271 15 8 -0.034831579 0.024263146 0.017557891 16 1 0.001816830 -0.001149421 -0.001548228 17 1 0.000494564 0.000007026 -0.000986587 18 16 -0.012582940 -0.006021805 0.025568623 19 8 -0.003910398 0.001694633 0.000943858 ------------------------------------------------------------------- Cartesian Forces: Max 0.034831579 RMS 0.010034700 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 = 0.000005443 at pt 28 Maximum DWI gradient std dev = 0.003863684 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.85983 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.239695 1.958766 0.451179 2 6 0 -0.804659 0.971880 0.353124 3 6 0 -0.544132 -0.323420 0.871140 4 6 0 0.728903 -0.608040 1.467291 5 1 0 -2.136325 2.178480 -0.871864 6 1 0 0.781539 2.085263 1.390191 7 6 0 -1.958469 1.183612 -0.464725 8 6 0 -1.462028 -1.381960 0.571401 9 1 0 1.161769 0.116382 2.153068 10 6 0 -2.564766 -1.149698 -0.213851 11 6 0 -2.821377 0.149243 -0.738869 12 1 0 -1.254425 -2.377074 0.961697 13 1 0 -3.257592 -1.956568 -0.453761 14 1 0 -3.700104 0.299936 -1.361918 15 8 0 1.602274 1.210046 -0.367121 16 1 0 0.150643 2.876071 -0.128934 17 1 0 0.905660 -1.618956 1.822999 18 16 0 1.996562 -0.274732 -0.221600 19 8 0 1.762177 -1.362402 -1.134245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440221 0.000000 3 C 2.449311 1.419160 0.000000 4 C 2.803624 2.467656 1.434233 0.000000 5 H 2.728404 2.174814 3.439861 4.630969 0.000000 6 H 1.091485 2.197988 2.797958 2.694921 3.693171 7 C 2.504331 1.430030 2.460901 3.763599 1.089567 8 C 3.751102 2.453638 1.432789 2.490332 3.900567 9 H 2.672270 2.799734 2.178729 1.087405 4.927462 10 C 4.239082 2.814344 2.437807 3.737364 3.419549 11 C 3.749767 2.436459 2.828672 4.247953 2.145877 12 H 4.614383 3.433386 2.174905 2.705309 4.989265 13 H 5.327267 3.904325 3.432987 4.626133 4.304727 14 H 4.643389 3.431688 3.916029 5.333381 2.492888 15 O 1.756934 2.523649 2.914081 2.726405 3.894837 16 H 1.088994 2.184245 3.423390 3.875738 2.503757 17 H 3.889152 3.434844 2.164797 1.086150 5.562057 18 S 2.920227 3.119484 2.766148 2.137851 4.849932 19 O 3.982672 3.774889 3.228020 2.899088 5.273045 6 7 8 9 10 6 H 0.000000 7 C 3.429480 0.000000 8 C 4.210184 2.811080 0.000000 9 H 2.145472 4.210428 3.410426 0.000000 10 C 4.922975 2.423813 1.373534 4.592638 0.000000 11 C 4.611081 1.374657 2.430888 4.922380 1.424339 12 H 4.923536 3.899851 1.088890 3.670787 2.146009 13 H 6.004260 3.398319 2.145968 5.533843 1.090231 14 H 5.553974 2.149216 3.402275 6.002218 2.169905 15 O 2.127853 3.562179 4.121804 2.782355 4.791253 16 H 1.825143 2.724982 4.606734 3.720993 4.856693 17 H 3.731484 4.614250 2.688608 1.784919 4.051273 18 S 3.105436 4.222339 3.717075 2.547331 4.644495 19 O 4.384156 4.557812 3.647618 3.654274 4.428860 11 12 13 14 15 11 C 0.000000 12 H 3.424841 0.000000 13 H 2.169335 2.488578 0.000000 14 H 1.087686 4.306612 2.472322 0.000000 15 O 4.564229 4.774298 5.801142 5.471119 0.000000 16 H 4.079278 5.546099 5.922498 4.794265 2.222522 17 H 4.855975 2.445925 4.757129 5.919367 3.644880 18 S 4.864139 4.048326 5.521648 5.838028 1.543115 19 O 4.842557 3.810830 5.100409 5.714168 2.689152 16 17 18 19 16 H 0.000000 17 H 4.958363 0.000000 18 S 3.652884 2.679065 0.000000 19 O 4.644604 3.089456 1.439056 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7147213 0.8329475 0.7013733 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3818725276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.272415722897E-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=8.04D-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 0.037735360 -0.018044089 -0.022228256 2 6 -0.000644916 -0.007019489 -0.005768825 3 6 -0.003333371 -0.001340352 -0.006767363 4 6 0.020347487 0.001076553 -0.021460678 5 1 0.000242250 -0.000045505 0.000156281 6 1 -0.001821842 0.000990283 0.000731386 7 6 0.003941484 0.000878657 0.004099925 8 6 0.001739273 0.002394980 0.002889381 9 1 -0.000948088 -0.000601756 0.000743800 10 6 -0.002503697 0.002905295 -0.000939418 11 6 -0.000642422 -0.002850781 0.002009757 12 1 0.000001143 0.000094519 0.000014905 13 1 0.000118432 -0.000038657 -0.000011607 14 1 0.000115649 0.000203603 0.000017636 15 8 -0.038533594 0.027602444 0.019324425 16 1 0.001888463 -0.001209287 -0.001609253 17 1 0.000598252 -0.000011618 -0.001149340 18 16 -0.013781429 -0.007032320 0.028809592 19 8 -0.004518433 0.002047521 0.001137651 ------------------------------------------------------------------- Cartesian Forces: Max 0.038533594 RMS 0.011137897 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 = 0.000006601 at pt 28 Maximum DWI gradient std dev = 0.003245025 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.12556 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.259514 1.949159 0.439335 2 6 0 -0.804858 0.968284 0.349957 3 6 0 -0.545753 -0.324265 0.867560 4 6 0 0.739531 -0.607540 1.455937 5 1 0 -2.134854 2.178248 -0.870890 6 1 0 0.770638 2.091571 1.394994 7 6 0 -1.956418 1.184110 -0.462551 8 6 0 -1.461141 -1.380746 0.572935 9 1 0 1.156205 0.112758 2.157496 10 6 0 -2.566104 -1.148183 -0.214310 11 6 0 -2.821718 0.147774 -0.737777 12 1 0 -1.254513 -2.376556 0.961811 13 1 0 -3.256880 -1.956833 -0.453833 14 1 0 -3.699360 0.301238 -1.361805 15 8 0 1.587041 1.221076 -0.359508 16 1 0 0.162155 2.868601 -0.138788 17 1 0 0.909616 -1.619123 1.815564 18 16 0 1.993827 -0.276146 -0.215819 19 8 0 1.760340 -1.361533 -1.133769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450169 0.000000 3 C 2.449548 1.416239 0.000000 4 C 2.792956 2.468107 1.441661 0.000000 5 H 2.739009 2.173331 3.436571 4.629992 0.000000 6 H 1.093075 2.199105 2.801309 2.699978 3.685597 7 C 2.511783 1.425777 2.456495 3.762811 1.089445 8 C 3.750569 2.449157 1.428597 2.494092 3.899354 9 H 2.669925 2.800873 2.179813 1.088409 4.926301 10 C 4.243218 2.810662 2.435386 3.742892 3.417926 11 C 3.758267 2.433953 2.824880 4.250338 2.147633 12 H 4.612707 3.429944 2.173275 2.711049 4.987989 13 H 5.330998 3.900615 3.429513 4.630238 4.304854 14 H 4.651068 3.428297 3.912359 5.335662 2.492357 15 O 1.711894 2.507673 2.905613 2.712555 3.876879 16 H 1.090449 2.187508 3.421734 3.867825 2.507750 17 H 3.879339 3.432506 2.166441 1.086996 5.559304 18 S 2.896385 3.114698 2.761430 2.116093 4.847595 19 O 3.960785 3.769580 3.224796 2.883944 5.269886 6 7 8 9 10 6 H 0.000000 7 C 3.422104 0.000000 8 C 4.208753 2.809985 0.000000 9 H 2.155405 4.207240 3.404686 0.000000 10 C 4.921353 2.423414 1.376511 4.590319 0.000000 11 C 4.607828 1.377856 2.430126 4.920133 1.420867 12 H 4.924738 3.898695 1.088833 3.665775 2.147657 13 H 6.002385 3.399529 2.147279 5.529698 1.090163 14 H 5.548523 2.150806 3.403221 5.999793 2.168371 15 O 2.121922 3.545149 4.114650 2.783756 4.783627 16 H 1.823874 2.725928 4.604193 3.722328 4.856301 17 H 3.737036 4.611081 2.687273 1.782452 4.052506 18 S 3.113999 4.218727 3.712018 2.546661 4.642567 19 O 4.392958 4.554682 3.645703 3.656630 4.428210 11 12 13 14 15 11 C 0.000000 12 H 3.423007 0.000000 13 H 2.167801 2.487908 0.000000 14 H 1.087757 4.306628 2.473678 0.000000 15 O 4.553265 4.771087 5.794098 5.458638 0.000000 16 H 4.082302 5.543459 5.922319 4.795667 2.189373 17 H 4.854311 2.446641 4.756458 5.918286 3.640958 18 S 4.862266 4.043544 5.518268 5.836012 1.558139 19 O 4.840463 3.809340 5.097960 5.711841 2.701737 16 17 18 19 16 H 0.000000 17 H 4.951551 0.000000 18 S 3.640109 2.665636 0.000000 19 O 4.630143 3.080365 1.440561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206591 0.8353939 0.7025361 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6419278573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.333089339389E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.50D-09 Max=6.44D-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 0.039119877 -0.019353009 -0.023486014 2 6 0.000110793 -0.006652227 -0.006607133 3 6 -0.002705794 -0.002131262 -0.007042151 4 6 0.020887608 0.000945706 -0.022742242 5 1 0.000245063 -0.000034329 0.000168076 6 1 -0.001877229 0.001012175 0.000525734 7 6 0.003961298 0.001041897 0.004313685 8 6 0.001646583 0.002285716 0.003051782 9 1 -0.000895575 -0.000653052 0.000604847 10 6 -0.002687167 0.002923885 -0.000798404 11 6 -0.000678858 -0.002774608 0.002236271 12 1 -0.000029688 0.000078871 0.000024094 13 1 0.000117934 -0.000043369 -0.000009300 14 1 0.000127955 0.000224180 0.000019942 15 8 -0.040248186 0.029448563 0.020031741 16 1 0.001856829 -0.001210162 -0.001602185 17 1 0.000706004 -0.000039619 -0.001299853 18 16 -0.014626045 -0.007599909 0.031246065 19 8 -0.005031405 0.002530553 0.001365046 ------------------------------------------------------------------- Cartesian Forces: Max 0.040248186 RMS 0.011719470 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 = 0.000007099 at pt 19 Maximum DWI gradient std dev = 0.002859454 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.39129 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279048 1.939346 0.427405 2 6 0 -0.804609 0.965027 0.346479 3 6 0 -0.546935 -0.325481 0.863973 4 6 0 0.749983 -0.607146 1.444364 5 1 0 -2.133428 2.178102 -0.869862 6 1 0 0.759902 2.097672 1.398215 7 6 0 -1.954447 1.184665 -0.460371 8 6 0 -1.460351 -1.379652 0.574482 9 1 0 1.151257 0.108947 2.160800 10 6 0 -2.567475 -1.146732 -0.214658 11 6 0 -2.822060 0.146434 -0.736607 12 1 0 -1.254803 -2.376159 0.962001 13 1 0 -3.256219 -1.957098 -0.453869 14 1 0 -3.698585 0.302622 -1.361658 15 8 0 1.571890 1.232262 -0.352008 16 1 0 0.172924 2.861448 -0.148183 17 1 0 0.914118 -1.619479 1.807446 18 16 0 1.991027 -0.277594 -0.209780 19 8 0 1.758368 -1.360478 -1.133212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459507 0.000000 3 C 2.449956 1.414075 0.000000 4 C 2.782195 2.468570 1.448511 0.000000 5 H 2.749536 2.171818 3.433813 4.628964 0.000000 6 H 1.094878 2.199257 2.804445 2.705230 3.677227 7 C 2.519165 1.421750 2.452656 3.761987 1.089327 8 C 3.750052 2.445303 1.424574 2.497807 3.898304 9 H 2.667540 2.801794 2.180446 1.089536 4.924985 10 C 4.247213 2.807507 2.433203 3.748204 3.416462 11 C 3.766475 2.431723 2.821481 4.252530 2.149337 12 H 4.611082 3.427107 2.171627 2.716845 4.986882 13 H 5.334513 3.897404 3.426237 4.634146 4.305065 14 H 4.658453 3.425143 3.909073 5.337715 2.491788 15 O 1.667002 2.491395 2.897342 2.699241 3.859037 16 H 1.092170 2.190130 3.420405 3.860096 2.511382 17 H 3.869505 3.430470 2.167775 1.087929 5.556720 18 S 2.872577 3.109520 2.756173 2.094036 4.845336 19 O 3.938623 3.763816 3.220930 2.868493 5.266591 6 7 8 9 10 6 H 0.000000 7 C 3.414032 0.000000 8 C 4.207119 2.809053 0.000000 9 H 2.165577 4.203940 3.398946 0.000000 10 C 4.919243 2.423137 1.379389 4.587864 0.000000 11 C 4.603830 1.380936 2.429433 4.917685 1.417577 12 H 4.925899 3.897706 1.088782 3.660873 2.149214 13 H 6.000050 3.400784 2.148508 5.525475 1.090084 14 H 5.542311 2.152286 3.404171 5.997182 2.166945 15 O 2.114601 3.528323 4.107915 2.784416 4.776277 16 H 1.821879 2.726677 4.601821 3.723547 4.855894 17 H 3.742789 4.608133 2.686228 1.780042 4.053872 18 S 3.121410 4.215182 3.706967 2.544460 4.640621 19 O 4.400438 4.551425 3.643726 3.657637 4.427454 11 12 13 14 15 11 C 0.000000 12 H 3.421263 0.000000 13 H 2.166398 2.487160 0.000000 14 H 1.087833 4.306661 2.475097 0.000000 15 O 4.542438 4.768387 5.787316 5.446241 0.000000 16 H 4.085030 5.541068 5.922064 4.796737 2.157058 17 H 4.852802 2.447766 4.755969 5.917325 3.637078 18 S 4.860365 4.038868 5.514879 5.833966 1.573394 19 O 4.838223 3.807982 5.095444 5.709329 2.714287 16 17 18 19 16 H 0.000000 17 H 4.944953 0.000000 18 S 3.628068 2.651337 0.000000 19 O 4.616121 3.070393 1.442045 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266606 0.8378770 0.7036791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9120924946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.395084318501E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-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=7.74D-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 0.038237033 -0.019588197 -0.023555977 2 6 0.001070111 -0.006077158 -0.007263834 3 6 -0.001779097 -0.002834680 -0.007146289 4 6 0.020610623 0.000688513 -0.023304239 5 1 0.000237106 -0.000018032 0.000180912 6 1 -0.001825553 0.000967748 0.000273018 7 6 0.003815443 0.001149716 0.004317509 8 6 0.001438113 0.002023969 0.003074885 9 1 -0.000782685 -0.000684797 0.000413961 10 6 -0.002747693 0.002796733 -0.000542554 11 6 -0.000675954 -0.002480445 0.002418902 12 1 -0.000067081 0.000058376 0.000040673 13 1 0.000105669 -0.000041937 -0.000000341 14 1 0.000132202 0.000240206 0.000030977 15 8 -0.039753189 0.029640672 0.019549316 16 1 0.001722063 -0.001149943 -0.001535207 17 1 0.000805958 -0.000076187 -0.001426257 18 16 -0.015093227 -0.007742886 0.032858739 19 8 -0.005449843 0.003128329 0.001615806 ------------------------------------------------------------------- Cartesian Forces: Max 0.039753189 RMS 0.011747430 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= -0.0023923918 Current lowest Hessian eigenvalue = 0.0002636074 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007313 at pt 19 Maximum DWI gradient std dev = 0.002621073 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.65701 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.298090 1.929444 0.415426 2 6 0 -0.803831 0.962010 0.342617 3 6 0 -0.547613 -0.327065 0.860266 4 6 0 0.760398 -0.606901 1.432356 5 1 0 -2.132038 2.178062 -0.868717 6 1 0 0.749419 2.103505 1.399870 7 6 0 -1.952534 1.185274 -0.458181 8 6 0 -1.459670 -1.378696 0.576049 9 1 0 1.146996 0.104872 2.162921 10 6 0 -2.568885 -1.145338 -0.214857 11 6 0 -2.822401 0.145256 -0.735320 12 1 0 -1.255340 -2.375883 0.962323 13 1 0 -3.255649 -1.957337 -0.453827 14 1 0 -3.697794 0.304130 -1.361412 15 8 0 1.556947 1.243510 -0.344722 16 1 0 0.182864 2.854630 -0.157248 17 1 0 0.919307 -1.620093 1.798419 18 16 0 1.988098 -0.279075 -0.203339 19 8 0 1.756196 -1.359144 -1.132540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468149 0.000000 3 C 2.450496 1.412559 0.000000 4 C 2.771448 2.468973 1.454815 0.000000 5 H 2.759774 2.170309 3.431537 4.627866 0.000000 6 H 1.096871 2.198495 2.807336 2.710623 3.668083 7 C 2.526318 1.417970 2.449342 3.761119 1.089215 8 C 3.749574 2.442031 1.420758 2.501526 3.897429 9 H 2.665228 2.802485 2.180637 1.090782 4.923515 10 C 4.251010 2.804836 2.431254 3.753311 3.415165 11 C 3.774255 2.429744 2.818447 4.254528 2.150975 12 H 4.609564 3.424825 2.170011 2.722761 4.985952 13 H 5.337765 3.894653 3.423169 4.637887 4.305364 14 H 4.665393 3.422213 3.906136 5.339531 2.491177 15 O 1.622668 2.474864 2.889269 2.686358 3.841428 16 H 1.094167 2.192133 3.419374 3.852608 2.514499 17 H 3.859766 3.428676 2.168849 1.088950 5.554305 18 S 2.848956 3.103744 2.750161 2.071283 4.843115 19 O 3.916258 3.757337 3.216208 2.852397 5.263059 6 7 8 9 10 6 H 0.000000 7 C 3.405297 0.000000 8 C 4.205291 2.808289 0.000000 9 H 2.175970 4.200539 3.393206 0.000000 10 C 4.916651 2.422983 1.382152 4.585261 0.000000 11 C 4.599094 1.383876 2.428817 4.915032 1.414492 12 H 4.927009 3.896890 1.088734 3.656064 2.150672 13 H 5.997266 3.402078 2.149654 5.521174 1.089998 14 H 5.535353 2.153643 3.405122 5.994382 2.165637 15 O 2.106013 3.511797 4.101678 2.784390 4.769271 16 H 1.819283 2.727129 4.599640 3.724769 4.855429 17 H 3.748717 4.605409 2.685516 1.777698 4.055386 18 S 3.127505 4.211631 3.701852 2.540482 4.638602 19 O 4.406431 4.547911 3.641627 3.657120 4.426531 11 12 13 14 15 11 C 0.000000 12 H 3.419622 0.000000 13 H 2.165142 2.486342 0.000000 14 H 1.087908 4.306715 2.476577 0.000000 15 O 4.531822 4.766270 5.780866 5.434004 0.000000 16 H 4.087358 5.538966 5.921686 4.797351 2.125784 17 H 4.851461 2.449361 4.755692 5.916484 3.633161 18 S 4.858390 4.034261 5.511460 5.831863 1.588756 19 O 4.835757 3.806778 5.092846 5.706564 2.726566 16 17 18 19 16 H 0.000000 17 H 4.938636 0.000000 18 S 3.616780 2.635845 0.000000 19 O 4.602440 3.059248 1.443517 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7328268 0.8404263 0.7048122 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1952946660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.455374769417E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-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=6.38D-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 0.035046887 -0.018552712 -0.022357197 2 6 0.002081564 -0.005448440 -0.007709455 3 6 -0.000679448 -0.003382533 -0.007153983 4 6 0.019648347 0.000311464 -0.023174826 5 1 0.000219400 0.000001813 0.000196392 6 1 -0.001683932 0.000872153 0.000020408 7 6 0.003541606 0.001191259 0.004131253 8 6 0.001149785 0.001645833 0.002971879 9 1 -0.000628751 -0.000700205 0.000201130 10 6 -0.002698051 0.002561617 -0.000192639 11 6 -0.000641622 -0.002015413 0.002560872 12 1 -0.000107728 0.000035890 0.000064840 13 1 0.000081438 -0.000033147 0.000016231 14 1 0.000127188 0.000251171 0.000051808 15 8 -0.036923504 0.028126746 0.017794057 16 1 0.001489439 -0.001028549 -0.001416819 17 1 0.000885542 -0.000120535 -0.001517679 18 16 -0.015125043 -0.007527353 0.033640703 19 8 -0.005783116 0.003810941 0.001873023 ------------------------------------------------------------------- Cartesian Forces: Max 0.036923504 RMS 0.011218475 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 = 0.000007437 at pt 29 Maximum DWI gradient std dev = 0.002560853 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.92272 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.316319 1.919666 0.403471 2 6 0 -0.802436 0.959094 0.338247 3 6 0 -0.547702 -0.329044 0.856262 4 6 0 0.770974 -0.606878 1.419605 5 1 0 -2.130678 2.178157 -0.867359 6 1 0 0.739196 2.109067 1.400020 7 6 0 -1.950647 1.185935 -0.455963 8 6 0 -1.459109 -1.377896 0.577655 9 1 0 1.143483 0.100389 2.163791 10 6 0 -2.570357 -1.143982 -0.214853 11 6 0 -2.822744 0.144279 -0.733858 12 1 0 -1.256194 -2.375733 0.962858 13 1 0 -3.255234 -1.957508 -0.453641 14 1 0 -3.697008 0.305818 -1.360972 15 8 0 1.542427 1.254715 -0.337830 16 1 0 0.191791 2.848226 -0.166112 17 1 0 0.925359 -1.621072 1.788164 18 16 0 1.984970 -0.280602 -0.196283 19 8 0 1.753717 -1.357400 -1.131706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475996 0.000000 3 C 2.451173 1.411570 0.000000 4 C 2.760917 2.469256 1.460635 0.000000 5 H 2.769408 2.168831 3.429685 4.626685 0.000000 6 H 1.099003 2.196913 2.810012 2.716201 3.658136 7 C 2.533007 1.414430 2.446498 3.760207 1.089111 8 C 3.749187 2.439274 1.417171 2.505318 3.896740 9 H 2.663211 2.802961 2.180402 1.092154 4.921902 10 C 4.254546 2.802569 2.429515 3.758248 3.414043 11 C 3.781433 2.427957 2.815729 4.256342 2.152542 12 H 4.608272 3.423027 2.168469 2.728897 4.985211 13 H 5.340704 3.892284 3.420302 4.641509 4.305754 14 H 4.671677 3.419454 3.903499 5.341113 2.490521 15 O 1.579565 2.458222 2.881456 2.673808 3.824245 16 H 1.096429 2.193555 3.418647 3.845477 2.516864 17 H 3.850342 3.427068 2.169720 1.090074 5.552054 18 S 2.825824 3.097128 2.743105 2.047275 4.840908 19 O 3.893846 3.749776 3.210305 2.835181 5.259141 6 7 8 9 10 6 H 0.000000 7 C 3.395894 0.000000 8 C 4.203301 2.807704 0.000000 9 H 2.186683 4.197042 3.387424 0.000000 10 C 4.913582 2.422950 1.384795 4.582468 0.000000 11 C 4.593609 1.386661 2.428288 4.912153 1.411623 12 H 4.928095 3.896254 1.088685 3.651284 2.152031 13 H 5.994044 3.403409 2.150717 5.516756 1.089909 14 H 5.527630 2.154861 3.406077 5.991370 2.164451 15 O 2.096477 3.495748 4.096093 2.783834 4.762758 16 H 1.816254 2.727134 4.597691 3.726228 4.854849 17 H 3.754897 4.602912 2.685173 1.775416 4.057059 18 S 3.132196 4.207997 3.696581 2.534403 4.636461 19 O 4.410814 4.543951 3.639311 3.654836 4.425357 11 12 13 14 15 11 C 0.000000 12 H 3.418096 0.000000 13 H 2.164042 2.485466 0.000000 14 H 1.087982 4.306794 2.478116 0.000000 15 O 4.521573 4.764895 5.774889 5.422076 0.000000 16 H 4.089142 5.537236 5.921126 4.797321 2.095944 17 H 4.850292 2.451493 4.755653 5.915762 3.629157 18 S 4.856297 4.029680 5.507992 5.829688 1.604082 19 O 4.832940 3.805754 5.090136 5.703443 2.738253 16 17 18 19 16 H 0.000000 17 H 4.932742 0.000000 18 S 3.606378 2.618714 0.000000 19 O 4.589038 3.046529 1.444987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392753 0.8430762 0.7059402 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4938739239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.510994413571E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-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=8.74D-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=7.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.39D-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 0.029616085 -0.016122600 -0.019866671 2 6 0.002992236 -0.004867959 -0.007916965 3 6 0.000482431 -0.003745672 -0.007118653 4 6 0.018090819 -0.000178071 -0.022346775 5 1 0.000192555 0.000023709 0.000215453 6 1 -0.001474442 0.000743938 -0.000190915 7 6 0.003164849 0.001156988 0.003771470 8 6 0.000818148 0.001185970 0.002753529 9 1 -0.000453607 -0.000703907 -0.000006561 10 6 -0.002554036 0.002254954 0.000231160 11 6 -0.000587791 -0.001431568 0.002662896 12 1 -0.000148247 0.000013912 0.000096264 13 1 0.000044964 -0.000016029 0.000041943 14 1 0.000111390 0.000256236 0.000083209 15 8 -0.031736754 0.024942786 0.014744148 16 1 0.001169774 -0.000849337 -0.001254531 17 1 0.000931553 -0.000172324 -0.001563395 18 16 -0.014616955 -0.007029744 0.033552180 19 8 -0.006042974 0.004538717 0.002112215 ------------------------------------------------------------------- Cartesian Forces: Max 0.033552180 RMS 0.010159175 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 = 0.000007435 at pt 29 Maximum DWI gradient std dev = 0.002788428 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 3.18839 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.333176 1.910405 0.391694 2 6 0 -0.800305 0.956091 0.333164 3 6 0 -0.547055 -0.331503 0.851680 4 6 0 0.781973 -0.607202 1.405685 5 1 0 -2.129352 2.178436 -0.865633 6 1 0 0.729173 2.114424 1.398747 7 6 0 -1.948751 1.186646 -0.453696 8 6 0 -1.458683 -1.377290 0.579327 9 1 0 1.140798 0.095223 2.163299 10 6 0 -2.571934 -1.142633 -0.214556 11 6 0 -2.823103 0.143555 -0.732121 12 1 0 -1.257476 -2.375721 0.963741 13 1 0 -3.255085 -1.957537 -0.453183 14 1 0 -3.696276 0.307775 -1.360181 15 8 0 1.528738 1.265717 -0.331653 16 1 0 0.199347 2.842398 -0.174912 17 1 0 0.932508 -1.622617 1.776200 18 16 0 1.981569 -0.282213 -0.188287 19 8 0 1.750749 -1.355036 -1.130641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482876 0.000000 3 C 2.452050 1.410990 0.000000 4 C 2.750989 2.469370 1.466031 0.000000 5 H 2.777905 2.167397 3.428210 4.625416 0.000000 6 H 1.101177 2.194653 2.812579 2.722147 3.647284 7 C 2.538838 1.411110 2.444082 3.759260 1.089016 8 C 3.748987 2.436950 1.413829 2.509271 3.896267 9 H 2.661902 2.803278 2.179745 1.093680 4.920172 10 C 4.257728 2.800591 2.427947 3.763052 3.413105 11 C 3.787719 2.426264 2.813272 4.257983 2.154033 12 H 4.607417 3.421638 2.167044 2.735384 4.984689 13 H 5.343258 3.890182 3.417613 4.645065 4.306236 14 H 4.676962 3.416779 3.901102 5.342463 2.489820 15 O 1.538903 2.441780 2.874075 2.661545 3.807862 16 H 1.098892 2.194447 3.418283 3.838942 2.518090 17 H 3.841654 3.425600 2.170443 1.091335 5.549980 18 S 2.803775 3.089358 2.734575 2.021236 4.838725 19 O 3.871708 3.740577 3.202674 2.816156 5.254602 6 7 8 9 10 6 H 0.000000 7 C 3.385792 0.000000 8 C 4.201217 2.807324 0.000000 9 H 2.197987 4.193469 3.381503 0.000000 10 C 4.910038 2.423033 1.387315 4.579396 0.000000 11 C 4.587328 1.389263 2.427860 4.909002 1.408985 12 H 4.929240 3.895825 1.088634 3.646398 2.153298 13 H 5.990394 3.404761 2.151702 5.512131 1.089819 14 H 5.519081 2.155916 3.407045 5.988103 2.163397 15 O 2.086598 3.480527 4.091461 2.783045 4.757034 16 H 1.813026 2.726455 4.596053 3.728342 4.854075 17 H 3.761555 4.600658 2.685235 1.773191 4.058893 18 S 3.135449 4.204212 3.691038 2.525730 4.634156 19 O 4.413454 4.539240 3.636611 3.650388 4.423790 11 12 13 14 15 11 C 0.000000 12 H 3.416707 0.000000 13 H 2.163101 2.484551 0.000000 14 H 1.088053 4.306914 2.479705 0.000000 15 O 4.511999 4.764567 5.769670 5.410757 0.000000 16 H 4.090163 5.536030 5.920297 4.796358 2.068278 17 H 4.849294 2.454238 4.755866 5.915146 3.625053 18 S 4.854060 4.025091 5.504491 5.827465 1.619165 19 O 4.829567 3.804951 5.087271 5.699799 2.748821 16 17 18 19 16 H 0.000000 17 H 4.927548 0.000000 18 S 3.597178 2.599312 0.000000 19 O 4.575885 3.031641 1.446464 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461500 0.8458679 0.7070599 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8089771715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_IRC.chk" B after Tr= 0.000028 -0.000053 -0.000198 Rot= 1.000000 -0.000002 -0.000009 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559270392527E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.79D-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=3.48D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022249263 -0.012341178 -0.016198556 2 6 0.003655828 -0.004379930 -0.007848105 3 6 0.001604899 -0.003919474 -0.007067706 4 6 0.015964479 -0.000774450 -0.020744190 5 1 0.000156411 0.000046040 0.000237767 6 1 -0.001219856 0.000602968 -0.000330346 7 6 0.002693638 0.001037170 0.003246036 8 6 0.000480174 0.000675512 0.002422502 9 1 -0.000278055 -0.000700754 -0.000182523 10 6 -0.002332911 0.001908905 0.000709739 11 6 -0.000533362 -0.000786033 0.002719298 12 1 -0.000184899 -0.000005456 0.000133646 13 1 -0.000004477 0.000010138 0.000079465 14 1 0.000082316 0.000253717 0.000125821 15 8 -0.024403514 0.020278629 0.010527654 16 1 0.000784144 -0.000622972 -0.001055901 17 1 0.000928310 -0.000231804 -0.001550256 18 16 -0.013404679 -0.006309663 0.032479227 19 8 -0.006237712 0.005258634 0.002296429 ------------------------------------------------------------------- Cartesian Forces: Max 0.032479227 RMS 0.008658130 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 = 0.000007036 at pt 29 Maximum DWI gradient std dev = 0.003421248 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 = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 3.45392 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.347624 1.902392 0.380409 2 6 0 -0.797278 0.952744 0.327065 3 6 0 -0.545408 -0.334613 0.846065 4 6 0 0.793643 -0.608120 1.390103 5 1 0 -2.128103 2.178986 -0.863280 6 1 0 0.719273 2.119718 1.396138 7 6 0 -1.946826 1.187391 -0.451382 8 6 0 -1.458417 -1.376959 0.581081 9 1 0 1.139050 0.088891 2.161305 10 6 0 -2.573685 -1.141249 -0.213791 11 6 0 -2.823514 0.143178 -0.729951 12 1 0 -1.259372 -2.375872 0.965206 13 1 0 -3.255439 -1.957277 -0.452182 14 1 0 -3.695730 0.310125 -1.358741 15 8 0 1.516678 1.276198 -0.326784 16 1 0 0.204861 2.837473 -0.183761 17 1 0 0.941001 -1.625107 1.761866 18 16 0 1.977860 -0.283959 -0.178890 19 8 0 1.746979 -1.351704 -1.129245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.453269 1.410704 0.000000 4 C 2.742460 2.469287 1.471000 0.000000 5 H 2.784330 2.166030 3.427092 4.624100 0.000000 6 H 1.103203 2.191955 2.815268 2.728858 3.635386 7 C 2.543149 1.408013 2.442097 3.758338 1.088936 8 C 3.749159 2.434984 1.410776 2.513445 3.896075 9 H 2.662091 2.803577 2.178672 1.095392 4.918425 10 C 4.260383 2.798741 2.426492 3.767704 3.412380 11 C 3.792604 2.424523 2.811027 4.259448 2.155432 12 H 4.607382 3.420591 2.165798 2.742326 4.984455 13 H 5.345308 3.888188 3.415077 4.648581 4.306804 14 H 4.680670 3.414078 3.898895 5.343574 2.489091 15 O 1.502973 2.426218 2.867487 2.649743 3.793057 16 H 1.101384 2.194864 3.418417 3.833514 2.517553 17 H 3.834549 3.424264 2.171055 1.092788 5.548145 18 S 2.783992 3.080067 2.723964 1.992283 4.836674 19 O 3.850505 3.728883 3.192391 2.794438 5.249073 6 7 8 9 10 6 H 0.000000 7 C 3.375003 0.000000 8 C 4.199214 2.807208 0.000000 9 H 2.210419 4.189925 3.375302 0.000000 10 C 4.906051 2.423214 1.389677 4.575885 0.000000 11 C 4.580207 1.391604 2.427573 4.905529 1.406623 12 H 4.930625 3.895660 1.088577 3.641172 2.154472 13 H 5.986360 3.406084 2.152601 5.507146 1.089735 14 H 5.509649 2.156747 3.408039 5.984544 2.162494 15 O 2.077460 3.466882 4.088356 2.782605 4.752671 16 H 1.809937 2.724729 4.594879 3.731856 4.852983 17 H 3.769169 4.598713 2.685710 1.771035 4.060831 18 S 3.137263 4.200272 3.685133 2.513789 4.631708 19 O 4.414126 4.533288 3.633238 3.643160 4.421593 11 12 13 14 15 11 C 0.000000 12 H 3.415511 0.000000 13 H 2.162320 2.483646 0.000000 14 H 1.088122 4.307105 2.481293 0.000000 15 O 4.503725 4.765848 5.765777 5.400688 0.000000 16 H 4.090061 5.535619 5.919067 4.794025 2.044236 17 H 4.848458 2.457631 4.756307 5.914607 3.620972 18 S 4.851732 4.020538 5.501100 5.825342 1.633601 19 O 4.825299 3.804444 5.084223 5.695386 2.757327 16 17 18 19 16 H 0.000000 17 H 4.923615 0.000000 18 S 3.589831 2.576876 0.000000 19 O 4.563033 3.013781 1.447950 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535973 0.8488307 0.7081454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1374409089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.598355659633E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.78D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-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=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013844582 -0.007647945 -0.011806891 2 6 0.003938944 -0.003966915 -0.007450028 3 6 0.002562143 -0.003908363 -0.006993893 4 6 0.013242286 -0.001468310 -0.018203409 5 1 0.000110518 0.000065971 0.000260170 6 1 -0.000943153 0.000470115 -0.000384044 7 6 0.002128270 0.000825531 0.002562614 8 6 0.000179784 0.000148919 0.001972957 9 1 -0.000128915 -0.000695159 -0.000295219 10 6 -0.002060673 0.001554309 0.001216461 11 6 -0.000511413 -0.000155782 0.002714897 12 1 -0.000212538 -0.000020433 0.000172766 13 1 -0.000067635 0.000044953 0.000132780 14 1 0.000036295 0.000240573 0.000179470 15 8 -0.015723154 0.014683935 0.005646611 16 1 0.000377199 -0.000376844 -0.000834255 17 1 0.000855354 -0.000299091 -0.001459805 18 16 -0.011264138 -0.005385560 0.030203227 19 8 -0.006363755 0.005890095 0.002365591 ------------------------------------------------------------------- Cartesian Forces: Max 0.030203227 RMS 0.006929667 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 = 0.000005852 at pt 33 Maximum DWI gradient std dev = 0.004435689 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 = 0.26517 NET REACTION COORDINATE UP TO THIS POINT = 3.71909 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358033 1.896803 0.370162 2 6 0 -0.793229 0.948780 0.319651 3 6 0 -0.542399 -0.338599 0.838795 4 6 0 0.805844 -0.610095 1.372819 5 1 0 -2.127091 2.179915 -0.859954 6 1 0 0.709603 2.125143 1.392294 7 6 0 -1.944935 1.188105 -0.449128 8 6 0 -1.458342 -1.377067 0.582848 9 1 0 1.138247 0.080657 2.157913 10 6 0 -2.575700 -1.139790 -0.212258 11 6 0 -2.824074 0.143284 -0.727141 12 1 0 -1.262114 -2.376233 0.967580 13 1 0 -3.256775 -1.956460 -0.450075 14 1 0 -3.695713 0.312966 -1.356117 15 8 0 1.507633 1.285562 -0.324141 16 1 0 0.207299 2.833987 -0.192657 17 1 0 0.950700 -1.629203 1.744701 18 16 0 1.974038 -0.285846 -0.167694 19 8 0 1.741951 -1.346896 -1.127431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492215 0.000000 3 C 2.455080 1.410592 0.000000 4 C 2.736859 2.469066 1.475347 0.000000 5 H 2.787325 2.164798 3.426355 4.622936 0.000000 6 H 1.104760 2.189269 2.818491 2.737000 3.622493 7 C 2.545026 1.405249 2.440631 3.757632 1.088874 8 C 3.750025 2.433354 1.408147 2.517705 3.896284 9 H 2.665178 2.804184 2.177250 1.097271 4.916995 10 C 4.262265 2.796829 2.425064 3.771987 3.411920 11 C 3.795354 2.422587 2.808987 4.260718 2.156685 12 H 4.608755 3.419850 2.164839 2.749529 4.984631 13 H 5.346706 3.886123 3.412697 4.651936 4.307410 14 H 4.682034 3.411286 3.896867 5.344450 2.488423 15 O 1.475551 2.412852 2.862333 2.639261 3.781293 16 H 1.103540 2.194886 3.419246 3.830232 2.514453 17 H 3.830578 3.423164 2.171559 1.094468 5.546747 18 S 2.768523 3.069132 2.710767 1.960356 4.835127 19 O 3.831397 3.713665 3.178201 2.769552 5.242082 6 7 8 9 10 6 H 0.000000 7 C 3.363845 0.000000 8 C 4.197698 2.807464 0.000000 9 H 2.224821 4.186779 3.368689 0.000000 10 C 4.901795 2.423440 1.391755 4.571718 0.000000 11 C 4.572378 1.393494 2.427502 4.901780 1.404661 12 H 4.932589 3.895871 1.088511 3.635235 2.155532 13 H 5.982137 3.407229 2.153366 5.501606 1.089665 14 H 5.499506 2.157248 3.409051 5.980765 2.161792 15 O 2.070723 3.456204 4.087693 2.783673 4.750627 16 H 1.807440 2.721547 4.594426 3.738004 4.851430 17 H 3.778549 4.597261 2.686440 1.769050 4.062599 18 S 3.137710 4.196437 3.679037 2.498263 4.629397 19 O 4.412461 4.525423 3.628752 3.632609 4.418432 11 12 13 14 15 11 C 0.000000 12 H 3.414640 0.000000 13 H 2.161694 2.482867 0.000000 14 H 1.088190 4.307409 2.482716 0.000000 15 O 4.497876 4.769568 5.764213 5.393118 0.000000 16 H 4.088371 5.536399 5.917301 4.789853 2.026271 17 H 4.847745 2.461405 4.756783 5.914072 3.617477 18 S 4.849640 4.016372 5.498372 5.823831 1.646613 19 O 4.819694 3.804341 5.081106 5.689959 2.762249 16 17 18 19 16 H 0.000000 17 H 4.921998 0.000000 18 S 3.585436 2.551291 0.000000 19 O 4.550686 2.992477 1.449409 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7616006 0.8518996 0.7091150 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4631035997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_IRC.chk" B after Tr= -0.000020 -0.000064 -0.000247 Rot= 1.000000 -0.000023 -0.000039 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628110900655E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-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=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006348580 -0.003205773 -0.007743088 2 6 0.003767763 -0.003549632 -0.006700801 3 6 0.003154251 -0.003715479 -0.006829305 4 6 0.009957444 -0.002214026 -0.014579643 5 1 0.000057099 0.000077638 0.000272744 6 1 -0.000673954 0.000365790 -0.000366854 7 6 0.001499792 0.000537005 0.001771406 8 6 -0.000026918 -0.000336131 0.001405996 9 1 -0.000044810 -0.000688508 -0.000305321 10 6 -0.001794413 0.001225921 0.001692834 11 6 -0.000574371 0.000338583 0.002630224 12 1 -0.000223176 -0.000029750 0.000201755 13 1 -0.000141980 0.000083821 0.000204243 14 1 -0.000028733 0.000213477 0.000240136 15 8 -0.007577625 0.009345823 0.001271445 16 1 0.000035600 -0.000166664 -0.000622520 17 1 0.000693345 -0.000369695 -0.001273841 18 16 -0.008037980 -0.004224684 0.026498259 19 8 -0.006389915 0.006312285 0.002232332 ------------------------------------------------------------------- Cartesian Forces: Max 0.026498259 RMS 0.005319469 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 = 0.000003891 at pt 33 Maximum DWI gradient std dev = 0.004971480 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 = 0.26453 NET REACTION COORDINATE UP TO THIS POINT = 3.98361 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363381 1.894499 0.361257 2 6 0 -0.788309 0.944127 0.310960 3 6 0 -0.537920 -0.343540 0.829457 4 6 0 0.817376 -0.613741 1.355378 5 1 0 -2.126625 2.181231 -0.855504 6 1 0 0.700636 2.130866 1.387293 7 6 0 -1.943272 1.188636 -0.447219 8 6 0 -1.458451 -1.377821 0.584355 9 1 0 1.137747 0.069803 2.154255 10 6 0 -2.578093 -1.138263 -0.209622 11 6 0 -2.825006 0.143941 -0.723555 12 1 0 -1.265759 -2.376852 0.971009 13 1 0 -3.259824 -1.954763 -0.445953 14 1 0 -3.696887 0.316211 -1.351605 15 8 0 1.502832 1.293216 -0.324336 16 1 0 0.206091 2.832255 -0.201591 17 1 0 0.960252 -1.635696 1.725569 18 16 0 1.970852 -0.287693 -0.154995 19 8 0 1.735271 -1.340180 -1.125286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494031 0.000000 3 C 2.457717 1.410539 0.000000 4 C 2.735993 2.469005 1.478658 0.000000 5 H 2.786190 2.163829 3.426010 4.622446 0.000000 6 H 1.105604 2.187190 2.822745 2.747275 3.609166 7 C 2.544116 1.403054 2.439770 3.757539 1.088834 8 C 3.751923 2.432134 1.406126 2.521445 3.896987 9 H 2.672826 2.805685 2.175730 1.099125 4.916595 10 C 4.263311 2.794760 2.423547 3.775389 3.411749 11 C 3.795666 2.420465 2.807178 4.261806 2.157706 12 H 4.611977 3.419433 2.164289 2.756039 4.985315 13 H 5.347525 3.883924 3.410494 4.654749 4.307937 14 H 4.680883 3.408552 3.895045 5.345197 2.487999 15 O 1.459427 2.403080 2.859174 2.632067 3.774078 16 H 1.104955 2.194668 3.420860 3.830498 2.508584 17 H 3.831433 3.422582 2.171912 1.096287 5.546141 18 S 2.759065 3.057362 2.695589 1.928222 4.834833 19 O 3.815107 3.694498 3.159384 2.742980 5.233293 6 7 8 9 10 6 H 0.000000 7 C 3.353131 0.000000 8 C 4.197292 2.808184 0.000000 9 H 2.242159 4.184750 3.361614 0.000000 10 C 4.897695 2.423615 1.393336 4.566707 0.000000 11 C 4.564395 1.394705 2.427728 4.898030 1.403261 12 H 4.935537 3.896550 1.088437 3.628089 2.156436 13 H 5.978160 3.407971 2.153912 5.495323 1.089624 14 H 5.489330 2.157360 3.410026 5.977078 2.161323 15 O 2.067571 3.449880 4.090154 2.788089 4.751758 16 H 1.805845 2.716906 4.594905 3.748218 4.849408 17 H 3.790623 4.596554 2.686819 1.767485 4.063532 18 S 3.137121 4.193484 3.673573 2.480827 4.628105 19 O 4.408138 4.515126 3.622727 3.619458 4.414105 11 12 13 14 15 11 C 0.000000 12 H 3.414264 0.000000 13 H 2.161178 2.482385 0.000000 14 H 1.088255 4.307843 2.483657 0.000000 15 O 4.495596 4.776234 5.766025 5.389517 0.000000 16 H 4.084975 5.538604 5.915050 4.783956 2.016245 17 H 4.847009 2.464508 4.756716 5.913365 3.615941 18 S 4.848693 4.013492 5.497613 5.824074 1.657405 19 O 4.812497 3.804644 5.078403 5.683589 2.762304 16 17 18 19 16 H 0.000000 17 H 4.923951 0.000000 18 S 3.584777 2.524864 0.000000 19 O 4.538812 2.969066 1.450756 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7697310 0.8547919 0.7098223 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7526381184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_IRC.chk" B after Tr= -0.000097 -0.000081 -0.000222 Rot= 1.000000 -0.000036 -0.000058 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650313684480E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-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=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.87D-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 0.001895442 -0.000474119 -0.005177110 2 6 0.003246390 -0.003048043 -0.005733157 3 6 0.003167661 -0.003352517 -0.006426636 4 6 0.006475247 -0.002864660 -0.010173062 5 1 0.000007255 0.000072440 0.000259007 6 1 -0.000453236 0.000296836 -0.000327003 7 6 0.000921473 0.000228558 0.001015915 8 6 -0.000109760 -0.000693454 0.000768037 9 1 -0.000058259 -0.000675435 -0.000197482 10 6 -0.001633419 0.000949837 0.002036444 11 6 -0.000761185 0.000574325 0.002474758 12 1 -0.000208651 -0.000034079 0.000199282 13 1 -0.000215400 0.000115043 0.000284570 14 1 -0.000104075 0.000175297 0.000296487 15 8 -0.002176293 0.005597657 -0.001254308 16 1 -0.000145525 -0.000051587 -0.000475074 17 1 0.000456422 -0.000424407 -0.001006487 18 16 -0.004058149 -0.002821008 0.021593558 19 8 -0.006245937 0.006429317 0.001842260 ------------------------------------------------------------------- Cartesian Forces: Max 0.021593558 RMS 0.004044398 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 = 0.000002033 at pt 33 Maximum DWI gradient std dev = 0.004025093 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 = 0.26432 NET REACTION COORDINATE UP TO THIS POINT = 4.24793 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365127 1.894636 0.352861 2 6 0 -0.782901 0.938989 0.301297 3 6 0 -0.532511 -0.349247 0.818261 4 6 0 0.826456 -0.619471 1.340557 5 1 0 -2.126917 2.182663 -0.850364 6 1 0 0.692690 2.136997 1.380969 7 6 0 -1.942003 1.188802 -0.445947 8 6 0 -1.458686 -1.379323 0.585165 9 1 0 1.135844 0.055971 2.152636 10 6 0 -2.581118 -1.136720 -0.205710 11 6 0 -2.826680 0.144996 -0.719139 12 1 0 -1.269963 -2.377798 0.974971 13 1 0 -3.265294 -1.952066 -0.438899 14 1 0 -3.700022 0.319642 -1.344597 15 8 0 1.501896 1.299317 -0.326708 16 1 0 0.202393 2.831558 -0.211227 17 1 0 0.967381 -1.645028 1.706620 18 16 0 1.969406 -0.289108 -0.141818 19 8 0 1.726838 -1.331368 -1.123155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494620 0.000000 3 C 2.461171 1.410496 0.000000 4 C 2.740274 2.469593 1.480745 0.000000 5 H 2.782264 2.163198 3.425931 4.623256 0.000000 6 H 1.105912 2.185928 2.828280 2.760007 3.595985 7 C 2.541485 1.401534 2.439361 3.758432 1.088809 8 C 3.754872 2.431427 1.404703 2.523860 3.898078 9 H 2.685867 2.808693 2.174434 1.100642 4.917970 10 C 4.263975 2.792706 2.421863 3.777572 3.411771 11 C 3.794477 2.418418 2.805545 4.262882 2.158466 12 H 4.616734 3.419377 2.164119 2.760497 4.986383 13 H 5.348267 3.881799 3.408458 4.656683 4.308270 14 H 4.678398 3.406193 3.893391 5.346119 2.487926 15 O 1.452055 2.396774 2.857889 2.630159 3.771313 16 H 1.105667 2.194380 3.423076 3.834982 2.501049 17 H 3.837264 3.422801 2.172075 1.098012 5.546536 18 S 2.754479 3.046271 2.680477 1.900765 4.836481 19 O 3.799998 3.671836 3.136609 2.717970 5.222476 6 7 8 9 10 6 H 0.000000 7 C 3.343397 0.000000 8 C 4.198360 2.809279 0.000000 9 H 2.263299 4.184385 3.353896 0.000000 10 C 4.894138 2.423682 1.394343 4.560713 0.000000 11 C 4.556806 1.395284 2.428202 4.894549 1.402393 12 H 4.939657 3.897599 1.088356 3.619120 2.157176 13 H 5.974780 3.408255 2.154199 5.488012 1.089616 14 H 5.479727 2.157230 3.410872 5.973756 2.161018 15 O 2.067046 3.447735 4.095323 2.797686 4.756041 16 H 1.804963 2.711490 4.596188 3.763384 4.847184 17 H 3.805945 4.596591 2.685901 1.766552 4.062909 18 S 3.136059 4.192354 3.669998 2.465445 4.629233 19 O 4.401097 4.502250 3.615000 3.606215 4.408863 11 12 13 14 15 11 C 0.000000 12 H 3.414362 0.000000 13 H 2.160691 2.482262 0.000000 14 H 1.088313 4.308337 2.483935 0.000000 15 O 4.497003 4.785263 5.771498 5.390345 0.000000 16 H 4.080548 5.541867 5.912677 4.777353 2.012413 17 H 4.845967 2.465354 4.755320 5.912234 3.617913 18 S 4.850174 4.012898 5.500525 5.827492 1.666086 19 O 4.803895 3.804991 5.076894 5.676767 2.757795 16 17 18 19 16 H 0.000000 17 H 4.929824 0.000000 18 S 3.586880 2.501858 0.000000 19 O 4.526091 2.946657 1.451953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7775109 0.8571138 0.7101500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9804616427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_IRC.chk" B after Tr= -0.000215 -0.000118 -0.000151 Rot= 1.000000 -0.000039 -0.000073 0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667141282993E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-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 0.000373243 0.000368836 -0.004061004 2 6 0.002620963 -0.002503715 -0.004797236 3 6 0.002640610 -0.002865763 -0.005656770 4 6 0.003464862 -0.003193968 -0.005942821 5 1 -0.000022855 0.000048164 0.000209891 6 1 -0.000305352 0.000245932 -0.000302326 7 6 0.000508632 -0.000045069 0.000431197 8 6 -0.000133176 -0.000872867 0.000151086 9 1 -0.000144582 -0.000645372 -0.000034594 10 6 -0.001641305 0.000713983 0.002174894 11 6 -0.001036624 0.000570488 0.002307523 12 1 -0.000170181 -0.000037597 0.000151473 13 1 -0.000269841 0.000128462 0.000348890 14 1 -0.000169616 0.000139030 0.000336853 15 8 0.000392506 0.003470939 -0.001912176 16 1 -0.000168339 -0.000030372 -0.000412582 17 1 0.000214611 -0.000433759 -0.000723704 18 16 -0.000301147 -0.001354380 0.016454947 19 8 -0.005852408 0.006297028 0.001276459 ------------------------------------------------------------------- Cartesian Forces: Max 0.016454947 RMS 0.003077164 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 = 0.000001041 at pt 33 Maximum DWI gradient std dev = 0.003711297 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 = 0.26450 NET REACTION COORDINATE UP TO THIS POINT = 4.51243 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365661 1.895433 0.343849 2 6 0 -0.777372 0.933612 0.290927 3 6 0 -0.527138 -0.355352 0.806132 4 6 0 0.832036 -0.627033 1.330317 5 1 0 -2.127767 2.183686 -0.845589 6 1 0 0.685631 2.143397 1.373109 7 6 0 -1.941136 1.188430 -0.445473 8 6 0 -1.459072 -1.381486 0.584886 9 1 0 1.130896 0.039569 2.154831 10 6 0 -2.585183 -1.135263 -0.200607 11 6 0 -2.829505 0.146190 -0.713829 12 1 0 -1.274090 -2.379202 0.978190 13 1 0 -3.273513 -1.948592 -0.428618 14 1 0 -3.705624 0.323196 -1.334806 15 8 0 1.503774 1.304227 -0.329928 16 1 0 0.198300 2.830516 -0.222675 17 1 0 0.970641 -1.656731 1.689754 18 16 0 1.970417 -0.289716 -0.129169 19 8 0 1.716974 -1.320444 -1.121481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494800 0.000000 3 C 2.465123 1.410490 0.000000 4 C 2.748356 2.471060 1.481868 0.000000 5 H 2.777595 2.162850 3.425917 4.625488 0.000000 6 H 1.106003 2.185194 2.834786 2.774626 3.583218 7 C 2.538543 1.400559 2.439092 3.760295 1.088787 8 C 3.758451 2.431215 1.403710 2.524686 3.899212 9 H 2.703604 2.813350 2.173482 1.101589 4.921244 10 C 4.264861 2.791063 2.420193 3.778811 3.411840 11 C 3.793102 2.416778 2.804054 4.264186 2.158978 12 H 4.622086 3.419619 2.164142 2.762219 4.987472 13 H 5.349470 3.880150 3.406699 4.657886 4.308401 14 H 4.676022 3.404449 3.891892 5.347539 2.488049 15 O 1.448724 2.392999 2.858223 2.633896 3.771929 16 H 1.106047 2.194076 3.425560 3.842922 2.493391 17 H 3.846471 3.423762 2.172031 1.099402 5.547693 18 S 2.752065 3.036998 2.667747 1.881433 4.840050 19 O 3.783531 3.646564 3.111774 2.697267 5.209326 6 7 8 9 10 6 H 0.000000 7 C 3.334533 0.000000 8 C 4.200695 2.810426 0.000000 9 H 2.288109 4.185552 3.345453 0.000000 10 C 4.891259 2.423696 1.394902 4.553851 0.000000 11 C 4.549761 1.395521 2.428691 4.891355 1.401860 12 H 4.944731 3.898687 1.088276 3.608170 2.157756 13 H 5.972052 3.408286 2.154297 5.479581 1.089629 14 H 5.470745 2.157072 3.411473 5.970757 2.160763 15 O 2.067341 3.448793 4.102243 2.812903 4.763130 16 H 1.804481 2.706155 4.597826 3.783075 4.845170 17 H 3.823934 4.597020 2.683282 1.766186 4.060700 18 S 3.134893 4.193473 3.669227 2.455581 4.633955 19 O 4.391451 4.487005 3.605924 3.595461 4.403506 11 12 13 14 15 11 C 0.000000 12 H 3.414652 0.000000 13 H 2.160231 2.482383 0.000000 14 H 1.088360 4.308742 2.483730 0.000000 15 O 4.501748 4.795346 5.780401 5.395372 0.000000 16 H 4.076082 5.545374 5.910649 4.771176 2.011300 17 H 4.844466 2.463149 4.752423 5.910629 3.623620 18 S 4.855007 4.014849 5.508206 5.834952 1.672936 19 O 4.794546 3.804741 5.077361 5.670242 2.749711 16 17 18 19 16 H 0.000000 17 H 4.938551 0.000000 18 S 3.589567 2.485309 0.000000 19 O 4.510510 2.927993 1.453037 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7849140 0.8585400 0.7100538 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1415598328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_IRC.chk" B after Tr= -0.000344 -0.000173 -0.000072 Rot= 1.000000 -0.000029 -0.000078 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680270181304E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.37D-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 0.000180439 0.000247204 -0.003583461 2 6 0.002052889 -0.002045283 -0.004025661 3 6 0.001892043 -0.002348598 -0.004601665 4 6 0.001435974 -0.003068754 -0.002891469 5 1 -0.000027085 0.000014389 0.000135427 6 1 -0.000218802 0.000198230 -0.000287581 7 6 0.000264404 -0.000275108 0.000023559 8 6 -0.000190731 -0.000898912 -0.000340995 9 1 -0.000227415 -0.000584893 0.000085547 10 6 -0.001763799 0.000505802 0.002130197 11 6 -0.001318221 0.000468356 0.002177986 12 1 -0.000122119 -0.000045201 0.000072501 13 1 -0.000294120 0.000125618 0.000375052 14 1 -0.000211555 0.000115683 0.000358113 15 8 0.001543754 0.002178460 -0.001628869 16 1 -0.000115760 -0.000057879 -0.000396244 17 1 0.000045530 -0.000387170 -0.000495412 18 16 0.002264087 -0.000188985 0.012188432 19 8 -0.005189514 0.006047041 0.000704545 ------------------------------------------------------------------- Cartesian Forces: Max 0.012188432 RMS 0.002415122 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 = 0.000000391 at pt 33 Maximum DWI gradient std dev = 0.003715439 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 = 0.26453 NET REACTION COORDINATE UP TO THIS POINT = 4.77696 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.366312 1.895629 0.333952 2 6 0 -0.772092 0.928171 0.280249 3 6 0 -0.522657 -0.361403 0.794432 4 6 0 0.834429 -0.635324 1.324495 5 1 0 -2.128602 2.183794 -0.842431 6 1 0 0.679197 2.149624 1.363976 7 6 0 -1.940602 1.187395 -0.445865 8 6 0 -1.459759 -1.384057 0.583436 9 1 0 1.122986 0.022299 2.160328 10 6 0 -2.590512 -1.134012 -0.194677 11 6 0 -2.833684 0.147351 -0.707669 12 1 0 -1.277579 -2.381184 0.979358 13 1 0 -3.284036 -1.944799 -0.415943 14 1 0 -3.713626 0.326956 -1.322528 15 8 0 1.507882 1.307930 -0.332861 16 1 0 0.195312 2.828131 -0.236280 17 1 0 0.970550 -1.669189 1.675797 18 16 0 1.973643 -0.289483 -0.117629 19 8 0 1.706598 -1.307751 -1.120600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494933 0.000000 3 C 2.469109 1.410532 0.000000 4 C 2.757903 2.473029 1.482458 0.000000 5 H 2.773357 2.162665 3.425844 4.628449 0.000000 6 H 1.106056 2.184640 2.841495 2.789551 3.571153 7 C 2.536053 1.399949 2.438787 3.762616 1.088770 8 C 3.762063 2.431297 1.403033 2.524494 3.900001 9 H 2.723521 2.818975 2.172796 1.101976 4.925591 10 C 4.266261 2.790126 2.418942 3.779787 3.411859 11 C 3.792285 2.415745 2.802853 4.265832 2.159259 12 H 4.627100 3.419956 2.164167 2.761833 4.988204 13 H 5.351287 3.879240 3.405490 4.658927 4.308388 14 H 4.674458 3.403378 3.890712 5.349534 2.488100 15 O 1.446793 2.391318 2.860166 2.641326 3.775025 16 H 1.106330 2.193746 3.427969 3.852273 2.486597 17 H 3.856627 3.425001 2.171814 1.100372 5.549026 18 S 2.749936 3.029859 2.658673 1.870063 4.844672 19 O 3.764801 3.620170 3.087475 2.681665 5.193942 6 7 8 9 10 6 H 0.000000 7 C 3.326373 0.000000 8 C 4.203722 2.811234 0.000000 9 H 2.314441 4.187513 3.336915 0.000000 10 C 4.889035 2.423718 1.395200 4.546775 0.000000 11 C 4.543253 1.395646 2.428957 4.888382 1.401494 12 H 4.950265 3.899438 1.088212 3.596405 2.158144 13 H 5.969894 3.408277 2.154339 5.470694 1.089638 14 H 5.462263 2.156967 3.411771 5.967907 2.160524 15 O 2.067468 3.452440 4.110144 2.831428 4.772736 16 H 1.804255 2.701494 4.599317 3.804866 4.843668 17 H 3.842584 4.597427 2.679731 1.766108 4.057862 18 S 3.133686 4.196453 3.671217 2.451512 4.642270 19 O 4.379739 4.470245 3.596579 3.588053 4.399167 11 12 13 14 15 11 C 0.000000 12 H 3.414822 0.000000 13 H 2.159865 2.482572 0.000000 14 H 1.088397 4.308947 2.483409 0.000000 15 O 4.509614 4.805233 5.792204 5.404248 0.000000 16 H 4.072297 5.548346 5.909231 4.766089 2.010766 17 H 4.842822 2.458871 4.748983 5.908981 3.631345 18 S 4.863061 4.018586 5.520168 5.846093 1.677792 19 O 4.785603 3.803602 5.080236 5.664969 2.738943 16 17 18 19 16 H 0.000000 17 H 4.948022 0.000000 18 S 3.591108 2.475108 0.000000 19 O 4.491273 2.914144 1.454006 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7922618 0.8589439 0.7095604 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2455591784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.691018965850E-01 A.U. after 16 cycles NFock= 15 Conv=0.74D-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 0.000275645 -0.000083327 -0.003262080 2 6 0.001591718 -0.001726375 -0.003419746 3 6 0.001231023 -0.001901844 -0.003555838 4 6 0.000386244 -0.002605646 -0.001270009 5 1 -0.000014626 -0.000016077 0.000057779 6 1 -0.000172517 0.000156312 -0.000272044 7 6 0.000129156 -0.000456657 -0.000255643 8 6 -0.000292263 -0.000839459 -0.000632561 9 1 -0.000257514 -0.000491308 0.000126476 10 6 -0.001878428 0.000347640 0.001989862 11 6 -0.001538122 0.000375703 0.002082099 12 1 -0.000082671 -0.000055642 -0.000003012 13 1 -0.000291082 0.000114055 0.000364804 14 1 -0.000230533 0.000104177 0.000363807 15 8 0.002163016 0.001318985 -0.001067431 16 1 -0.000057111 -0.000092826 -0.000385958 17 1 -0.000030910 -0.000309299 -0.000341722 18 16 0.003416647 0.000423160 0.009246740 19 8 -0.004347670 0.005738430 0.000234476 ------------------------------------------------------------------- Cartesian Forces: Max 0.009246740 RMS 0.002001135 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 = 0.000000083 at pt 32 Maximum DWI gradient std dev = 0.003857729 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 = 0.26492 NET REACTION COORDINATE UP TO THIS POINT = 5.04188 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.367363 1.894853 0.323405 2 6 0 -0.767279 0.922706 0.269564 3 6 0 -0.519341 -0.367166 0.783898 4 6 0 0.834804 -0.643213 1.321401 5 1 0 -2.128942 2.182808 -0.841553 6 1 0 0.672972 2.155478 1.354041 7 6 0 -1.940316 1.185696 -0.447093 8 6 0 -1.460884 -1.386796 0.581122 9 1 0 1.113452 0.006102 2.167109 10 6 0 -2.596996 -1.132975 -0.188254 11 6 0 -2.839154 0.148455 -0.700775 12 1 0 -1.280375 -2.383736 0.978179 13 1 0 -3.296029 -1.941031 -0.402019 14 1 0 -3.723595 0.331008 -1.308313 15 8 0 1.513868 1.310523 -0.334813 16 1 0 0.193765 2.824189 -0.251685 17 1 0 0.968735 -1.680784 1.664531 18 16 0 1.978219 -0.288753 -0.107152 19 8 0 1.696680 -1.293793 -1.120647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495119 0.000000 3 C 2.472859 1.410597 0.000000 4 C 2.766998 2.474901 1.482842 0.000000 5 H 2.769762 2.162536 3.425678 4.631258 0.000000 6 H 1.106134 2.184066 2.847878 2.803557 3.559790 7 C 2.534157 1.399563 2.438420 3.764807 1.088765 8 C 3.765385 2.431452 1.402593 2.524106 3.900305 9 H 2.742858 2.824533 2.172237 1.102034 4.929829 10 C 4.268133 2.789854 2.418304 3.781028 3.411787 11 C 3.792176 2.415303 2.802080 4.267774 2.159354 12 H 4.631425 3.420229 2.164133 2.760652 4.988468 13 H 5.353568 3.878994 3.404915 4.660289 4.308286 14 H 4.673762 3.402882 3.889992 5.351962 2.487960 15 O 1.445395 2.391507 2.863581 2.649765 3.779911 16 H 1.106584 2.193386 3.430116 3.861140 2.480782 17 H 3.865935 3.426054 2.171515 1.101013 5.550081 18 S 2.747431 3.024452 2.652909 1.863814 4.849405 19 O 3.744308 3.593975 3.065400 2.670146 5.176875 6 7 8 9 10 6 H 0.000000 7 C 3.318710 0.000000 8 C 4.206953 2.811547 0.000000 9 H 2.339855 4.189391 3.329073 0.000000 10 C 4.887258 2.423729 1.395391 4.540117 0.000000 11 C 4.537118 1.395755 2.428968 4.885501 1.401207 12 H 4.955937 3.899714 1.088177 3.585427 2.158347 13 H 5.968091 3.408286 2.154414 5.462168 1.089632 14 H 5.454047 2.156913 3.411844 5.964994 2.160325 15 O 2.067192 3.458262 4.118691 2.849817 4.784492 16 H 1.804209 2.697618 4.600415 3.825964 4.842676 17 H 3.860155 4.597635 2.676426 1.766101 4.055533 18 S 3.132575 4.200534 3.675167 2.450923 4.653159 19 O 4.366868 4.453009 3.588158 3.583186 4.396689 11 12 13 14 15 11 C 0.000000 12 H 3.414773 0.000000 13 H 2.159617 2.482700 0.000000 14 H 1.088423 4.308969 2.483212 0.000000 15 O 4.520302 4.814488 5.806224 5.416472 0.000000 16 H 4.069377 5.550508 5.908349 4.762155 2.010166 17 H 4.841571 2.454326 4.746217 5.907882 3.639020 18 S 4.873462 4.023100 5.534860 5.859828 1.680814 19 O 4.778092 3.802092 5.085518 5.661676 2.726430 16 17 18 19 16 H 0.000000 17 H 4.956535 0.000000 18 S 3.591041 2.468941 0.000000 19 O 4.468962 2.904631 1.454834 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7999132 0.8584532 0.7087429 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3102839153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_IRC.chk" B after Tr= -0.000477 -0.000236 -0.000030 Rot= 1.000000 0.000015 -0.000076 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700212111416E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-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 0.000343031 -0.000331962 -0.002969457 2 6 0.001235546 -0.001503875 -0.002951355 3 6 0.000757987 -0.001560213 -0.002739051 4 6 -0.000063280 -0.002048182 -0.000590522 5 1 0.000000389 -0.000037925 -0.000005378 6 1 -0.000151470 0.000126547 -0.000254951 7 6 0.000047156 -0.000576043 -0.000441923 8 6 -0.000393180 -0.000750336 -0.000732030 9 1 -0.000245828 -0.000383845 0.000116399 10 6 -0.001912030 0.000250463 0.001835706 11 6 -0.001661436 0.000317230 0.001991641 12 1 -0.000059041 -0.000061872 -0.000051639 13 1 -0.000272983 0.000100044 0.000337462 14 1 -0.000233068 0.000097433 0.000358704 15 8 0.002497085 0.000791809 -0.000478729 16 1 -0.000016547 -0.000117856 -0.000369805 17 1 -0.000050464 -0.000232492 -0.000239551 18 16 0.003635895 0.000556829 0.007318093 19 8 -0.003457763 0.005364246 -0.000133615 ------------------------------------------------------------------- Cartesian Forces: Max 0.007318093 RMS 0.001717912 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 = 0.004226773 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 = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 5.30717 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.368672 1.893261 0.312445 2 6 0 -0.762971 0.917214 0.258916 3 6 0 -0.517048 -0.372625 0.774479 4 6 0 0.834108 -0.650171 1.319547 5 1 0 -2.128699 2.180832 -0.842932 6 1 0 0.666436 2.161153 1.343638 7 6 0 -1.940237 1.183442 -0.449063 8 6 0 -1.462489 -1.389565 0.578383 9 1 0 1.103393 -0.007910 2.173565 10 6 0 -2.604381 -1.132074 -0.181459 11 6 0 -2.845698 0.149531 -0.693262 12 1 0 -1.282775 -2.386694 0.975287 13 1 0 -3.308863 -1.937387 -0.387455 14 1 0 -3.735057 0.335340 -1.292610 15 8 0 1.521375 1.312331 -0.335403 16 1 0 0.193367 2.818911 -0.268498 17 1 0 0.966353 -1.690754 1.655542 18 16 0 1.983413 -0.287937 -0.097490 19 8 0 1.687861 -1.279021 -1.121664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495376 0.000000 3 C 2.476331 1.410662 0.000000 4 C 2.774875 2.476348 1.483157 0.000000 5 H 2.766669 2.162409 3.425432 4.633478 0.000000 6 H 1.106250 2.183395 2.853877 2.816423 3.548839 7 C 2.532745 1.399309 2.438004 3.766578 1.088778 8 C 3.768397 2.431586 1.402311 2.523962 3.900218 9 H 2.760078 2.829319 2.171702 1.101980 4.933180 10 C 4.270320 2.790036 2.418168 3.782652 3.411621 11 C 3.792653 2.415312 2.801700 4.269883 2.159322 12 H 4.635154 3.420409 2.164055 2.759569 4.988367 13 H 5.356117 3.879190 3.404820 4.662081 4.308129 14 H 4.673746 3.402808 3.889685 5.354611 2.487656 15 O 1.444269 2.393235 2.868115 2.657557 3.786149 16 H 1.106822 2.192989 3.431967 3.868717 2.475704 17 H 3.873796 3.426752 2.171225 1.101451 5.550757 18 S 2.744642 3.020272 2.649492 1.860137 4.853862 19 O 3.722942 3.568758 3.046069 2.661552 5.158915 6 7 8 9 10 6 H 0.000000 7 C 3.311260 0.000000 8 C 4.210171 2.811450 0.000000 9 H 2.363164 4.190606 3.322247 0.000000 10 C 4.885643 2.423698 1.395557 4.534034 0.000000 11 C 4.531079 1.395874 2.428820 4.882500 1.400960 12 H 4.961656 3.899603 1.088163 3.576071 2.158420 13 H 5.966383 3.408300 2.154542 5.454329 1.089615 14 H 5.445781 2.156902 3.411814 5.961776 2.160182 15 O 2.066543 3.465875 4.127795 2.865775 4.797987 16 H 1.804279 2.694370 4.601123 3.844832 4.842029 17 H 3.876135 4.597677 2.673998 1.766095 4.054237 18 S 3.131984 4.205186 3.680303 2.451641 4.665562 19 O 4.353828 4.436125 3.581493 3.579924 4.396467 11 12 13 14 15 11 C 0.000000 12 H 3.414561 0.000000 13 H 2.159460 2.482736 0.000000 14 H 1.088439 4.308888 2.483191 0.000000 15 O 4.533376 4.823272 5.821905 5.431467 0.000000 16 H 4.067177 5.551966 5.907804 4.759143 2.009445 17 H 4.840999 2.450645 4.744696 5.907615 3.645605 18 S 4.885349 4.027855 5.550942 5.875175 1.682539 19 O 4.772573 3.801161 5.093110 5.660691 2.713121 16 17 18 19 16 H 0.000000 17 H 4.963519 0.000000 18 S 3.589710 2.464839 0.000000 19 O 4.444598 2.898788 1.455517 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079648 0.8572705 0.7076632 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3486399710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_IRC.chk" B after Tr= -0.000493 -0.000227 -0.000048 Rot= 1.000000 0.000043 -0.000074 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708253972591E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.12D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-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 0.000343456 -0.000454686 -0.002689628 2 6 0.000965230 -0.001327916 -0.002595488 3 6 0.000447751 -0.001302438 -0.002176340 4 6 -0.000240297 -0.001556056 -0.000346053 5 1 0.000009819 -0.000051509 -0.000048057 6 1 -0.000145671 0.000109044 -0.000238403 7 6 -0.000014479 -0.000631992 -0.000557786 8 6 -0.000467774 -0.000653929 -0.000700500 9 1 -0.000218528 -0.000284737 0.000088665 10 6 -0.001865919 0.000198930 0.001704946 11 6 -0.001685645 0.000280305 0.001887404 12 1 -0.000048145 -0.000060738 -0.000071259 13 1 -0.000249670 0.000087631 0.000308770 14 1 -0.000224096 0.000090680 0.000345720 15 8 0.002621988 0.000505694 0.000066293 16 1 0.000007205 -0.000131666 -0.000349209 17 1 -0.000049652 -0.000170719 -0.000167021 18 16 0.003424916 0.000428521 0.005960070 19 8 -0.002610487 0.004925578 -0.000422124 ------------------------------------------------------------------- Cartesian Forces: Max 0.005960070 RMS 0.001496140 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 = 0.004556027 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 = 0.26546 NET REACTION COORDINATE UP TO THIS POINT = 5.57263 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370020 1.891148 0.301225 2 6 0 -0.759129 0.911715 0.248219 3 6 0 -0.515538 -0.377810 0.765830 4 6 0 0.832833 -0.656145 1.318119 5 1 0 -2.128071 2.178086 -0.846195 6 1 0 0.659118 2.166988 1.332952 7 6 0 -1.940371 1.180783 -0.451670 8 6 0 -1.464557 -1.392271 0.575603 9 1 0 1.093333 -0.019460 2.178945 10 6 0 -2.612419 -1.131222 -0.174270 11 6 0 -2.853044 0.150594 -0.685260 12 1 0 -1.285114 -2.389808 0.971596 13 1 0 -3.322202 -1.933832 -0.372359 14 1 0 -3.747565 0.339851 -1.275798 15 8 0 1.530048 1.313685 -0.334399 16 1 0 0.193756 2.812606 -0.286482 17 1 0 0.963831 -1.699012 1.648495 18 16 0 1.988797 -0.287312 -0.088500 19 8 0 1.680515 -1.263818 -1.123651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495686 0.000000 3 C 2.479565 1.410721 0.000000 4 C 2.781541 2.477341 1.483441 0.000000 5 H 2.763939 2.162275 3.425126 4.635091 0.000000 6 H 1.106402 2.182609 2.859622 2.828511 3.537969 7 C 2.531674 1.399133 2.437553 3.767906 1.088804 8 C 3.771180 2.431699 1.402125 2.524126 3.899898 9 H 2.774786 2.833091 2.171122 1.101930 4.935394 10 C 4.272676 2.790479 2.418332 3.784533 3.411392 11 C 3.793524 2.415609 2.801572 4.272007 2.159215 12 H 4.638475 3.420525 2.163960 2.758870 4.988045 13 H 5.358796 3.879639 3.405002 4.664174 4.307939 14 H 4.674187 3.402999 3.889637 5.357281 2.487253 15 O 1.443311 2.396113 2.873340 2.664049 3.793541 16 H 1.107047 2.192551 3.433542 3.874971 2.471188 17 H 3.880335 3.427136 2.170992 1.101763 5.551146 18 S 2.741899 3.016976 2.647596 1.857651 4.858074 19 O 3.701551 3.544974 3.029489 2.655197 5.140915 6 7 8 9 10 6 H 0.000000 7 C 3.303758 0.000000 8 C 4.213300 2.811102 0.000000 9 H 2.384282 4.190952 3.316341 0.000000 10 C 4.883939 2.423627 1.395723 4.528381 0.000000 11 C 4.524854 1.396004 2.428601 4.879188 1.400736 12 H 4.967393 3.899252 1.088159 3.568367 2.158423 13 H 5.964538 3.408310 2.154707 5.447102 1.089593 14 H 5.437174 2.156920 3.411752 5.958073 2.160086 15 O 2.065600 3.474942 4.137386 2.878349 4.812822 16 H 1.804425 2.691585 4.601541 3.861109 4.841590 17 H 3.890806 4.597641 2.672500 1.766082 4.053939 18 S 3.132436 4.210172 3.686139 2.452531 4.678753 19 O 4.341495 4.420232 3.577073 3.577758 4.398658 11 12 13 14 15 11 C 0.000000 12 H 3.414266 0.000000 13 H 2.159363 2.482712 0.000000 14 H 1.088449 4.308768 2.483298 0.000000 15 O 4.548339 4.831834 5.838848 5.448650 0.000000 16 H 4.065504 5.552920 5.907454 4.756813 2.008666 17 H 4.841073 2.448090 4.744372 5.908105 3.650865 18 S 4.898092 4.032714 5.567613 5.891422 1.683481 19 O 4.769267 3.801693 5.102994 5.662063 2.699830 16 17 18 19 16 H 0.000000 17 H 4.969090 0.000000 18 S 3.587598 2.461829 0.000000 19 O 4.419111 2.896174 1.456070 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8162974 0.8555639 0.7063600 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3663769400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715359480420E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.26D-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=6.09D-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 0.000297943 -0.000482510 -0.002425915 2 6 0.000759032 -0.001173560 -0.002322246 3 6 0.000251534 -0.001098358 -0.001800787 4 6 -0.000308407 -0.001180179 -0.000273910 5 1 0.000012366 -0.000058589 -0.000072690 6 1 -0.000147717 0.000099865 -0.000224095 7 6 -0.000068703 -0.000639063 -0.000621600 8 6 -0.000514595 -0.000555184 -0.000597870 9 1 -0.000189445 -0.000205432 0.000059888 10 6 -0.001769183 0.000174116 0.001602601 11 6 -0.001632034 0.000251316 0.001762911 12 1 -0.000044608 -0.000054013 -0.000070010 13 1 -0.000225788 0.000078312 0.000284833 14 1 -0.000207513 0.000082488 0.000326301 15 8 0.002600740 0.000363756 0.000546031 16 1 0.000020712 -0.000137664 -0.000326764 17 1 -0.000045311 -0.000125417 -0.000115123 18 16 0.003063268 0.000214796 0.004905920 19 8 -0.001852291 0.004445320 -0.000637473 ------------------------------------------------------------------- Cartesian Forces: Max 0.004905920 RMS 0.001310189 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 = 0.005022739 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 = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 5.83815 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371223 1.888786 0.289845 2 6 0 -0.755705 0.906254 0.237378 3 6 0 -0.514603 -0.382728 0.757635 4 6 0 0.831201 -0.661301 1.316709 5 1 0 -2.127326 2.174786 -0.850904 6 1 0 0.650686 2.173281 1.322070 7 6 0 -1.940746 1.177859 -0.454814 8 6 0 -1.467057 -1.394831 0.573072 9 1 0 1.083493 -0.028788 2.183030 10 6 0 -2.620923 -1.130354 -0.166626 11 6 0 -2.860929 0.151634 -0.676916 12 1 0 -1.287640 -2.392827 0.967917 13 1 0 -3.335883 -1.930291 -0.356623 14 1 0 -3.760712 0.344401 -1.258260 15 8 0 1.539576 1.314824 -0.331651 16 1 0 0.194679 2.805527 -0.305507 17 1 0 0.961224 -1.705812 1.643003 18 16 0 1.994151 -0.287000 -0.080146 19 8 0 1.674848 -1.248514 -1.126554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496024 0.000000 3 C 2.482597 1.410770 0.000000 4 C 2.787287 2.477994 1.483696 0.000000 5 H 2.761494 2.162146 3.424785 4.636250 0.000000 6 H 1.106582 2.181708 2.865251 2.840328 3.526920 7 C 2.530837 1.399007 2.437078 3.768885 1.088836 8 C 3.773808 2.431811 1.401994 2.524491 3.899465 9 H 2.787215 2.835933 2.170469 1.101924 4.936583 10 C 4.275103 2.791062 2.418634 3.786483 3.411133 11 C 3.794618 2.416061 2.801558 4.274018 2.159071 12 H 4.641531 3.420610 2.163863 2.758501 4.987611 13 H 5.361520 3.880224 3.405311 4.666365 4.307734 14 H 4.674895 3.403334 3.889701 5.359810 2.486805 15 O 1.442477 2.399800 2.878867 2.669073 3.802017 16 H 1.107261 2.192075 3.434868 3.880160 2.467185 17 H 3.885907 3.427319 2.170828 1.101988 5.551374 18 S 2.739495 3.014364 2.646675 1.855736 4.862205 19 O 3.680798 3.522914 3.015534 2.650677 5.123621 6 7 8 9 10 6 H 0.000000 7 C 3.296013 0.000000 8 C 4.216308 2.810634 0.000000 9 H 2.403681 4.190494 3.311095 0.000000 10 C 4.881971 2.423539 1.395889 4.522945 0.000000 11 C 4.518233 1.396138 2.428354 4.875480 1.400533 12 H 4.973114 3.898782 1.088158 3.561945 2.158395 13 H 5.962385 3.408319 2.154891 5.440261 1.089571 14 H 5.428014 2.156955 3.411679 5.953829 2.160020 15 O 2.064429 3.485193 4.147360 2.887373 4.828652 16 H 1.804629 2.689170 4.601769 3.875068 4.841287 17 H 3.904714 4.597589 2.671706 1.766067 4.054342 18 S 3.134340 4.215401 3.692418 2.453149 4.692296 19 O 4.330513 4.405796 3.575151 3.576420 4.403303 11 12 13 14 15 11 C 0.000000 12 H 3.413941 0.000000 13 H 2.159301 2.482669 0.000000 14 H 1.088453 4.308638 2.483475 0.000000 15 O 4.564719 4.840320 5.856747 5.467484 0.000000 16 H 4.064213 5.553535 5.907237 4.754997 2.007891 17 H 4.841589 2.446450 4.744894 5.909093 3.654859 18 S 4.911246 4.037709 5.584452 5.908052 1.683964 19 O 4.768214 3.804286 5.115177 5.665690 2.687167 16 17 18 19 16 H 0.000000 17 H 4.973577 0.000000 18 S 3.585054 2.459514 0.000000 19 O 4.393207 2.896347 1.456514 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8247349 0.8534552 0.7048592 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3656931216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_IRC.chk" B after Tr= -0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000101 -0.000075 0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721673150273E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-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=6.11D-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=6.03D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232317 -0.000455563 -0.002182787 2 6 0.000598805 -0.001032779 -0.002100779 3 6 0.000127821 -0.000928759 -0.001540459 4 6 -0.000331361 -0.000915525 -0.000270757 5 1 0.000010199 -0.000061110 -0.000084706 6 1 -0.000152314 0.000094954 -0.000212930 7 6 -0.000116840 -0.000616441 -0.000649161 8 6 -0.000541011 -0.000456249 -0.000464771 9 1 -0.000162659 -0.000148015 0.000035458 10 6 -0.001648367 0.000163759 0.001520750 11 6 -0.001529229 0.000224117 0.001620381 12 1 -0.000044522 -0.000044484 -0.000057036 13 1 -0.000202964 0.000071888 0.000265857 14 1 -0.000186835 0.000073209 0.000301744 15 8 0.002486842 0.000297898 0.000950254 16 1 0.000028940 -0.000139398 -0.000303832 17 1 -0.000041971 -0.000093980 -0.000080455 18 16 0.002676247 0.000014936 0.004034902 19 8 -0.001203096 0.003951543 -0.000781673 ------------------------------------------------------------------- Cartesian Forces: Max 0.004034902 RMS 0.001151325 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 = 0.005775884 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 = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 6.10370 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372157 1.886366 0.278376 2 6 0 -0.752664 0.900878 0.226361 3 6 0 -0.514094 -0.387370 0.749692 4 6 0 0.829325 -0.665875 1.315083 5 1 0 -2.126680 2.171100 -0.856696 6 1 0 0.640971 2.180233 1.311019 7 6 0 -1.941383 1.174771 -0.458409 8 6 0 -1.469967 -1.397167 0.570997 9 1 0 1.074000 -0.036388 2.185844 10 6 0 -2.629759 -1.129421 -0.158477 11 6 0 -2.869132 0.152636 -0.668393 12 1 0 -1.290518 -2.395550 0.964843 13 1 0 -3.349811 -1.926694 -0.340127 14 1 0 -3.774144 0.348860 -1.240388 15 8 0 1.549695 1.315891 -0.327091 16 1 0 0.195991 2.797846 -0.325484 17 1 0 0.958484 -1.711535 1.638581 18 16 0 1.999370 -0.287015 -0.072446 19 8 0 1.670950 -1.233390 -1.130260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496366 0.000000 3 C 2.485448 1.410806 0.000000 4 C 2.792436 2.478451 1.483916 0.000000 5 H 2.759284 2.162035 3.424425 4.637135 0.000000 6 H 1.106784 2.180699 2.870861 2.852336 3.515532 7 C 2.530155 1.398922 2.436586 3.769626 1.088869 8 C 3.776326 2.431936 1.401898 2.524916 3.898988 9 H 2.797856 2.838087 2.169737 1.101972 4.937043 10 C 4.277535 2.791720 2.418977 3.788340 3.410870 11 C 3.795806 2.416586 2.801567 4.275830 2.158909 12 H 4.644408 3.420684 2.163772 2.758293 4.987129 13 H 5.364235 3.880883 3.405660 4.668466 4.307529 14 H 4.675722 3.403737 3.889780 5.362094 2.486346 15 O 1.441745 2.404039 2.884404 2.672652 3.811509 16 H 1.107464 2.191567 3.435961 3.884577 2.463696 17 H 3.890865 3.427404 2.170719 1.102152 5.551531 18 S 2.737606 3.012319 2.646410 1.854124 4.866381 19 O 3.661146 3.502774 3.004062 2.647662 5.107580 6 7 8 9 10 6 H 0.000000 7 C 3.287915 0.000000 8 C 4.219180 2.810121 0.000000 9 H 2.422031 4.189453 3.306240 0.000000 10 C 4.879641 2.423452 1.396043 4.517564 0.000000 11 C 4.511102 1.396271 2.428093 4.871415 1.400351 12 H 4.978782 3.898265 1.088157 3.556323 2.158355 13 H 5.959821 3.408335 2.155077 5.433589 1.089549 14 H 5.418196 2.156996 3.411592 5.949116 2.159968 15 O 2.063074 3.496397 4.157597 2.893058 4.845185 16 H 1.804881 2.687082 4.601873 3.887229 4.841093 17 H 3.918414 4.597539 2.671318 1.766058 4.055091 18 S 3.137919 4.220820 3.699021 2.453364 4.705941 19 O 4.321287 4.393128 3.575816 3.575711 4.410359 11 12 13 14 15 11 C 0.000000 12 H 3.413610 0.000000 13 H 2.159264 2.482632 0.000000 14 H 1.088453 4.308507 2.483681 0.000000 15 O 4.582105 4.848783 5.875346 5.487489 0.000000 16 H 4.063213 5.553919 5.907132 4.753584 2.007165 17 H 4.842304 2.445365 4.745839 5.910285 3.657692 18 S 4.924506 4.042926 5.601244 5.924685 1.684150 19 O 4.769353 3.809247 5.129622 5.671392 2.675559 16 17 18 19 16 H 0.000000 17 H 4.977295 0.000000 18 S 3.582259 2.457705 0.000000 19 O 4.367383 2.898744 1.456865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8331235 0.8510336 0.7031820 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3477322935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_IRC.chk" B after Tr= -0.000540 -0.000146 -0.000082 Rot= 1.000000 0.000128 -0.000075 0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727308644893E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.93D-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 0.000164768 -0.000403925 -0.001962349 2 6 0.000472229 -0.000904971 -0.001907832 3 6 0.000047733 -0.000785210 -0.001345361 4 6 -0.000332165 -0.000739474 -0.000297258 5 1 0.000006060 -0.000060805 -0.000089091 6 1 -0.000156148 0.000091519 -0.000205027 7 6 -0.000155886 -0.000579415 -0.000652897 8 6 -0.000554607 -0.000360659 -0.000325234 9 1 -0.000138769 -0.000109755 0.000016410 10 6 -0.001520779 0.000161361 0.001449513 11 6 -0.001401339 0.000197903 0.001466609 12 1 -0.000045801 -0.000034181 -0.000039130 13 1 -0.000181707 0.000067650 0.000250101 14 1 -0.000164891 0.000063758 0.000273697 15 8 0.002317846 0.000270113 0.001272116 16 1 0.000034530 -0.000139297 -0.000280860 17 1 -0.000039783 -0.000073230 -0.000060051 18 16 0.002316620 -0.000130228 0.003298352 19 8 -0.000667913 0.003468847 -0.000861708 ------------------------------------------------------------------- Cartesian Forces: Max 0.003468847 RMS 0.001015735 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 = 0.006837277 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 = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 6.36926 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372756 1.884007 0.266872 2 6 0 -0.749979 0.895627 0.215201 3 6 0 -0.513917 -0.391728 0.741915 4 6 0 0.827282 -0.670103 1.313091 5 1 0 -2.126241 2.167141 -0.863311 6 1 0 0.629954 2.187942 1.299793 7 6 0 -1.942276 1.171588 -0.462387 8 6 0 -1.473278 -1.399214 0.569522 9 1 0 1.064950 -0.042838 2.187507 10 6 0 -2.638832 -1.128382 -0.149811 11 6 0 -2.877476 0.153586 -0.659851 12 1 0 -1.293857 -2.397838 0.962765 13 1 0 -3.363917 -1.922983 -0.322817 14 1 0 -3.787562 0.353136 -1.222565 15 8 0 1.560176 1.316974 -0.320744 16 1 0 0.197605 2.789674 -0.346313 17 1 0 0.955572 -1.716579 1.634696 18 16 0 2.004409 -0.287303 -0.065429 19 8 0 1.668818 -1.218671 -1.134626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496696 0.000000 3 C 2.488137 1.410828 0.000000 4 C 2.797257 2.478835 1.484099 0.000000 5 H 2.757257 2.161952 3.424055 4.637886 0.000000 6 H 1.107002 2.179595 2.876520 2.864880 3.503722 7 C 2.529572 1.398876 2.436086 3.770226 1.088903 8 C 3.778754 2.432077 1.401828 2.525287 3.898495 9 H 2.807259 2.839837 2.168935 1.102067 4.937125 10 C 4.279927 2.792420 2.419317 3.789992 3.410617 11 C 3.796996 2.417143 2.801557 4.277404 2.158739 12 H 4.647156 3.420755 2.163690 2.758084 4.986627 13 H 5.366901 3.881584 3.406008 4.670337 4.307330 14 H 4.676562 3.404171 3.889827 5.364080 2.485893 15 O 1.441106 2.408649 2.889770 2.674888 3.821889 16 H 1.107657 2.191033 3.436833 3.888466 2.460711 17 H 3.895490 3.427462 2.170642 1.102271 5.551658 18 S 2.736294 3.010769 2.646635 1.852696 4.870645 19 O 3.642881 3.484662 2.994925 2.645832 5.093114 6 7 8 9 10 6 H 0.000000 7 C 3.279424 0.000000 8 C 4.221915 2.809595 0.000000 9 H 2.440007 4.188100 3.301550 0.000000 10 C 4.876917 2.423377 1.396175 4.512146 0.000000 11 C 4.503429 1.396395 2.427821 4.867108 1.400190 12 H 4.984377 3.897731 1.088155 3.551055 2.158309 13 H 5.956809 3.408359 2.155253 5.426926 1.089527 14 H 5.407703 2.157038 3.411483 5.944094 2.159925 15 O 2.061562 3.508329 4.167985 2.895800 4.862165 16 H 1.805179 2.685287 4.601889 3.898160 4.840986 17 H 3.932362 4.597478 2.671073 1.766062 4.055882 18 S 3.143214 4.226377 3.705917 2.453175 4.719557 19 O 4.314005 4.382379 3.579035 3.575445 4.419712 11 12 13 14 15 11 C 0.000000 12 H 3.413281 0.000000 13 H 2.159248 2.482610 0.000000 14 H 1.088451 4.308374 2.483896 0.000000 15 O 4.600132 4.857235 5.894405 5.508227 0.000000 16 H 4.062436 5.554135 5.907125 4.752483 2.006514 17 H 4.843007 2.444491 4.746835 5.911428 3.659472 18 S 4.937663 4.048469 5.617884 5.941048 1.684112 19 O 4.772555 3.816665 5.146213 5.678943 2.665277 16 17 18 19 16 H 0.000000 17 H 4.980485 0.000000 18 S 3.579276 2.456281 0.000000 19 O 4.341973 2.902719 1.457137 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8413488 0.8483675 0.7013496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3135654788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732361130951E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-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 0.000105396 -0.000346065 -0.001764443 2 6 0.000371856 -0.000791818 -0.001730206 3 6 -0.000006326 -0.000664771 -0.001186763 4 6 -0.000320185 -0.000627861 -0.000334787 5 1 0.000001961 -0.000058973 -0.000089248 6 1 -0.000157478 0.000087952 -0.000199861 7 6 -0.000182952 -0.000537441 -0.000641563 8 6 -0.000560444 -0.000272475 -0.000192893 9 1 -0.000117668 -0.000086221 0.000002449 10 6 -0.001395937 0.000163581 0.001381410 11 6 -0.001264571 0.000174032 0.001309504 12 1 -0.000047477 -0.000024295 -0.000020470 13 1 -0.000162207 0.000064970 0.000235889 14 1 -0.000143592 0.000054971 0.000243971 15 8 0.002117589 0.000260393 0.001508512 16 1 0.000038641 -0.000138619 -0.000257911 17 1 -0.000038006 -0.000060324 -0.000050367 18 16 0.002003798 -0.000213591 0.002676538 19 8 -0.000242398 0.003016556 -0.000889762 ------------------------------------------------------------------- Cartesian Forces: Max 0.003016556 RMS 0.000900531 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 = 0.008188078 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 = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 6.63484 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.373000 1.881768 0.255379 2 6 0 -0.747626 0.890517 0.203976 3 6 0 -0.514013 -0.395811 0.734286 4 6 0 0.825132 -0.674196 1.310635 5 1 0 -2.126021 2.162985 -0.870577 6 1 0 0.617737 2.196419 1.288363 7 6 0 -1.943391 1.168350 -0.466689 8 6 0 -1.476989 -1.400929 0.568738 9 1 0 1.056418 -0.048694 2.188187 10 6 0 -2.648072 -1.127205 -0.140651 11 6 0 -2.885820 0.154483 -0.651434 12 1 0 -1.297735 -2.399610 0.961908 13 1 0 -3.378139 -1.919107 -0.304717 14 1 0 -3.800728 0.357182 -1.205123 15 8 0 1.570806 1.318119 -0.312731 16 1 0 0.199466 2.781075 -0.367870 17 1 0 0.952488 -1.721306 1.630848 18 16 0 2.009262 -0.287776 -0.059104 19 8 0 1.668377 -1.204514 -1.139496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497004 0.000000 3 C 2.490684 1.410831 0.000000 4 C 2.801953 2.479231 1.484246 0.000000 5 H 2.755353 2.161901 3.423682 4.638598 0.000000 6 H 1.107229 2.178415 2.882276 2.878184 3.491468 7 C 2.529034 1.398870 2.435583 3.770753 1.088934 8 C 3.781105 2.432231 1.401782 2.525533 3.897994 9 H 2.815934 2.841440 2.168079 1.102199 4.937153 10 C 4.282246 2.793146 2.419641 3.791385 3.410378 11 C 3.798122 2.417715 2.801520 4.278737 2.158564 12 H 4.649810 3.420821 2.163617 2.757757 4.986114 13 H 5.369488 3.882313 3.406344 4.671901 4.307142 14 H 4.677332 3.404621 3.889833 5.365758 2.485456 15 O 1.440551 2.413494 2.894869 2.675942 3.832952 16 H 1.107839 2.190480 3.437500 3.892009 2.458178 17 H 3.899982 3.427531 2.170573 1.102359 5.551763 18 S 2.735539 3.009654 2.647273 1.851396 4.874965 19 O 3.626129 3.468593 2.987957 2.644890 5.080337 6 7 8 9 10 6 H 0.000000 7 C 3.270552 0.000000 8 C 4.224530 2.809063 0.000000 9 H 2.458181 4.186695 3.296863 0.000000 10 C 4.873815 2.423314 1.396279 4.506653 0.000000 11 C 4.495245 1.396506 2.427536 4.862712 1.400053 12 H 4.989898 3.897191 1.088153 3.545786 2.158255 13 H 5.953359 3.408391 2.155413 5.420176 1.089507 14 H 5.396583 2.157077 3.411349 5.938952 2.159889 15 O 2.059916 3.520754 4.178428 2.896094 4.879359 16 H 1.805514 2.683744 4.601836 3.908373 4.840946 17 H 3.946888 4.597379 2.670783 1.766086 4.056501 18 S 3.150116 4.232008 3.713117 2.452628 4.733081 19 O 4.308676 4.373559 3.584686 3.575456 4.431185 11 12 13 14 15 11 C 0.000000 12 H 3.412958 0.000000 13 H 2.159252 2.482601 0.000000 14 H 1.088446 4.308236 2.484110 0.000000 15 O 4.618471 4.865669 5.913692 5.529298 0.000000 16 H 4.061820 5.554225 5.907196 4.751611 2.005955 17 H 4.843553 2.443579 4.747618 5.912352 3.660317 18 S 4.950583 4.054446 5.634328 5.956955 1.683885 19 O 4.777634 3.826483 5.164768 5.688085 2.656451 16 17 18 19 16 H 0.000000 17 H 4.983308 0.000000 18 S 3.576108 2.455140 0.000000 19 O 4.317178 2.907641 1.457346 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8493357 0.8455127 0.6993857 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2645351276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736910501524E-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=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-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 0.000058428 -0.000291942 -0.001587531 2 6 0.000292998 -0.000694347 -0.001562446 3 6 -0.000044262 -0.000566112 -0.001049975 4 6 -0.000300502 -0.000560088 -0.000372233 5 1 -0.000001048 -0.000056416 -0.000087152 6 1 -0.000155646 0.000083458 -0.000196524 7 6 -0.000196926 -0.000495454 -0.000620750 8 6 -0.000560696 -0.000194806 -0.000075128 9 1 -0.000099250 -0.000072990 -0.000007143 10 6 -0.001278192 0.000168728 0.001312125 11 6 -0.001128647 0.000153781 0.001155992 12 1 -0.000049093 -0.000015414 -0.000003359 13 1 -0.000144527 0.000063371 0.000222159 14 1 -0.000123959 0.000047355 0.000214238 15 8 0.001901359 0.000257500 0.001661287 16 1 0.000041725 -0.000137780 -0.000235018 17 1 -0.000036057 -0.000052868 -0.000047700 18 16 0.001740420 -0.000244264 0.002159011 19 8 0.000083872 0.002608290 -0.000879853 ------------------------------------------------------------------- Cartesian Forces: Max 0.002608290 RMS 0.000802684 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 = 0.009799448 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 6.90044 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372904 1.879661 0.243934 2 6 0 -0.745570 0.885544 0.192779 3 6 0 -0.514339 -0.399648 0.726826 4 6 0 0.822929 -0.678323 1.307673 5 1 0 -2.125963 2.158679 -0.878376 6 1 0 0.604499 2.205606 1.276695 7 6 0 -1.944669 1.165080 -0.471265 8 6 0 -1.481098 -1.402296 0.568686 9 1 0 1.048444 -0.054427 2.188066 10 6 0 -2.657431 -1.125858 -0.131046 11 6 0 -2.894059 0.155341 -0.643256 12 1 0 -1.302200 -2.400837 0.962372 13 1 0 -3.392431 -1.915017 -0.285907 14 1 0 -3.813467 0.360995 -1.188323 15 8 0 1.581390 1.319343 -0.303251 16 1 0 0.201530 2.772091 -0.390011 17 1 0 0.949264 -1.726012 1.626635 18 16 0 2.013942 -0.288344 -0.053446 19 8 0 1.669498 -1.190996 -1.144726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497287 0.000000 3 C 2.493117 1.410813 0.000000 4 C 2.806661 2.479689 1.484362 0.000000 5 H 2.753501 2.161880 3.423308 4.639327 0.000000 6 H 1.107462 2.177182 2.888166 2.892355 3.478786 7 C 2.528494 1.398904 2.435085 3.771253 1.088965 8 C 3.783388 2.432389 1.401760 2.525624 3.897483 9 H 2.824305 2.843097 2.167185 1.102359 4.937384 10 C 4.284470 2.793888 2.419951 3.792506 3.410152 11 C 3.799136 2.418296 2.801464 4.279850 2.158382 12 H 4.652395 3.420878 2.163553 2.757256 4.985591 13 H 5.371970 3.883060 3.406668 4.673133 4.306966 14 H 4.677971 3.405082 3.889810 5.367155 2.485036 15 O 1.440072 2.418465 2.899668 2.676006 3.844440 16 H 1.108010 2.189909 3.437982 3.895333 2.456013 17 H 3.904475 3.427627 2.170491 1.102428 5.551839 18 S 2.735267 3.008911 2.648286 1.850200 4.879266 19 O 3.610882 3.454489 2.982966 2.644574 5.069199 6 7 8 9 10 6 H 0.000000 7 C 3.261336 0.000000 8 C 4.227049 2.808525 0.000000 9 H 2.476980 4.185447 3.292070 0.000000 10 C 4.870376 2.423257 1.396353 4.501083 0.000000 11 C 4.486614 1.396601 2.427240 4.858366 1.399937 12 H 4.995359 3.896644 1.088153 3.540267 2.158190 13 H 5.949513 3.408426 2.155553 5.413290 1.089486 14 H 5.384916 2.157112 3.411190 5.933865 2.159858 15 O 2.058157 3.533429 4.188845 2.894466 4.896556 16 H 1.805879 2.682398 4.601721 3.918283 4.840942 17 H 3.962188 4.597221 2.670338 1.766136 4.056830 18 S 3.158416 4.237642 3.720651 2.451791 4.746491 19 O 4.305161 4.366560 3.592587 3.575611 4.444558 11 12 13 14 15 11 C 0.000000 12 H 3.412638 0.000000 13 H 2.159272 2.482597 0.000000 14 H 1.088441 4.308093 2.484322 0.000000 15 O 4.636825 4.874077 5.932983 5.550339 0.000000 16 H 4.061303 5.554216 5.907315 4.750883 2.005497 17 H 4.843864 2.442483 4.748037 5.912968 3.660359 18 S 4.963185 4.060949 5.650573 5.972293 1.683496 19 O 4.784364 3.838562 5.185065 5.698550 2.649084 16 17 18 19 16 H 0.000000 17 H 4.985869 0.000000 18 S 3.572726 2.454201 0.000000 19 O 4.293085 2.912974 1.457503 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570440 0.8425160 0.6973166 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2023467802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_IRC.chk" B after Tr= -0.000577 -0.000101 -0.000110 Rot= 1.000000 0.000186 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741022163067E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-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 0.000024597 -0.000245990 -0.001429436 2 6 0.000232000 -0.000612288 -0.001403282 3 6 -0.000071312 -0.000487129 -0.000928060 4 6 -0.000276550 -0.000520075 -0.000402729 5 1 -0.000002664 -0.000053593 -0.000083834 6 1 -0.000150689 0.000077794 -0.000194018 7 6 -0.000198941 -0.000455587 -0.000593865 8 6 -0.000555938 -0.000129204 0.000024364 9 1 -0.000083421 -0.000066384 -0.000013240 10 6 -0.001168681 0.000175477 0.001239969 11 6 -0.000998827 0.000137772 0.001011142 12 1 -0.000050361 -0.000007784 0.000011108 13 1 -0.000128575 0.000062500 0.000208417 14 1 -0.000106395 0.000041074 0.000185798 15 8 0.001679849 0.000254904 0.001737332 16 1 0.000043958 -0.000136729 -0.000212333 17 1 -0.000033711 -0.000048887 -0.000048938 18 16 0.001521018 -0.000237321 0.001736596 19 8 0.000324643 0.002251451 -0.000844992 ------------------------------------------------------------------- Cartesian Forces: Max 0.002251451 RMS 0.000719006 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 = 0.011632425 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 7.16607 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372506 1.877669 0.232559 2 6 0 -0.743774 0.880687 0.181700 3 6 0 -0.514865 -0.403285 0.719567 4 6 0 0.820714 -0.682614 1.304204 5 1 0 -2.125975 2.154251 -0.886623 6 1 0 0.590457 2.215399 1.264753 7 6 0 -1.946044 1.161788 -0.476070 8 6 0 -1.485596 -1.403317 0.569367 9 1 0 1.041036 -0.060404 2.187324 10 6 0 -2.666868 -1.124316 -0.121054 11 6 0 -2.902114 0.156179 -0.635398 12 1 0 -1.307278 -2.401527 0.964159 13 1 0 -3.406758 -1.910666 -0.266491 14 1 0 -3.825660 0.364604 -1.172344 15 8 0 1.591762 1.320642 -0.292554 16 1 0 0.203765 2.762743 -0.412587 17 1 0 0.945947 -1.730920 1.621773 18 16 0 2.018472 -0.288924 -0.048402 19 8 0 1.672021 -1.178120 -1.150202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497544 0.000000 3 C 2.495467 1.410774 0.000000 4 C 2.811470 2.480232 1.484452 0.000000 5 H 2.751631 2.161888 3.422939 4.640098 0.000000 6 H 1.107695 2.175921 2.894213 2.907414 3.465712 7 C 2.527907 1.398976 2.434599 3.771757 1.088996 8 C 3.785611 2.432542 1.401764 2.525562 3.896959 9 H 2.832695 2.844947 2.166266 1.102537 4.937996 10 C 4.286577 2.794636 2.420257 3.793374 3.409936 11 C 3.800001 2.418883 2.801407 4.280780 2.158194 12 H 4.654936 3.420923 2.163496 2.756563 4.985055 13 H 5.374325 3.883814 3.406986 4.674047 4.306799 14 H 4.678431 3.405555 3.889774 5.368310 2.484634 15 O 1.439656 2.423469 2.904168 2.675292 3.856085 16 H 1.108171 2.189324 3.438304 3.898523 2.454111 17 H 3.909049 3.427748 2.170384 1.102487 5.551875 18 S 2.735374 3.008478 2.649651 1.849097 4.883458 19 O 3.597028 3.442196 2.979744 2.644685 5.059540 6 7 8 9 10 6 H 0.000000 7 C 3.251830 0.000000 8 C 4.229499 2.807974 0.000000 9 H 2.496685 4.184503 3.287106 0.000000 10 C 4.866654 2.423199 1.396398 4.495450 0.000000 11 C 4.477612 1.396677 2.426934 4.854183 1.399841 12 H 5.000776 3.896088 1.088155 3.534341 2.158111 13 H 5.945322 3.408458 2.155674 5.406251 1.089466 14 H 5.372800 2.157141 3.411013 5.928974 2.159836 15 O 2.056309 3.546122 4.199166 2.891432 4.913569 16 H 1.806263 2.681187 4.601547 3.928195 4.840945 17 H 3.978350 4.596990 2.669697 1.766214 4.056827 18 S 3.167844 4.243212 3.728538 2.450729 4.759786 19 O 4.303226 4.361194 3.602523 3.575823 4.459596 11 12 13 14 15 11 C 0.000000 12 H 3.412322 0.000000 13 H 2.159306 2.482592 0.000000 14 H 1.088435 4.307944 2.484532 0.000000 15 O 4.654937 4.882449 5.952078 5.571042 0.000000 16 H 4.060826 5.554131 5.907451 4.750218 2.005143 17 H 4.843917 2.441146 4.748041 5.913252 3.659748 18 S 4.975424 4.068044 5.666633 5.987005 1.682972 19 O 4.792503 3.852722 5.206877 5.710077 2.643069 16 17 18 19 16 H 0.000000 17 H 4.988232 0.000000 18 S 3.569098 2.453395 0.000000 19 O 4.269689 2.918325 1.457621 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644628 0.8394171 0.6951701 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1289820793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744748054198E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-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 0.000002641 -0.000209273 -0.001287815 2 6 0.000185429 -0.000543830 -0.001253180 3 6 -0.000090450 -0.000424881 -0.000817837 4 6 -0.000250869 -0.000496028 -0.000422787 5 1 -0.000003045 -0.000050721 -0.000079797 6 1 -0.000143053 0.000071046 -0.000191519 7 6 -0.000191478 -0.000418479 -0.000562853 8 6 -0.000545872 -0.000075712 0.000104435 9 1 -0.000070026 -0.000063679 -0.000016729 10 6 -0.001066965 0.000182699 0.001164677 11 6 -0.000877858 0.000125659 0.000878154 12 1 -0.000051066 -0.000001431 0.000022542 13 1 -0.000114152 0.000062051 0.000194510 14 1 -0.000090926 0.000036038 0.000159536 15 8 0.001461299 0.000249132 0.001747507 16 1 0.000045440 -0.000135262 -0.000190106 17 1 -0.000031013 -0.000046833 -0.000051815 18 16 0.001337340 -0.000208003 0.001398468 19 8 0.000494625 0.001947508 -0.000795390 ------------------------------------------------------------------- Cartesian Forces: Max 0.001947508 RMS 0.000646469 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 = 0.013640061 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 7.43172 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371853 1.875760 0.221263 2 6 0 -0.742194 0.875915 0.170809 3 6 0 -0.515566 -0.406772 0.712537 4 6 0 0.818516 -0.687160 1.300259 5 1 0 -2.125963 2.149723 -0.895254 6 1 0 0.575838 2.225677 1.252499 7 6 0 -1.947451 1.158482 -0.481067 8 6 0 -1.490464 -1.404014 0.570755 9 1 0 1.034167 -0.066884 2.186125 10 6 0 -2.676355 -1.122558 -0.110739 11 6 0 -2.909935 0.157020 -0.627904 12 1 0 -1.312968 -2.401715 0.967209 13 1 0 -3.421095 -1.906014 -0.246581 14 1 0 -3.837244 0.368053 -1.157283 15 8 0 1.601784 1.321996 -0.280905 16 1 0 0.206148 2.753045 -0.435464 17 1 0 0.942586 -1.736186 1.616094 18 16 0 2.022874 -0.289458 -0.043894 19 8 0 1.675779 -1.165824 -1.155841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497777 0.000000 3 C 2.497762 1.410715 0.000000 4 C 2.816433 2.480863 1.484524 0.000000 5 H 2.749682 2.161918 3.422577 4.640920 0.000000 6 H 1.107925 2.174654 2.900433 2.923319 3.452294 7 C 2.527237 1.399081 2.434133 3.772279 1.089026 8 C 3.787781 2.432682 1.401791 2.525360 3.896419 9 H 2.841339 2.847075 2.165332 1.102727 4.939096 10 C 4.288555 2.795379 2.420566 3.794023 3.409724 11 C 3.800695 2.419473 2.801365 4.281565 2.157998 12 H 4.657451 3.420950 2.163448 2.755693 4.984508 13 H 5.376536 3.884566 3.407305 4.674678 4.306640 14 H 4.678682 3.406036 3.889745 5.369272 2.484248 15 O 1.439290 2.428429 2.908391 2.674004 3.867642 16 H 1.108322 2.188729 3.438491 3.901633 2.452375 17 H 3.913750 3.427887 2.170245 1.102543 5.551860 18 S 2.735753 3.008288 2.651345 1.848078 4.887460 19 O 3.584393 3.431515 2.978085 2.645079 5.051139 6 7 8 9 10 6 H 0.000000 7 C 3.242089 0.000000 8 C 4.231907 2.807409 0.000000 9 H 2.517452 4.183955 3.281936 0.000000 10 C 4.862700 2.423135 1.396420 4.489767 0.000000 11 C 4.468318 1.396733 2.426624 4.850241 1.399764 12 H 5.006170 3.895519 1.088159 3.527922 2.158017 13 H 5.940840 3.408481 2.155777 5.399057 1.089446 14 H 5.360327 2.157165 3.410822 5.924373 2.159823 15 O 2.054394 3.558633 4.209329 2.887458 4.930241 16 H 1.806656 2.680055 4.601315 3.938318 4.840926 17 H 3.995380 4.596683 2.668859 1.766321 4.056504 18 S 3.178121 4.248662 3.736786 2.449503 4.772973 19 O 4.302587 4.357237 3.614272 3.576041 4.476068 11 12 13 14 15 11 C 0.000000 12 H 3.412010 0.000000 13 H 2.159352 2.482580 0.000000 14 H 1.088429 4.307789 2.484741 0.000000 15 O 4.672600 4.890766 5.970807 5.591160 0.000000 16 H 4.060338 5.553985 5.907570 4.749549 2.004891 17 H 4.843725 2.439571 4.747642 5.913223 3.658637 18 S 4.987286 4.075758 5.682528 6.001078 1.682342 19 O 4.801813 3.868770 5.229987 5.722430 2.638226 16 17 18 19 16 H 0.000000 17 H 4.990433 0.000000 18 S 3.565199 2.452673 0.000000 19 O 4.246916 2.923441 1.457710 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8716032 0.8362490 0.6929725 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0465184696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_IRC.chk" B after Tr= -0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000207 -0.000074 0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748128584079E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009564 -0.000180973 -0.001160475 2 6 0.000150090 -0.000486445 -0.001112896 3 6 -0.000103490 -0.000375775 -0.000717828 4 6 -0.000225236 -0.000479747 -0.000431482 5 1 -0.000002562 -0.000047899 -0.000075274 6 1 -0.000133383 0.000063484 -0.000188499 7 6 -0.000177734 -0.000384080 -0.000528854 8 6 -0.000530257 -0.000033370 0.000165526 9 1 -0.000058830 -0.000062996 -0.000018417 10 6 -0.000971919 0.000189208 0.001086748 11 6 -0.000766968 0.000116661 0.000758612 12 1 -0.000051052 0.000003729 0.000030969 13 1 -0.000100999 0.000061750 0.000180450 14 1 -0.000077407 0.000032026 0.000135937 15 8 0.001252155 0.000238986 0.001704998 16 1 0.000046271 -0.000133216 -0.000168612 17 1 -0.000028127 -0.000045576 -0.000054889 18 16 0.001181300 -0.000168812 0.001132140 19 8 0.000607712 0.001693044 -0.000738156 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704998 RMS 0.000582493 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 = 0.015786059 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 7.69739 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370999 1.873893 0.210042 2 6 0 -0.740794 0.871198 0.160156 3 6 0 -0.516421 -0.410158 0.705757 4 6 0 0.816352 -0.692018 1.295884 5 1 0 -2.125848 2.145107 -0.904213 6 1 0 0.560845 2.236322 1.239898 7 6 0 -1.948838 1.155163 -0.486217 8 6 0 -1.495677 -1.404411 0.572799 9 1 0 1.027795 -0.074038 2.184611 10 6 0 -2.685867 -1.120571 -0.100159 11 6 0 -2.917494 0.157888 -0.620791 12 1 0 -1.319248 -2.401444 0.971422 13 1 0 -3.435418 -1.901031 -0.226281 14 1 0 -3.848195 0.371390 -1.143170 15 8 0 1.611356 1.323377 -0.268558 16 1 0 0.208663 2.743001 -0.458535 17 1 0 0.939220 -1.741904 1.609518 18 16 0 2.027170 -0.289907 -0.039832 19 8 0 1.680614 -1.154015 -1.161584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497989 0.000000 3 C 2.500027 1.410637 0.000000 4 C 2.821577 2.481578 1.484581 0.000000 5 H 2.747611 2.161967 3.422227 4.641794 0.000000 6 H 1.108152 2.173400 2.906831 2.939999 3.438583 7 C 2.526459 1.399216 2.433690 3.772829 1.089056 8 C 3.789902 2.432801 1.401842 2.525042 3.895865 9 H 2.850392 2.849525 2.164391 1.102925 4.940739 10 C 4.290393 2.796108 2.420885 3.794487 3.409513 11 C 3.801204 2.420065 2.801350 4.282242 2.157794 12 H 4.659951 3.420957 2.163407 2.754669 4.983948 13 H 5.378592 3.885305 3.407630 4.675067 4.306484 14 H 4.678707 3.406524 3.889739 5.370086 2.483878 15 O 1.438961 2.433284 2.912364 2.672326 3.878916 16 H 1.108465 2.188125 3.438565 3.904693 2.450723 17 H 3.918596 3.428031 2.170074 1.102598 5.551787 18 S 2.736305 3.008286 2.653340 1.847136 4.891217 19 O 3.572769 3.422236 2.977792 2.645664 5.043768 6 7 8 9 10 6 H 0.000000 7 C 3.232164 0.000000 8 C 4.234294 2.806829 0.000000 9 H 2.539347 4.183850 3.276544 0.000000 10 C 4.858562 2.423059 1.396421 4.484049 0.000000 11 C 4.458800 1.396769 2.426314 4.846584 1.399702 12 H 5.011557 3.894938 1.088164 3.520974 2.157909 13 H 5.936118 3.408491 2.155865 5.391714 1.089427 14 H 5.347580 2.157184 3.410625 5.920119 2.159821 15 O 2.052433 3.570805 4.219285 2.882940 4.946450 16 H 1.807050 2.678956 4.601027 3.948785 4.840859 17 H 4.013237 4.596300 2.667847 1.766453 4.055897 18 S 3.188989 4.253953 3.745382 2.448161 4.786059 19 O 4.302951 4.354462 3.627618 3.576247 4.493762 11 12 13 14 15 11 C 0.000000 12 H 3.411702 0.000000 13 H 2.159405 2.482555 0.000000 14 H 1.088424 4.307630 2.484949 0.000000 15 O 4.689661 4.899008 5.989034 5.610519 0.000000 16 H 4.059802 5.553791 5.907648 4.748827 2.004737 17 H 4.843318 2.437793 4.746887 5.912922 3.657169 18 S 4.998773 4.084083 5.698276 6.014530 1.681636 19 O 4.812083 3.886511 5.254199 5.735410 2.634343 16 17 18 19 16 H 0.000000 17 H 4.992487 0.000000 18 S 3.561012 2.451996 0.000000 19 O 4.224647 2.928188 1.457776 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8784896 0.8330381 0.6907469 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9569441194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_IRC.chk" B after Tr= -0.000576 -0.000109 -0.000155 Rot= 1.000000 0.000212 -0.000073 0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751195171611E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.36D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-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 -0.000014336 -0.000159403 -0.001045534 2 6 0.000123127 -0.000437423 -0.000983033 3 6 -0.000111705 -0.000336349 -0.000627259 4 6 -0.000200743 -0.000465829 -0.000429566 5 1 -0.000001624 -0.000045150 -0.000070369 6 1 -0.000122371 0.000055439 -0.000184747 7 6 -0.000160739 -0.000352023 -0.000492508 8 6 -0.000509044 -0.000000697 0.000209068 9 1 -0.000049541 -0.000063115 -0.000018958 10 6 -0.000882414 0.000194000 0.001006912 11 6 -0.000666562 0.000109757 0.000652913 12 1 -0.000050232 0.000007824 0.000036637 13 1 -0.000088869 0.000061359 0.000166307 14 1 -0.000065641 0.000028781 0.000115177 15 8 0.001057185 0.000224780 0.001623609 16 1 0.000046567 -0.000130549 -0.000148086 17 1 -0.000025233 -0.000044360 -0.000057358 18 16 0.001046195 -0.000128535 0.000924446 19 8 0.000675980 0.001481490 -0.000677651 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623609 RMS 0.000525090 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 = 0.018060296 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.96308 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.369994 1.872033 0.198880 2 6 0 -0.739538 0.866510 0.149775 3 6 0 -0.517410 -0.413482 0.699237 4 6 0 0.814232 -0.697220 1.291134 5 1 0 -2.125575 2.140415 -0.913446 6 1 0 0.545652 2.247233 1.226917 7 6 0 -1.950168 1.151834 -0.491485 8 6 0 -1.501200 -1.404539 0.575441 9 1 0 1.021868 -0.081962 2.182893 10 6 0 -2.695381 -1.118350 -0.089369 11 6 0 -2.924781 0.158799 -0.614053 12 1 0 -1.326073 -2.400761 0.976677 13 1 0 -3.449705 -1.895702 -0.205690 14 1 0 -3.858522 0.374660 -1.129986 15 8 0 1.620413 1.324754 -0.255731 16 1 0 0.211305 2.732610 -0.481725 17 1 0 0.935875 -1.748125 1.602025 18 16 0 2.031376 -0.290251 -0.036128 19 8 0 1.686379 -1.142582 -1.167397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498182 0.000000 3 C 2.502283 1.410543 0.000000 4 C 2.826911 2.482369 1.484628 0.000000 5 H 2.745389 2.162029 3.421890 4.642716 0.000000 6 H 1.108373 2.172176 2.913409 2.957374 3.424620 7 C 2.525557 1.399374 2.433276 3.773412 1.089087 8 C 3.791977 2.432896 1.401914 2.524627 3.895296 9 H 2.859955 2.852318 2.163450 1.103126 4.942941 10 C 4.292086 2.796816 2.421218 3.794803 3.409300 11 C 3.801522 2.420655 2.801370 4.282841 2.157583 12 H 4.662444 3.420943 2.163374 2.753515 4.983377 13 H 5.380484 3.886023 3.407965 4.675255 4.306330 14 H 4.678500 3.407017 3.889764 5.370790 2.483523 15 O 1.438657 2.437990 2.916113 2.670411 3.889771 16 H 1.108602 2.187515 3.438545 3.907721 2.449099 17 H 3.923593 3.428171 2.169870 1.102657 5.551650 18 S 2.736950 3.008425 2.655608 1.846263 4.894698 19 O 3.561950 3.414157 2.978690 2.646386 5.037217 6 7 8 9 10 6 H 0.000000 7 C 3.222099 0.000000 8 C 4.236681 2.806234 0.000000 9 H 2.562386 4.184202 3.270930 0.000000 10 C 4.854282 2.422968 1.396405 4.478305 0.000000 11 C 4.449116 1.396786 2.426007 4.843233 1.399652 12 H 5.016954 3.894345 1.088172 3.513490 2.157786 13 H 5.931202 3.408485 2.155941 5.384231 1.089409 14 H 5.334630 2.157198 3.410426 5.916239 2.159828 15 O 2.050445 3.582531 4.228990 2.878192 4.962108 16 H 1.807440 2.677856 4.600682 3.959673 4.840729 17 H 4.031857 4.595845 2.666694 1.766608 4.055053 18 S 3.200232 4.259066 3.754296 2.446741 4.799043 19 O 4.304050 4.352662 3.642357 3.576441 4.512488 11 12 13 14 15 11 C 0.000000 12 H 3.411398 0.000000 13 H 2.159463 2.482517 0.000000 14 H 1.088419 4.307469 2.485156 0.000000 15 O 4.706021 4.907145 6.006658 5.629009 0.000000 16 H 4.059193 5.553554 5.907661 4.748017 2.004674 17 H 4.842729 2.435857 4.745832 5.912389 3.655467 18 S 5.009904 4.092980 5.713884 6.027398 1.680880 19 O 4.823130 3.905756 5.279340 5.748856 2.631204 16 17 18 19 16 H 0.000000 17 H 4.994397 0.000000 18 S 3.556530 2.451339 0.000000 19 O 4.202749 2.932514 1.457827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8851528 0.8298057 0.6885122 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8620333838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.753972772259E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013794 -0.000142654 -0.000941481 2 6 0.000102310 -0.000394454 -0.000863782 3 6 -0.000115957 -0.000303499 -0.000545673 4 6 -0.000177949 -0.000450941 -0.000418674 5 1 -0.000000583 -0.000042458 -0.000065128 6 1 -0.000110656 0.000047226 -0.000180311 7 6 -0.000143118 -0.000321924 -0.000454313 8 6 -0.000482660 0.000023843 0.000236935 9 1 -0.000041851 -0.000063277 -0.000018853 10 6 -0.000797440 0.000196201 0.000926047 11 6 -0.000576480 0.000104174 0.000560621 12 1 -0.000048590 0.000010993 0.000039892 13 1 -0.000077571 0.000060686 0.000152178 14 1 -0.000055431 0.000026075 0.000097221 15 8 0.000879485 0.000207639 0.001516341 16 1 0.000046460 -0.000127351 -0.000128688 17 1 -0.000022462 -0.000042738 -0.000058846 18 16 0.000926954 -0.000092454 0.000762751 19 8 0.000709333 0.001304915 -0.000616236 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516341 RMS 0.000472833 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 = 0.020491910 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 8.22879 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.368879 1.870149 0.187753 2 6 0 -0.738401 0.861833 0.139679 3 6 0 -0.518516 -0.416773 0.692979 4 6 0 0.812159 -0.702773 1.286062 5 1 0 -2.125123 2.135657 -0.922892 6 1 0 0.530393 2.258340 1.213517 7 6 0 -1.951422 1.148499 -0.496834 8 6 0 -1.506989 -1.404426 0.578612 9 1 0 1.016332 -0.090699 2.181056 10 6 0 -2.704874 -1.115897 -0.078420 11 6 0 -2.931799 0.159769 -0.607665 12 1 0 -1.333380 -2.399714 0.982838 13 1 0 -3.463927 -1.890024 -0.184899 14 1 0 -3.868259 0.377896 -1.117675 15 8 0 1.628922 1.326101 -0.242602 16 1 0 0.214075 2.721864 -0.505000 17 1 0 0.932565 -1.754862 1.593641 18 16 0 2.035504 -0.290488 -0.032701 19 8 0 1.692944 -1.131424 -1.173251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498360 0.000000 3 C 2.504543 1.410433 0.000000 4 C 2.832438 2.483228 1.484668 0.000000 5 H 2.743005 2.162101 3.421567 4.643682 0.000000 6 H 1.108589 2.170991 2.920171 2.975373 3.410434 7 C 2.524527 1.399552 2.432889 3.774030 1.089119 8 C 3.794008 2.432965 1.402005 2.524134 3.894713 9 H 2.870084 2.855456 2.162512 1.103330 4.945695 10 C 4.293633 2.797498 2.421568 3.794997 3.409083 11 C 3.801653 2.421241 2.801430 4.283387 2.157366 12 H 4.664931 3.420907 2.163349 2.752252 4.982796 13 H 5.382210 3.886716 3.408311 4.675276 4.306175 14 H 4.678066 3.407513 3.889826 5.371416 2.483181 15 O 1.438367 2.442520 2.919659 2.668379 3.900132 16 H 1.108733 2.186901 3.438442 3.910721 2.447472 17 H 3.928736 3.428298 2.169634 1.102721 5.551444 18 S 2.737625 3.008673 2.658116 1.845450 4.897902 19 O 3.551749 3.407095 2.980620 2.647214 5.031316 6 7 8 9 10 6 H 0.000000 7 C 3.211924 0.000000 8 C 4.239090 2.805625 0.000000 9 H 2.586552 4.185006 3.265097 0.000000 10 C 4.849900 2.422859 1.396377 4.472543 0.000000 11 C 4.439311 1.396785 2.425704 4.840190 1.399614 12 H 5.022383 3.893741 1.088180 3.505485 2.157649 13 H 5.926136 3.408460 2.156005 5.376620 1.089391 14 H 5.321529 2.157205 3.410228 5.912735 2.159845 15 O 2.048442 3.593750 4.238409 2.873449 4.977158 16 H 1.807820 2.676737 4.600277 3.971023 4.840521 17 H 4.051176 4.595320 2.665430 1.766780 4.054014 18 S 3.211688 4.263999 3.763486 2.445270 4.811921 19 O 4.305657 4.351665 3.658296 3.576631 4.532075 11 12 13 14 15 11 C 0.000000 12 H 3.411099 0.000000 13 H 2.159524 2.482463 0.000000 14 H 1.088415 4.307305 2.485361 0.000000 15 O 4.721629 4.915144 6.023612 5.646578 0.000000 16 H 4.058497 5.553273 5.907595 4.747105 2.004694 17 H 4.841990 2.433808 4.744535 5.911666 3.653633 18 S 5.020699 4.102382 5.729348 6.039729 1.680098 19 O 4.834803 3.926311 5.305246 5.762648 2.628619 16 17 18 19 16 H 0.000000 17 H 4.996158 0.000000 18 S 3.551751 2.450684 0.000000 19 O 4.181081 2.936416 1.457867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8916243 0.8265688 0.6862827 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7632969774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756481950972E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.94D-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=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009635 -0.000128978 -0.000847150 2 6 0.000085753 -0.000355544 -0.000755188 3 6 -0.000116999 -0.000275148 -0.000472635 4 6 -0.000157026 -0.000433242 -0.000400715 5 1 0.000000308 -0.000039789 -0.000059600 6 1 -0.000098768 0.000039101 -0.000175417 7 6 -0.000126409 -0.000293319 -0.000414607 8 6 -0.000451466 0.000041750 0.000251283 9 1 -0.000035473 -0.000063040 -0.000018453 10 6 -0.000716509 0.000195469 0.000844856 11 6 -0.000496358 0.000099008 0.000480893 12 1 -0.000046170 0.000013358 0.000041108 13 1 -0.000066977 0.000059590 0.000138165 14 1 -0.000046596 0.000023728 0.000081898 15 8 0.000720555 0.000188987 0.001394438 16 1 0.000046086 -0.000123810 -0.000110485 17 1 -0.000019890 -0.000040492 -0.000059239 18 16 0.000819986 -0.000063051 0.000635939 19 8 0.000715589 0.001155421 -0.000555091 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394438 RMS 0.000424749 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 = 0.023148291 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 8.49451 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.367692 1.868219 0.176626 2 6 0 -0.737364 0.857157 0.129873 3 6 0 -0.519723 -0.420047 0.686973 4 6 0 0.810132 -0.708671 1.280713 5 1 0 -2.124496 2.130849 -0.932483 6 1 0 0.515164 2.269605 1.199652 7 6 0 -1.952598 1.145163 -0.502224 8 6 0 -1.512999 -1.404099 0.582237 9 1 0 1.011139 -0.100253 2.179162 10 6 0 -2.714321 -1.113223 -0.067358 11 6 0 -2.938562 0.160805 -0.601592 12 1 0 -1.341095 -2.398345 0.989768 13 1 0 -3.478048 -1.884012 -0.163998 14 1 0 -3.877452 0.381126 -1.106153 15 8 0 1.636874 1.327396 -0.229299 16 1 0 0.216982 2.710745 -0.528362 17 1 0 0.929296 -1.762101 1.584411 18 16 0 2.039564 -0.290624 -0.029482 19 8 0 1.700194 -1.120454 -1.179124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498527 0.000000 3 C 2.506816 1.410311 0.000000 4 C 2.838155 2.484148 1.484704 0.000000 5 H 2.740456 2.162182 3.421258 4.644691 0.000000 6 H 1.108801 2.169853 2.927125 2.993944 3.396036 7 C 2.523370 1.399746 2.432530 3.774684 1.089151 8 C 3.795996 2.433007 1.402115 2.523574 3.894119 9 H 2.880808 2.858929 2.161581 1.103533 4.948975 10 C 4.295036 2.798152 2.421935 3.795093 3.408862 11 C 3.801605 2.421822 2.801530 4.283896 2.157143 12 H 4.667411 3.420848 2.163331 2.750895 4.982205 13 H 5.383770 3.887379 3.408670 4.675158 4.306017 14 H 4.677416 3.408008 3.889926 5.371986 2.482851 15 O 1.438085 2.446863 2.923016 2.666310 3.909976 16 H 1.108860 2.186284 3.438260 3.913692 2.445836 17 H 3.934016 3.428403 2.169369 1.102791 5.551168 18 S 2.738292 3.009007 2.660829 1.844690 4.900851 19 O 3.542003 3.400898 2.983441 2.648127 5.025938 6 7 8 9 10 6 H 0.000000 7 C 3.201656 0.000000 8 C 4.241550 2.805003 0.000000 9 H 2.611830 4.186242 3.259057 0.000000 10 C 4.845453 2.422733 1.396337 4.466767 0.000000 11 C 4.429417 1.396767 2.425408 4.837445 1.399584 12 H 5.027873 3.893126 1.088190 3.496983 2.157500 13 H 5.920964 3.408415 2.156061 5.368891 1.089373 14 H 5.308311 2.157208 3.410033 5.909597 2.159872 15 O 2.046434 3.604443 4.247512 2.868869 4.991568 16 H 1.808189 2.675595 4.599805 3.982848 4.840227 17 H 4.071142 4.594730 2.664081 1.766965 4.052818 18 S 3.223249 4.268762 3.772895 2.443769 4.824680 19 O 4.307594 4.351333 3.675250 3.576827 4.552364 11 12 13 14 15 11 C 0.000000 12 H 3.410803 0.000000 13 H 2.159586 2.482395 0.000000 14 H 1.088411 4.307140 2.485564 0.000000 15 O 4.736470 4.922964 6.039854 5.663223 0.000000 16 H 4.057710 5.552939 5.907436 4.746089 2.004791 17 H 4.841126 2.431683 4.743045 5.910786 3.651739 18 S 5.031187 4.112203 5.744652 6.051574 1.679307 19 O 4.846981 3.947979 5.331763 5.776695 2.626432 16 17 18 19 16 H 0.000000 17 H 4.997755 0.000000 18 S 3.546675 2.450018 0.000000 19 O 4.159506 2.939918 1.457898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8979336 0.8233418 0.6840686 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6619898674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758740370350E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=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 -0.000003118 -0.000116968 -0.000761641 2 6 0.000072333 -0.000319473 -0.000656854 3 6 -0.000115280 -0.000249538 -0.000407728 4 6 -0.000137932 -0.000411941 -0.000377516 5 1 0.000000901 -0.000037105 -0.000053840 6 1 -0.000087098 0.000031224 -0.000170403 7 6 -0.000111795 -0.000265955 -0.000373890 8 6 -0.000416405 0.000054184 0.000254128 9 1 -0.000030158 -0.000062173 -0.000017985 10 6 -0.000639167 0.000191479 0.000764239 11 6 -0.000425477 0.000094000 0.000412545 12 1 -0.000043061 0.000015014 0.000040646 13 1 -0.000057021 0.000057987 0.000124377 14 1 -0.000038972 0.000021620 0.000068973 15 8 0.000580552 0.000170149 0.001266872 16 1 0.000045586 -0.000120179 -0.000093449 17 1 -0.000017548 -0.000037562 -0.000058570 18 16 0.000722829 -0.000040919 0.000534899 19 8 0.000700829 0.001026156 -0.000494802 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266872 RMS 0.000380189 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 = 0.026151059 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 8.76023 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.366461 1.866231 0.165455 2 6 0 -0.736412 0.852480 0.120352 3 6 0 -0.521014 -0.423313 0.681204 4 6 0 0.808149 -0.714893 1.275131 5 1 0 -2.123723 2.126010 -0.942142 6 1 0 0.500025 2.281029 1.185259 7 6 0 -1.953707 1.141837 -0.507610 8 6 0 -1.519177 -1.403583 0.586240 9 1 0 1.006243 -0.110595 2.177248 10 6 0 -2.723695 -1.110343 -0.056232 11 6 0 -2.945089 0.161913 -0.595790 12 1 0 -1.349129 -2.396698 0.997322 13 1 0 -3.492026 -1.877691 -0.143071 14 1 0 -3.886159 0.384370 -1.095320 15 8 0 1.644282 1.328621 -0.215905 16 1 0 0.220042 2.699223 -0.551855 17 1 0 0.926068 -1.769810 1.574398 18 16 0 2.043560 -0.290671 -0.026417 19 8 0 1.708019 -1.109605 -1.184995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498683 0.000000 3 C 2.509107 1.410177 0.000000 4 C 2.844059 2.485124 1.484737 0.000000 5 H 2.737749 2.162268 3.420961 4.645740 0.000000 6 H 1.109008 2.168768 2.934291 3.013066 3.381408 7 C 2.522090 1.399954 2.432197 3.775376 1.089183 8 C 3.797943 2.433022 1.402240 2.522957 3.893514 9 H 2.892140 2.862722 2.160661 1.103735 4.952745 10 C 4.296301 2.798777 2.422318 3.795107 3.408634 11 C 3.801388 2.422395 2.801668 4.284383 2.156914 12 H 4.669883 3.420768 2.163320 2.749453 4.981606 13 H 5.385170 3.888012 3.409040 4.674923 4.305855 14 H 4.676563 3.408504 3.890063 5.372518 2.482530 15 O 1.437806 2.451016 2.926189 2.664255 3.919325 16 H 1.108985 2.185664 3.437999 3.916624 2.444203 17 H 3.939425 3.428483 2.169077 1.102867 5.550820 18 S 2.738924 3.009415 2.663713 1.843972 4.903585 19 O 3.532576 3.395431 2.987020 2.649110 5.020999 6 7 8 9 10 6 H 0.000000 7 C 3.191295 0.000000 8 C 4.244098 2.804369 0.000000 9 H 2.638212 4.187882 3.252826 0.000000 10 C 4.840979 2.422589 1.396289 4.460983 0.000000 11 C 4.419457 1.396734 2.425118 4.834980 1.399562 12 H 5.033470 3.892501 1.088201 3.488018 2.157340 13 H 5.915732 3.408352 2.156109 5.361058 1.089355 14 H 5.294995 2.157205 3.409842 5.906801 2.159906 15 O 2.044424 3.614623 4.256272 2.864544 5.005324 16 H 1.808547 2.674433 4.599257 3.995146 4.839838 17 H 4.091728 4.594077 2.662668 1.767159 4.051496 18 S 3.234858 4.273379 3.782463 2.442252 4.837301 19 O 4.309729 4.351560 3.693033 3.577036 4.573205 11 12 13 14 15 11 C 0.000000 12 H 3.410511 0.000000 13 H 2.159648 2.482312 0.000000 14 H 1.088407 4.306973 2.485767 0.000000 15 O 4.750563 4.930560 6.055361 5.678976 0.000000 16 H 4.056837 5.552536 5.907173 4.744975 2.004963 17 H 4.840158 2.429511 4.741402 5.909773 3.649834 18 S 5.041393 4.122345 5.759771 6.062987 1.678521 19 O 4.859562 3.970550 5.358735 5.790927 2.624528 16 17 18 19 16 H 0.000000 17 H 4.999168 0.000000 18 S 3.541295 2.449337 0.000000 19 O 4.137888 2.943054 1.457925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9041068 0.8201371 0.6818769 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5591556697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_IRC.chk" B after Tr= -0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000222 -0.000068 0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760763792839E-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=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004937 -0.000105614 -0.000684235 2 6 0.000061217 -0.000285350 -0.000568287 3 6 -0.000111248 -0.000225705 -0.000350419 4 6 -0.000120515 -0.000386970 -0.000350642 5 1 0.000001139 -0.000034373 -0.000047931 6 1 -0.000075904 0.000023655 -0.000165660 7 6 -0.000099621 -0.000239628 -0.000332661 8 6 -0.000378346 0.000062130 0.000247504 9 1 -0.000025704 -0.000060592 -0.000017576 10 6 -0.000565329 0.000184306 0.000684953 11 6 -0.000363064 0.000088891 0.000354318 12 1 -0.000039386 0.000016039 0.000038845 13 1 -0.000047683 0.000055840 0.000110927 14 1 -0.000032402 0.000019678 0.000058176 15 8 0.000458575 0.000152213 0.001140231 16 1 0.000045092 -0.000116754 -0.000077462 17 1 -0.000015433 -0.000033994 -0.000056939 18 16 0.000633848 -0.000025550 0.000452636 19 8 0.000669827 0.000911780 -0.000435778 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140231 RMS 0.000338725 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 = 0.029679796 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 9.02596 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365209 1.864177 0.154181 2 6 0 -0.735534 0.847807 0.111103 3 6 0 -0.522371 -0.426571 0.675650 4 6 0 0.806211 -0.721412 1.269351 5 1 0 -2.122849 2.121162 -0.951782 6 1 0 0.485004 2.292652 1.170257 7 6 0 -1.954767 1.138531 -0.512948 8 6 0 -1.525467 -1.402903 0.590539 9 1 0 1.001609 -0.121676 2.175338 10 6 0 -2.732966 -1.107282 -0.045087 11 6 0 -2.951405 0.163095 -0.590209 12 1 0 -1.357385 -2.394813 1.005353 13 1 0 -3.505813 -1.871099 -0.122204 14 1 0 -3.894444 0.387641 -1.085063 15 8 0 1.651171 1.329764 -0.202459 16 1 0 0.223279 2.687251 -0.575564 17 1 0 0.922876 -1.777943 1.563673 18 16 0 2.047495 -0.290645 -0.023463 19 8 0 1.716318 -1.098835 -1.190839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498833 0.000000 3 C 2.511425 1.410032 0.000000 4 C 2.850150 2.486154 1.484770 0.000000 5 H 2.734891 2.162360 3.420674 4.646832 0.000000 6 H 1.109212 2.167740 2.941702 3.032750 3.366505 7 C 2.520696 1.400174 2.431886 3.776106 1.089216 8 C 3.799852 2.433012 1.402380 2.522288 3.892898 9 H 2.904082 2.866815 2.159754 1.103936 4.956959 10 C 4.297437 2.799375 2.422718 3.795052 3.408400 11 C 3.801016 2.422963 2.801841 4.284856 2.156679 12 H 4.672346 3.420667 2.163315 2.747929 4.980999 13 H 5.386417 3.888615 3.409423 4.674587 4.305687 14 H 4.675524 3.408999 3.890235 5.373027 2.482219 15 O 1.437528 2.454988 2.929176 2.662237 3.928234 16 H 1.109110 2.185038 3.437647 3.919503 2.442604 17 H 3.944959 3.428534 2.168762 1.102948 5.550403 18 S 2.739508 3.009889 2.666729 1.843289 4.906155 19 O 3.523353 3.390582 2.991228 2.650147 5.016446 6 7 8 9 10 6 H 0.000000 7 C 3.180826 0.000000 8 C 4.246786 2.803724 0.000000 9 H 2.665717 4.189888 3.246420 0.000000 10 C 4.836522 2.422429 1.396233 4.455194 0.000000 11 C 4.409439 1.396686 2.424833 4.832769 1.399547 12 H 5.039238 3.891866 1.088213 3.478630 2.157170 13 H 5.910491 3.408269 2.156150 5.353133 1.089338 14 H 5.281581 2.157197 3.409654 5.904316 2.159948 15 O 2.042412 3.624329 4.264662 2.860512 5.018428 16 H 1.808895 2.673264 4.598616 4.007909 4.839347 17 H 4.112937 4.593365 2.661208 1.767358 4.050071 18 S 3.246501 4.277878 3.792120 2.440729 4.849760 19 O 4.311970 4.352265 3.711460 3.577261 4.594448 11 12 13 14 15 11 C 0.000000 12 H 3.410221 0.000000 13 H 2.159709 2.482218 0.000000 14 H 1.088404 4.306803 2.485968 0.000000 15 O 4.763945 4.937884 6.070128 5.693894 0.000000 16 H 4.055884 5.552043 5.906795 4.743779 2.005207 17 H 4.839100 2.427311 4.739636 5.908648 3.647942 18 S 5.051344 4.132698 5.774670 6.074018 1.677748 19 O 4.872459 3.993804 5.386003 5.805294 2.622829 16 17 18 19 16 H 0.000000 17 H 5.000374 0.000000 18 S 3.535597 2.448637 0.000000 19 O 4.116088 2.945857 1.457949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9101661 0.8169668 0.6797123 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4556876894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_IRC.chk" B after Tr= -0.000527 -0.000158 -0.000237 Rot= 1.000000 0.000223 -0.000067 0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762566773528E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014064 -0.000094283 -0.000614291 2 6 0.000051910 -0.000252689 -0.000488841 3 6 -0.000105287 -0.000203086 -0.000300090 4 6 -0.000104620 -0.000358738 -0.000321358 5 1 0.000001033 -0.000031571 -0.000041972 6 1 -0.000065321 0.000016354 -0.000161594 7 6 -0.000089838 -0.000214258 -0.000291506 8 6 -0.000338318 0.000066371 0.000233355 9 1 -0.000021948 -0.000058306 -0.000017280 10 6 -0.000495055 0.000174182 0.000607773 11 6 -0.000308262 0.000083632 0.000304901 12 1 -0.000035294 0.000016494 0.000036024 13 1 -0.000038978 0.000053154 0.000097926 14 1 -0.000026740 0.000017864 0.000049227 15 8 0.000353003 0.000135970 0.001018900 16 1 0.000044735 -0.000113840 -0.000062315 17 1 -0.000013525 -0.000029902 -0.000054482 18 16 0.000552003 -0.000015911 0.000384109 19 8 0.000626438 0.000808564 -0.000378488 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018900 RMS 0.000300094 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 = 0.034007262 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 9.29170 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363957 1.862059 0.142736 2 6 0 -0.734724 0.843145 0.102111 3 6 0 -0.523772 -0.429816 0.670285 4 6 0 0.804316 -0.728192 1.263406 5 1 0 -2.121933 2.116336 -0.961307 6 1 0 0.470110 2.304545 1.154535 7 6 0 -1.955806 1.135262 -0.518184 8 6 0 -1.531808 -1.402083 0.595051 9 1 0 0.997202 -0.133433 2.173445 10 6 0 -2.742101 -1.104066 -0.033969 11 6 0 -2.957533 0.164353 -0.584793 12 1 0 -1.365762 -2.392733 1.013713 13 1 0 -3.519354 -1.864287 -0.101486 14 1 0 -3.902369 0.390951 -1.075259 15 8 0 1.657575 1.330819 -0.188966 16 1 0 0.226728 2.674760 -0.599613 17 1 0 0.919716 -1.786447 1.552312 18 16 0 2.051367 -0.290564 -0.020588 19 8 0 1.724986 -1.088113 -1.196631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498978 0.000000 3 C 2.513774 1.409877 0.000000 4 C 2.856434 2.487238 1.484803 0.000000 5 H 2.731889 2.162457 3.420395 4.647970 0.000000 6 H 1.109413 2.166774 2.949411 3.053038 3.351252 7 C 2.519196 1.400406 2.431594 3.776877 1.089249 8 C 3.801728 2.432978 1.402534 2.521568 3.892271 9 H 2.916636 2.871184 2.158864 1.104135 4.961566 10 C 4.298455 2.799948 2.423132 3.794936 3.408160 11 C 3.800500 2.423525 2.802044 4.285322 2.156439 12 H 4.674802 3.420546 2.163315 2.746321 4.980382 13 H 5.387523 3.889191 3.409817 4.674160 4.305513 14 H 4.674314 3.409494 3.890437 5.373520 2.481913 15 O 1.437251 2.458790 2.931966 2.660256 3.936779 16 H 1.109234 2.184404 3.437191 3.922312 2.441079 17 H 3.950616 3.428559 2.168428 1.103036 5.549921 18 S 2.740039 3.010425 2.669839 1.842632 4.908621 19 O 3.514231 3.386247 2.995938 2.651218 5.012251 6 7 8 9 10 6 H 0.000000 7 C 3.170217 0.000000 8 C 4.249681 2.803067 0.000000 9 H 2.694391 4.192220 3.239860 0.000000 10 C 4.832129 2.422254 1.396169 4.449403 0.000000 11 C 4.399366 1.396624 2.424550 4.830785 1.399537 12 H 5.045262 3.891222 1.088226 3.468862 2.156991 13 H 5.905300 3.408169 2.156185 5.345132 1.089319 14 H 5.268054 2.157184 3.409467 5.902105 2.159996 15 O 2.040394 3.633613 4.272657 2.856766 5.030888 16 H 1.809235 2.672104 4.597861 4.021124 4.838742 17 H 4.134802 4.592599 2.659710 1.767559 4.048560 18 S 3.258202 4.282291 3.801793 2.439208 4.862026 19 O 4.314258 4.353380 3.730336 3.577499 4.615940 11 12 13 14 15 11 C 0.000000 12 H 3.409933 0.000000 13 H 2.159771 2.482113 0.000000 14 H 1.088402 4.306631 2.486168 0.000000 15 O 4.776667 4.944880 6.084156 5.708051 0.000000 16 H 4.054859 5.551426 5.906286 4.742517 2.005526 17 H 4.837964 2.425094 4.737768 5.907427 3.646071 18 S 5.061063 4.143146 5.789308 6.084716 1.676994 19 O 4.885591 4.017508 5.413399 5.819750 2.621291 16 17 18 19 16 H 0.000000 17 H 5.001339 0.000000 18 S 3.529551 2.447920 0.000000 19 O 4.093950 2.948358 1.457973 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9161304 0.8138427 0.6775786 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3523941330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764163202496E-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=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024041 -0.000082655 -0.000551179 2 6 0.000044127 -0.000221262 -0.000417823 3 6 -0.000097784 -0.000181428 -0.000256045 4 6 -0.000090115 -0.000327961 -0.000290669 5 1 0.000000644 -0.000028693 -0.000036080 6 1 -0.000055386 0.000009180 -0.000158593 7 6 -0.000082086 -0.000189865 -0.000251073 8 6 -0.000297419 0.000067563 0.000213576 9 1 -0.000018767 -0.000055388 -0.000017101 10 6 -0.000428557 0.000161498 0.000533459 11 6 -0.000260214 0.000078271 0.000262996 12 1 -0.000030946 0.000016434 0.000032479 13 1 -0.000030945 0.000049961 0.000085486 14 1 -0.000021849 0.000016160 0.000041849 15 8 0.000261817 0.000121961 0.000905440 16 1 0.000044629 -0.000111739 -0.000047713 17 1 -0.000011799 -0.000025437 -0.000051346 18 16 0.000476678 -0.000010811 0.000325884 19 8 0.000573931 0.000714210 -0.000323546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905440 RMS 0.000264160 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 = 0.039463442 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 9.55744 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.362724 1.859878 0.131037 2 6 0 -0.733975 0.838509 0.093360 3 6 0 -0.525197 -0.433038 0.665084 4 6 0 0.802467 -0.735196 1.257326 5 1 0 -2.121039 2.111567 -0.970612 6 1 0 0.455334 2.316812 1.137951 7 6 0 -1.956851 1.132049 -0.523264 8 6 0 -1.538139 -1.401149 0.599690 9 1 0 0.992993 -0.145792 2.171575 10 6 0 -2.751063 -1.100728 -0.022928 11 6 0 -2.963498 0.165687 -0.579487 12 1 0 -1.374152 -2.390501 1.022251 13 1 0 -3.532589 -1.857312 -0.081006 14 1 0 -3.909998 0.394310 -1.065781 15 8 0 1.663532 1.331780 -0.175402 16 1 0 0.230434 2.661659 -0.624161 17 1 0 0.916583 -1.795261 1.540398 18 16 0 2.055174 -0.290446 -0.017766 19 8 0 1.733918 -1.077423 -1.202343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499121 0.000000 3 C 2.516162 1.409712 0.000000 4 C 2.862920 2.488377 1.484838 0.000000 5 H 2.728747 2.162559 3.420120 4.649156 0.000000 6 H 1.109613 2.165873 2.957486 3.074005 3.335546 7 C 2.517594 1.400649 2.431316 3.777690 1.089281 8 C 3.803579 2.432924 1.402700 2.520797 3.891631 9 H 2.929803 2.875803 2.157992 1.104332 4.966508 10 C 4.299368 2.800501 2.423561 3.794764 3.407913 11 C 3.799853 2.424084 2.802274 4.285786 2.156192 12 H 4.677256 3.420405 2.163320 2.744624 4.979755 13 H 5.388500 3.889742 3.410222 4.673648 4.305331 14 H 4.672946 3.409992 3.890665 5.374006 2.481613 15 O 1.436973 2.462436 2.934542 2.658295 3.945048 16 H 1.109359 2.183758 3.436609 3.925027 2.439683 17 H 3.956400 3.428557 2.168077 1.103128 5.549381 18 S 2.740515 3.011021 2.673001 1.841993 4.911043 19 O 3.505112 3.382328 3.001020 2.652300 5.008398 6 7 8 9 10 6 H 0.000000 7 C 3.159421 0.000000 8 C 4.252869 2.802399 0.000000 9 H 2.724312 4.194832 3.233168 0.000000 10 C 4.827857 2.422065 1.396098 4.443613 0.000000 11 C 4.389231 1.396550 2.424269 4.828994 1.399533 12 H 5.051653 3.890567 1.088240 3.458762 2.156803 13 H 5.900229 3.408052 2.156215 5.337070 1.089301 14 H 5.254386 2.157166 3.409279 5.900128 2.160049 15 O 2.038364 3.642537 4.280230 2.853269 5.042717 16 H 1.809569 2.670974 4.596963 4.034776 4.838012 17 H 4.157387 4.591783 2.658179 1.767759 4.046973 18 S 3.270011 4.286650 3.811406 2.437697 4.874064 19 O 4.316549 4.354847 3.749465 3.577741 4.637523 11 12 13 14 15 11 C 0.000000 12 H 3.409646 0.000000 13 H 2.159832 2.481999 0.000000 14 H 1.088399 4.306456 2.486367 0.000000 15 O 4.788785 4.951492 6.097450 5.721526 0.000000 16 H 4.053772 5.550647 5.905629 4.741210 2.005924 17 H 4.836761 2.422860 4.735814 5.906122 3.644213 18 S 5.070568 4.153570 5.803634 6.095122 1.676261 19 O 4.898877 4.041422 5.440747 5.834247 2.619890 16 17 18 19 16 H 0.000000 17 H 5.002025 0.000000 18 S 3.523112 2.447189 0.000000 19 O 4.071301 2.950586 1.457999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9220149 0.8107776 0.6754792 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2500596311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765566785641E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.22D-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 0.000034804 -0.000070642 -0.000494236 2 6 0.000037684 -0.000190998 -0.000354580 3 6 -0.000089151 -0.000160734 -0.000217560 4 6 -0.000076912 -0.000295530 -0.000259407 5 1 0.000000060 -0.000025752 -0.000030382 6 1 -0.000046066 0.000001916 -0.000157013 7 6 -0.000075794 -0.000166547 -0.000212051 8 6 -0.000256740 0.000066300 0.000190026 9 1 -0.000016063 -0.000051948 -0.000017015 10 6 -0.000366198 0.000146803 0.000462755 11 6 -0.000218137 0.000072840 0.000227367 12 1 -0.000026514 0.000015918 0.000028491 13 1 -0.000023648 0.000046324 0.000073721 14 1 -0.000017607 0.000014562 0.000035777 15 8 0.000182846 0.000110525 0.000801059 16 1 0.000044870 -0.000110738 -0.000033291 17 1 -0.000010230 -0.000020770 -0.000047686 18 16 0.000407549 -0.000009092 0.000275685 19 8 0.000515247 0.000627562 -0.000271661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801059 RMS 0.000230908 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 = 0.000000059 at pt 43 Maximum DWI gradient std dev = 0.046629565 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 9.82318 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.361532 1.857638 0.118990 2 6 0 -0.733280 0.833912 0.084837 3 6 0 -0.526624 -0.436226 0.660021 4 6 0 0.800664 -0.742383 1.251146 5 1 0 -2.120234 2.106893 -0.979588 6 1 0 0.440663 2.329581 1.120335 7 6 0 -1.957933 1.128912 -0.528131 8 6 0 -1.544397 -1.400128 0.604373 9 1 0 0.988959 -0.158668 2.169731 10 6 0 -2.759812 -1.097304 -0.012013 11 6 0 -2.969319 0.167097 -0.574234 12 1 0 -1.382447 -2.388165 1.030816 13 1 0 -3.545452 -1.850243 -0.060864 14 1 0 -3.917386 0.397727 -1.056508 15 8 0 1.669080 1.332644 -0.161725 16 1 0 0.234453 2.647829 -0.649392 17 1 0 0.913473 -1.804322 1.528020 18 16 0 2.058912 -0.290309 -0.014976 19 8 0 1.743002 -1.066751 -1.207952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499264 0.000000 3 C 2.518600 1.409537 0.000000 4 C 2.869620 2.489572 1.484875 0.000000 5 H 2.725467 2.162666 3.419849 4.650398 0.000000 6 H 1.109812 2.165045 2.966011 3.095751 3.319256 7 C 2.515895 1.400903 2.431051 3.778549 1.089313 8 C 3.805417 2.432851 1.402878 2.519971 3.890979 9 H 2.943585 2.880643 2.157140 1.104526 4.971726 10 C 4.300190 2.801037 2.424002 3.794540 3.407659 11 C 3.799086 2.424642 2.802525 4.286250 2.155937 12 H 4.679715 3.420246 2.163329 2.742831 4.979117 13 H 5.389365 3.890274 3.410637 4.673056 4.305140 14 H 4.671432 3.410492 3.890914 5.374487 2.481314 15 O 1.436697 2.465940 2.936883 2.656329 3.953133 16 H 1.109488 2.183093 3.435869 3.927618 2.438482 17 H 3.962317 3.428536 2.167716 1.103223 5.548792 18 S 2.740934 3.011673 2.676174 1.841364 4.913483 19 O 3.495895 3.378728 3.006341 2.653371 5.004874 6 7 8 9 10 6 H 0.000000 7 C 3.148382 0.000000 8 C 4.256455 2.801717 0.000000 9 H 2.755584 4.197677 3.226370 0.000000 10 C 4.823774 2.421864 1.396019 4.437829 0.000000 11 C 4.379027 1.396464 2.423987 4.827363 1.399535 12 H 5.058545 3.889901 1.088255 3.448384 2.156606 13 H 5.895361 3.407920 2.156239 5.328965 1.089281 14 H 5.240543 2.157143 3.409088 5.898340 2.160107 15 O 2.036313 3.651162 4.287351 2.849959 5.053924 16 H 1.809900 2.669901 4.595889 4.048847 4.837138 17 H 4.180779 4.590925 2.656619 1.767956 4.045319 18 S 3.281994 4.290986 3.820880 2.436201 4.885832 19 O 4.318805 4.356606 3.768641 3.577980 4.659028 11 12 13 14 15 11 C 0.000000 12 H 3.409357 0.000000 13 H 2.159894 2.481878 0.000000 14 H 1.088397 4.306278 2.486566 0.000000 15 O 4.800355 4.957660 6.110015 5.734396 0.000000 16 H 4.052633 5.549659 5.904804 4.739881 2.006411 17 H 4.835499 2.420606 4.733781 5.904744 3.642353 18 S 5.079872 4.163848 5.817594 6.105269 1.675554 19 O 4.912225 4.065299 5.467854 5.848728 2.618616 16 17 18 19 16 H 0.000000 17 H 5.002384 0.000000 18 S 3.516219 2.446447 0.000000 19 O 4.047940 2.952571 1.458030 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9278312 0.8077853 0.6734187 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1495007661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_IRC.chk" B after Tr= -0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000230 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766791490633E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046320 -0.000058311 -0.000442771 2 6 0.000032530 -0.000162020 -0.000298474 3 6 -0.000079749 -0.000141016 -0.000183964 4 6 -0.000064962 -0.000262449 -0.000228315 5 1 -0.000000617 -0.000022782 -0.000025007 6 1 -0.000037283 -0.000005724 -0.000157163 7 6 -0.000070447 -0.000144503 -0.000175207 8 6 -0.000217495 0.000063111 0.000164468 9 1 -0.000013760 -0.000048123 -0.000016978 10 6 -0.000308386 0.000130671 0.000396493 11 6 -0.000181306 0.000067491 0.000196836 12 1 -0.000022169 0.000015013 0.000024330 13 1 -0.000017161 0.000042325 0.000062750 14 1 -0.000013908 0.000013065 0.000030763 15 8 0.000113982 0.000101922 0.000706077 16 1 0.000045535 -0.000111091 -0.000018621 17 1 -0.000008797 -0.000016082 -0.000043661 18 16 0.000344535 -0.000009706 0.000232085 19 8 0.000453139 0.000548209 -0.000223643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706077 RMS 0.000200434 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 = 0.056188990 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 10.08893 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.360405 1.855339 0.106494 2 6 0 -0.732632 0.829373 0.076533 3 6 0 -0.528028 -0.439366 0.655076 4 6 0 0.798913 -0.749710 1.244900 5 1 0 -2.119580 2.102360 -0.988122 6 1 0 0.426086 2.342989 1.101486 7 6 0 -1.959077 1.125875 -0.532724 8 6 0 -1.550518 -1.399048 0.609017 9 1 0 0.985079 -0.171971 2.167917 10 6 0 -2.768305 -1.093835 -0.001280 11 6 0 -2.975010 0.168583 -0.568985 12 1 0 -1.390543 -2.385775 1.039265 13 1 0 -3.557874 -1.843155 -0.041166 14 1 0 -3.924577 0.401208 -1.047326 15 8 0 1.674251 1.333408 -0.147882 16 1 0 0.238854 2.633131 -0.675505 17 1 0 0.910385 -1.813564 1.515278 18 16 0 2.062571 -0.290172 -0.012202 19 8 0 1.752118 -1.056086 -1.213433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499411 0.000000 3 C 2.521097 1.409353 0.000000 4 C 2.876549 2.490826 1.484916 0.000000 5 H 2.722045 2.162779 3.419578 4.651698 0.000000 6 H 1.110011 2.164298 2.975082 3.118389 3.302238 7 C 2.514103 1.401169 2.430792 3.779454 1.089345 8 C 3.807255 2.432763 1.403067 2.519090 3.890314 9 H 2.957984 2.885673 2.156312 1.104718 4.977155 10 C 4.300939 2.801562 2.424454 3.794263 3.407399 11 C 3.798211 2.425200 2.802793 4.286715 2.155674 12 H 4.682193 3.420070 2.163340 2.740933 4.978468 13 H 5.390137 3.890791 3.411062 4.672385 4.304940 14 H 4.669783 3.410997 3.891181 5.374967 2.481015 15 O 1.436423 2.469311 2.938963 2.654324 3.961117 16 H 1.109620 2.182404 3.434937 3.930042 2.437552 17 H 3.968375 3.428499 2.167348 1.103321 5.548167 18 S 2.741291 3.012377 2.679314 1.840737 4.915996 19 O 3.486470 3.375344 3.011766 2.654406 5.001660 6 7 8 9 10 6 H 0.000000 7 C 3.137039 0.000000 8 C 4.260555 2.801023 0.000000 9 H 2.788327 4.200705 3.219494 0.000000 10 C 4.819957 2.421651 1.395931 4.432059 0.000000 11 C 4.368748 1.396367 2.423702 4.825858 1.399541 12 H 5.066085 3.889224 1.088271 3.437785 2.156402 13 H 5.890788 3.407773 2.156258 5.320839 1.089261 14 H 5.226488 2.157116 3.408893 5.896698 2.160169 15 O 2.034230 3.659542 4.293990 2.846761 5.064515 16 H 1.810231 2.668915 4.594597 4.063311 4.836100 17 H 4.205080 4.590035 2.655028 1.768148 4.043602 18 S 3.294225 4.295321 3.830135 2.434724 4.897281 19 O 4.320986 4.358588 3.787659 3.578204 4.680275 11 12 13 14 15 11 C 0.000000 12 H 3.409068 0.000000 13 H 2.159957 2.481751 0.000000 14 H 1.088395 4.306096 2.486764 0.000000 15 O 4.811421 4.963326 6.121852 5.746727 0.000000 16 H 4.051452 5.548404 5.903784 4.738554 2.006996 17 H 4.834185 2.418323 4.731673 5.903305 3.640470 18 S 5.088977 4.173863 5.831123 6.115181 1.674877 19 O 4.925532 4.088893 5.494516 5.863120 2.617469 16 17 18 19 16 H 0.000000 17 H 5.002358 0.000000 18 S 3.508791 2.445700 0.000000 19 O 4.023638 2.954344 1.458068 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9335867 0.8048809 0.6714035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0516028882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767851940927E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.17D-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 0.000058544 -0.000045811 -0.000396102 2 6 0.000028569 -0.000134417 -0.000249072 3 6 -0.000070014 -0.000122524 -0.000154651 4 6 -0.000054250 -0.000229751 -0.000198129 5 1 -0.000001286 -0.000019834 -0.000020084 6 1 -0.000028936 -0.000014070 -0.000159285 7 6 -0.000065397 -0.000123949 -0.000141280 8 6 -0.000180697 0.000058557 0.000138623 9 1 -0.000011796 -0.000044067 -0.000016943 10 6 -0.000255700 0.000113883 0.000335450 11 6 -0.000149199 0.000062192 0.000170413 12 1 -0.000018073 0.000013803 0.000020240 13 1 -0.000011568 0.000038072 0.000052696 14 1 -0.000010669 0.000011666 0.000026589 15 8 0.000053319 0.000096277 0.000620339 16 1 0.000046661 -0.000113004 -0.000003253 17 1 -0.000007484 -0.000011552 -0.000039439 18 16 0.000287670 -0.000011747 0.000194064 19 8 0.000390305 0.000476278 -0.000180176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620339 RMS 0.000172939 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 = 0.069147743 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 10.35467 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359372 1.852980 0.093452 2 6 0 -0.732021 0.824909 0.068444 3 6 0 -0.529386 -0.442444 0.650238 4 6 0 0.797219 -0.757131 1.238630 5 1 0 -2.119130 2.098014 -0.996102 6 1 0 0.411603 2.357166 1.081193 7 6 0 -1.960301 1.122962 -0.536985 8 6 0 -1.556442 -1.397936 0.613550 9 1 0 0.981340 -0.185602 2.166140 10 6 0 -2.776495 -1.090364 0.009213 11 6 0 -2.980574 0.170141 -0.563696 12 1 0 -1.398343 -2.383378 1.047466 13 1 0 -3.569782 -1.836128 -0.022023 14 1 0 -3.931602 0.404757 -1.038143 15 8 0 1.679073 1.334072 -0.133818 16 1 0 0.243713 2.617407 -0.702688 17 1 0 0.907321 -1.822918 1.502276 18 16 0 2.066142 -0.290052 -0.009430 19 8 0 1.761138 -1.045414 -1.218770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499565 0.000000 3 C 2.523663 1.409159 0.000000 4 C 2.883717 2.492139 1.484962 0.000000 5 H 2.718481 2.162898 3.419306 4.653060 0.000000 6 H 1.110209 2.163643 2.984795 3.142027 3.284346 7 C 2.512222 1.401447 2.430539 3.780407 1.089376 8 C 3.809108 2.432663 1.403266 2.518149 3.889636 9 H 2.972994 2.890859 2.155509 1.104907 4.982729 10 C 4.301632 2.802080 2.424916 3.793935 3.407131 11 C 3.797240 2.425760 2.803073 4.287182 2.155402 12 H 4.684702 3.419879 2.163354 2.738926 4.977808 13 H 5.390835 3.891297 3.411495 4.671635 4.304729 14 H 4.668010 3.411507 3.891460 5.375447 2.480714 15 O 1.436151 2.472556 2.940756 2.652246 3.969067 16 H 1.109758 2.181685 3.433770 3.932250 2.436983 17 H 3.974577 3.428455 2.166980 1.103420 5.547523 18 S 2.741575 3.013124 2.682378 1.840104 4.918626 19 O 3.476717 3.372072 3.017161 2.655384 4.998720 6 7 8 9 10 6 H 0.000000 7 C 3.125331 0.000000 8 C 4.265289 2.800315 0.000000 9 H 2.822654 4.203865 3.212573 0.000000 10 C 4.816490 2.421429 1.395835 4.426314 0.000000 11 C 4.358395 1.396259 2.423412 4.824450 1.399552 12 H 5.074426 3.888535 1.088289 3.427031 2.156190 13 H 5.886615 3.407613 2.156271 5.312721 1.089240 14 H 5.212190 2.157082 3.408692 5.895163 2.160235 15 O 2.032106 3.667719 4.300114 2.843597 5.074489 16 H 1.810564 2.668052 4.593040 4.078127 4.834876 17 H 4.230385 4.589124 2.653407 1.768332 4.041828 18 S 3.306769 4.299671 3.839092 2.433271 4.908359 19 O 4.323034 4.360711 3.806311 3.578404 4.701073 11 12 13 14 15 11 C 0.000000 12 H 3.408776 0.000000 13 H 2.160021 2.481619 0.000000 14 H 1.088393 4.305910 2.486962 0.000000 15 O 4.822016 4.968436 6.132956 5.758568 0.000000 16 H 4.050241 5.546821 5.902543 4.737257 2.007690 17 H 4.832830 2.415999 4.729494 5.901817 3.638543 18 S 5.097875 4.183503 5.844155 6.124863 1.674237 19 O 4.938677 4.111970 5.520520 5.877323 2.616449 16 17 18 19 16 H 0.000000 17 H 5.001872 0.000000 18 S 3.500738 2.444955 0.000000 19 O 3.998146 2.955945 1.458116 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9392844 0.8020813 0.6694423 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9573427111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_IRC.chk" B after Tr= -0.000459 -0.000194 -0.000363 Rot= 1.000000 0.000240 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768763708537E-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=4.60D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071310 -0.000033357 -0.000353589 2 6 0.000025794 -0.000108390 -0.000206028 3 6 -0.000060345 -0.000105442 -0.000129170 4 6 -0.000044782 -0.000198491 -0.000169588 5 1 -0.000001852 -0.000016978 -0.000015731 6 1 -0.000020922 -0.000023435 -0.000163522 7 6 -0.000060231 -0.000105183 -0.000111016 8 6 -0.000147366 0.000053163 0.000114027 9 1 -0.000010122 -0.000039945 -0.000016868 10 6 -0.000208681 0.000097205 0.000280447 11 6 -0.000121403 0.000057035 0.000147285 12 1 -0.000014372 0.000012394 0.000016430 13 1 -0.000006943 0.000033693 0.000043682 14 1 -0.000007829 0.000010354 0.000023072 15 8 -0.000000721 0.000093622 0.000543464 16 1 0.000048245 -0.000116599 0.000013222 17 1 -0.000006290 -0.000007353 -0.000035192 18 16 0.000237149 -0.000014374 0.000160962 19 8 0.000329360 0.000412081 -0.000141886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543464 RMS 0.000148713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.086746746 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 10.62040 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358467 1.850550 0.079780 2 6 0 -0.731437 0.820539 0.060576 3 6 0 -0.530676 -0.445445 0.645504 4 6 0 0.795589 -0.764602 1.232381 5 1 0 -2.118917 2.093897 -1.003436 6 1 0 0.397235 2.372218 1.059250 7 6 0 -1.961615 1.120197 -0.540866 8 6 0 -1.562114 -1.396819 0.617910 9 1 0 0.977735 -0.199460 2.164407 10 6 0 -2.784338 -1.086933 0.019411 11 6 0 -2.986005 0.171764 -0.558343 12 1 0 -1.405764 -2.381019 1.055312 13 1 0 -3.581109 -1.829242 -0.003546 14 1 0 -3.938472 0.408371 -1.028896 15 8 0 1.683562 1.334635 -0.119486 16 1 0 0.249113 2.600493 -0.731089 17 1 0 0.904286 -1.832318 1.489129 18 16 0 2.069611 -0.289964 -0.006653 19 8 0 1.769932 -1.034716 -1.223950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499728 0.000000 3 C 2.526304 1.408958 0.000000 4 C 2.891122 2.493513 1.485013 0.000000 5 H 2.714776 2.163022 3.419031 4.654486 0.000000 6 H 1.110407 2.163090 2.995235 3.166749 3.265450 7 C 2.510257 1.401736 2.430287 3.781407 1.089407 8 C 3.810987 2.432554 1.403473 2.517148 3.888945 9 H 2.988595 2.896165 2.154734 1.105095 4.988383 10 C 4.302286 2.802595 2.425384 3.793556 3.406858 11 C 3.796184 2.426323 2.803362 4.287648 2.155120 12 H 4.687253 3.419676 2.163369 2.736806 4.977138 13 H 5.391481 3.891796 3.411935 4.670809 4.304510 14 H 4.666125 3.412023 3.891747 5.375925 2.480409 15 O 1.435881 2.475670 2.942235 2.650063 3.977021 16 H 1.109901 2.180929 3.432320 3.934172 2.436879 17 H 3.980917 3.428411 2.166618 1.103518 5.546873 18 S 2.741767 3.013903 2.685326 1.839461 4.921397 19 O 3.466512 3.368802 3.022399 2.656288 4.995998 6 7 8 9 10 6 H 0.000000 7 C 3.113213 0.000000 8 C 4.270769 2.799595 0.000000 9 H 2.858649 4.207109 3.205644 0.000000 10 C 4.813460 2.421199 1.395730 4.420611 0.000000 11 C 4.347979 1.396140 2.423116 4.823112 1.399567 12 H 5.083707 3.887836 1.088308 3.416190 2.155972 13 H 5.882943 3.407442 2.156279 5.304645 1.089217 14 H 5.197635 2.157044 3.408483 5.893703 2.160303 15 O 2.029934 3.675712 4.305695 2.840388 5.083838 16 H 1.810901 2.667354 4.591170 4.093228 4.833444 17 H 4.256761 4.588203 2.651756 1.768508 4.040001 18 S 3.319669 4.304035 3.847679 2.431848 4.919009 19 O 4.324870 4.362877 3.824408 3.578574 4.721233 11 12 13 14 15 11 C 0.000000 12 H 3.408481 0.000000 13 H 2.160086 2.481484 0.000000 14 H 1.088392 4.305720 2.487159 0.000000 15 O 4.832155 4.972943 6.143315 5.769945 0.000000 16 H 4.049019 5.544844 5.901056 4.736028 2.008507 17 H 4.831444 2.413627 4.727246 5.900291 3.636551 18 S 5.106546 4.192673 5.856622 6.134307 1.673645 19 O 4.951521 4.134320 5.545655 5.891216 2.615555 16 17 18 19 16 H 0.000000 17 H 5.000843 0.000000 18 S 3.491957 2.444218 0.000000 19 O 3.971215 2.957416 1.458176 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9449223 0.7994035 0.6675463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8677673081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_IRC.chk" B after Tr= -0.000441 -0.000199 -0.000398 Rot= 1.000000 0.000248 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769543442486E-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 0.000084358 -0.000021155 -0.000314850 2 6 0.000024132 -0.000084206 -0.000169135 3 6 -0.000051103 -0.000089996 -0.000107204 4 6 -0.000036602 -0.000169670 -0.000143433 5 1 -0.000002248 -0.000014304 -0.000012025 6 1 -0.000013157 -0.000034064 -0.000169815 7 6 -0.000054671 -0.000088456 -0.000085009 8 6 -0.000118298 0.000047451 0.000091928 9 1 -0.000008703 -0.000035920 -0.000016718 10 6 -0.000167872 0.000081439 0.000232222 11 6 -0.000097650 0.000052044 0.000126893 12 1 -0.000011178 0.000010895 0.000013074 13 1 -0.000003323 0.000029356 0.000035819 14 1 -0.000005374 0.000009134 0.000020069 15 8 -0.000049368 0.000093912 0.000475055 16 1 0.000050216 -0.000121816 0.000031069 17 1 -0.000005212 -0.000003641 -0.000031107 18 16 0.000193307 -0.000016945 0.000132444 19 8 0.000272745 0.000355941 -0.000109277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475055 RMS 0.000128107 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 = 0.110315654 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 10.88613 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357726 1.848029 0.065425 2 6 0 -0.730870 0.816278 0.052940 3 6 0 -0.531882 -0.448357 0.640882 4 6 0 0.794031 -0.772080 1.226197 5 1 0 -2.118954 2.090044 -1.010059 6 1 0 0.383025 2.388190 1.035488 7 6 0 -1.963012 1.117598 -0.544331 8 6 0 -1.567494 -1.395718 0.622057 9 1 0 0.974261 -0.213449 2.162730 10 6 0 -2.791792 -1.083580 0.029262 11 6 0 -2.991288 0.173445 -0.552918 12 1 0 -1.412748 -2.378734 1.062731 13 1 0 -3.591801 -1.822566 0.014168 14 1 0 -3.945179 0.412039 -1.019562 15 8 0 1.687721 1.335101 -0.104857 16 1 0 0.255131 2.582242 -0.760781 17 1 0 0.901290 -1.841701 1.475943 18 16 0 2.072965 -0.289922 -0.003865 19 8 0 1.778376 -1.023974 -1.228969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499903 0.000000 3 C 2.529020 1.408749 0.000000 4 C 2.898746 2.494942 1.485071 0.000000 5 H 2.710937 2.163151 3.418755 4.655972 0.000000 6 H 1.110601 2.162653 3.006454 3.192585 3.245466 7 C 2.508218 1.402034 2.430037 3.782451 1.089437 8 C 3.812901 2.432439 1.403688 2.516090 3.888246 9 H 3.004745 2.901555 2.153989 1.105281 4.994061 10 C 4.302918 2.803109 2.425857 3.793127 3.406580 11 C 3.795059 2.426888 2.803654 4.288112 2.154831 12 H 4.689853 3.419464 2.163385 2.734580 4.976461 13 H 5.392093 3.892290 3.412378 4.669909 4.304282 14 H 4.664146 3.412543 3.892037 5.376401 2.480099 15 O 1.435610 2.478641 2.943380 2.647753 3.984985 16 H 1.110049 2.180131 3.430536 3.935730 2.437351 17 H 3.987371 3.428372 2.166267 1.103615 5.546233 18 S 2.741839 3.014697 2.688127 1.838804 4.924312 19 O 3.455735 3.365432 3.027370 2.657109 4.993417 6 7 8 9 10 6 H 0.000000 7 C 3.100664 0.000000 8 C 4.277079 2.798867 0.000000 9 H 2.896335 4.210396 3.198742 0.000000 10 C 4.810939 2.420965 1.395616 4.414971 0.000000 11 C 4.337523 1.396012 2.422815 4.821826 1.399587 12 H 5.094026 3.887129 1.088328 3.405330 2.155747 13 H 5.879864 3.407263 2.156281 5.296650 1.089193 14 H 5.182832 2.156999 3.408268 5.892293 2.160372 15 O 2.027711 3.683517 4.310708 2.837072 5.092548 16 H 1.811241 2.666869 4.588940 4.108521 4.831787 17 H 4.284223 4.587285 2.650078 1.768673 4.038129 18 S 3.332932 4.308402 3.855840 2.430458 4.929184 19 O 4.326387 4.364979 3.841789 3.578711 4.740584 11 12 13 14 15 11 C 0.000000 12 H 3.408185 0.000000 13 H 2.160154 2.481346 0.000000 14 H 1.088390 4.305527 2.487355 0.000000 15 O 4.841831 4.976820 6.152916 5.780856 0.000000 16 H 4.047807 5.542409 5.899302 4.734909 2.009455 17 H 4.830036 2.411207 4.724935 5.898741 3.634483 18 S 5.114960 4.201303 5.868466 6.143488 1.673115 19 O 4.963925 4.155783 5.569734 5.904665 2.614781 16 17 18 19 16 H 0.000000 17 H 4.999172 0.000000 18 S 3.482351 2.443495 0.000000 19 O 3.942622 2.958802 1.458251 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9504944 0.7968633 0.6657281 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7839093406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_IRC.chk" B after Tr= -0.000420 -0.000205 -0.000435 Rot= 1.000000 0.000256 -0.000065 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770208774083E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097225 -0.000009473 -0.000279797 2 6 0.000023503 -0.000062181 -0.000138253 3 6 -0.000042612 -0.000076372 -0.000088573 4 6 -0.000029716 -0.000144146 -0.000120393 5 1 -0.000002443 -0.000011899 -0.000009005 6 1 -0.000005600 -0.000046029 -0.000177834 7 6 -0.000048729 -0.000073981 -0.000063602 8 6 -0.000094030 0.000041881 0.000073205 9 1 -0.000007500 -0.000032154 -0.000016477 10 6 -0.000133640 0.000067300 0.000191321 11 6 -0.000077771 0.000047316 0.000108967 12 1 -0.000008560 0.000009425 0.000010282 13 1 -0.000000691 0.000025245 0.000029186 14 1 -0.000003310 0.000008012 0.000017486 15 8 -0.000093242 0.000096757 0.000414757 16 1 0.000052421 -0.000128363 0.000050273 17 1 -0.000004266 -0.000000522 -0.000027382 18 16 0.000156268 -0.000019075 0.000108105 19 8 0.000222693 0.000308260 -0.000082267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414757 RMS 0.000111447 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 = 0.140789420 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 11.15186 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357187 1.845390 0.050376 2 6 0 -0.730309 0.812138 0.045551 3 6 0 -0.532992 -0.451171 0.636387 4 6 0 0.792553 -0.779531 1.220116 5 1 0 -2.119223 2.086476 -1.015948 6 1 0 0.369041 2.405048 1.009803 7 6 0 -1.964476 1.115175 -0.547370 8 6 0 -1.572560 -1.394648 0.625978 9 1 0 0.970924 -0.227489 2.161119 10 6 0 -2.798837 -1.080330 0.038735 11 6 0 -2.996400 0.175173 -0.547432 12 1 0 -1.419271 -2.376544 1.069697 13 1 0 -3.601831 -1.816149 0.031059 14 1 0 -3.951700 0.415746 -1.010158 15 8 0 1.691538 1.335476 -0.089931 16 1 0 0.261833 2.562542 -0.791733 17 1 0 0.898346 -1.851017 1.462805 18 16 0 2.076192 -0.289932 -0.001067 19 8 0 1.786378 -1.013163 -1.233831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500093 0.000000 3 C 2.531802 1.408535 0.000000 4 C 2.906552 2.496422 1.485136 0.000000 5 H 2.706987 2.163284 3.418477 4.657512 0.000000 6 H 1.110792 2.162340 3.018459 3.219494 3.224377 7 C 2.506119 1.402339 2.429787 3.783534 1.089466 8 C 3.814851 2.432321 1.403908 2.514981 3.887542 9 H 3.021380 2.906999 2.153278 1.105465 4.999719 10 C 4.303540 2.803621 2.426331 3.792654 3.406301 11 C 3.793883 2.427452 2.803946 4.288572 2.154535 12 H 4.692499 3.419246 2.163403 2.732259 4.975781 13 H 5.392687 3.892781 3.412823 4.668945 4.304048 14 H 4.662094 3.413064 3.892328 5.376871 2.479787 15 O 1.435337 2.481448 2.944177 2.645308 3.992920 16 H 1.110201 2.179290 3.428373 3.936833 2.438512 17 H 3.993900 3.428341 2.165933 1.103709 5.545610 18 S 2.741755 3.015490 2.690759 1.838131 4.927353 19 O 3.444285 3.361883 3.032000 2.657843 4.990887 6 7 8 9 10 6 H 0.000000 7 C 3.087695 0.000000 8 C 4.284253 2.798134 0.000000 9 H 2.935651 4.213696 3.191901 0.000000 10 C 4.808979 2.420727 1.395495 4.409416 0.000000 11 C 4.327068 1.395876 2.422509 4.820586 1.399611 12 H 5.105416 3.886420 1.088350 3.394506 2.155518 13 H 5.877438 3.407077 2.156278 5.288770 1.089169 14 H 5.167820 2.156950 3.408046 5.890923 2.160443 15 O 2.025438 3.691101 4.315141 2.833614 5.100602 16 H 1.811582 2.666653 4.586312 4.123884 4.829896 17 H 4.312710 4.586376 2.648382 1.768829 4.036223 18 S 3.346512 4.312745 3.863544 2.429107 4.938848 19 O 4.327459 4.366916 3.858352 3.578817 4.759005 11 12 13 14 15 11 C 0.000000 12 H 3.407889 0.000000 13 H 2.160223 2.481206 0.000000 14 H 1.088388 4.305332 2.487549 0.000000 15 O 4.851018 4.980057 6.161748 5.791275 0.000000 16 H 4.046640 5.539459 5.897273 4.733952 2.010541 17 H 4.828617 2.408746 4.722574 5.897178 3.632339 18 S 5.123087 4.209365 5.879653 6.152376 1.672664 19 O 4.975766 4.176270 5.592632 5.917546 2.614117 16 17 18 19 16 H 0.000000 17 H 4.996759 0.000000 18 S 3.471838 2.442792 0.000000 19 O 3.912206 2.960143 1.458342 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9559941 0.7944720 0.6639993 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7066449287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_IRC.chk" B after Tr= -0.000397 -0.000211 -0.000472 Rot= 1.000000 0.000266 -0.000064 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770777970644E-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=5.04D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109253 0.000001304 -0.000248655 2 6 0.000023700 -0.000042533 -0.000113293 3 6 -0.000035204 -0.000064883 -0.000073195 4 6 -0.000024132 -0.000122616 -0.000100971 5 1 -0.000002446 -0.000009834 -0.000006659 6 1 0.000001714 -0.000059112 -0.000186937 7 6 -0.000042589 -0.000061834 -0.000046766 8 6 -0.000074626 0.000036848 0.000058299 9 1 -0.000006528 -0.000028807 -0.000016198 10 6 -0.000106143 0.000055429 0.000157907 11 6 -0.000061712 0.000042926 0.000093561 12 1 -0.000006524 0.000008090 0.000008079 13 1 0.000001044 0.000021536 0.000023803 14 1 -0.000001647 0.000007006 0.000015283 15 8 -0.000132337 0.000101518 0.000362279 16 1 0.000054617 -0.000135658 0.000070428 17 1 -0.000003463 0.000001971 -0.000024114 18 16 0.000126197 -0.000020362 0.000087949 19 8 0.000180823 0.000269011 -0.000060800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362279 RMS 0.000098896 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.177940062 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 11.41758 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.356880 1.842594 0.034672 2 6 0 -0.729747 0.808124 0.038421 3 6 0 -0.534006 -0.453888 0.632033 4 6 0 0.791157 -0.786933 1.214161 5 1 0 -2.119687 2.083196 -1.021123 6 1 0 0.355369 2.422668 0.982183 7 6 0 -1.965983 1.112932 -0.549994 8 6 0 -1.577316 -1.393612 0.629682 9 1 0 0.967724 -0.241530 2.159579 10 6 0 -2.805471 -1.077193 0.047818 11 6 0 -3.001323 0.176940 -0.541910 12 1 0 -1.425350 -2.374457 1.076230 13 1 0 -3.611211 -1.810007 0.047112 14 1 0 -3.958009 0.419481 -1.000724 15 8 0 1.694991 1.335769 -0.074743 16 1 0 0.269256 2.541339 -0.823794 17 1 0 0.895464 -1.860237 1.449768 18 16 0 2.079290 -0.289991 0.001739 19 8 0 1.793896 -1.002265 -1.238542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500300 0.000000 3 C 2.534629 1.408319 0.000000 4 C 2.914481 2.497943 1.485210 0.000000 5 H 2.702957 2.163417 3.418201 4.659093 0.000000 6 H 1.110974 2.162155 3.031198 3.247346 3.202246 7 C 2.503983 1.402647 2.429541 3.784647 1.089495 8 C 3.816829 2.432202 1.404131 2.513830 3.886839 9 H 3.038410 2.912472 2.152600 1.105647 5.005329 10 C 4.304160 2.804129 2.426802 3.792142 3.406023 11 C 3.792674 2.428010 2.804235 4.289025 2.154237 12 H 4.695179 3.419025 2.163421 2.729865 4.975104 13 H 5.393273 3.893266 3.413266 4.667926 4.303812 14 H 4.659996 3.413582 3.892616 5.377335 2.479474 15 O 1.435056 2.484063 2.944627 2.642735 4.000756 16 H 1.110354 2.178407 3.425790 3.937389 2.440467 17 H 4.000441 3.428318 2.165617 1.103799 5.545007 18 S 2.741478 3.016271 2.693223 1.837445 4.930484 19 O 3.432101 3.358112 3.036263 2.658497 4.988334 6 7 8 9 10 6 H 0.000000 7 C 3.074353 0.000000 8 C 4.292263 2.797403 0.000000 9 H 2.976439 4.216989 3.185139 0.000000 10 C 4.807595 2.420489 1.395368 4.403961 0.000000 11 C 4.316658 1.395735 2.422201 4.819387 1.399638 12 H 5.117833 3.885714 1.088372 3.383760 2.155286 13 H 5.875683 3.406888 2.156270 5.281031 1.089144 14 H 5.152660 2.156896 3.407819 5.889593 2.160513 15 O 2.023123 3.698411 4.318996 2.830015 5.107990 16 H 1.811919 2.666759 4.583259 4.139170 4.827776 17 H 4.342075 4.585484 2.646681 1.768974 4.034296 18 S 3.360311 4.317040 3.870796 2.427798 4.947999 19 O 4.327949 4.368621 3.874079 3.578897 4.776454 11 12 13 14 15 11 C 0.000000 12 H 3.407593 0.000000 13 H 2.160294 2.481063 0.000000 14 H 1.088387 4.305135 2.487739 0.000000 15 O 4.859680 4.982674 6.169809 5.801158 0.000000 16 H 4.045556 5.535957 5.894974 4.733218 2.011765 17 H 4.827196 2.406269 4.720179 5.895611 3.630128 18 S 5.130907 4.216875 5.890188 6.160946 1.672313 19 O 4.986977 4.195786 5.614316 5.929783 2.613544 16 17 18 19 16 H 0.000000 17 H 4.993505 0.000000 18 S 3.460369 2.442110 0.000000 19 O 3.879906 2.961470 1.458452 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9614183 0.7922325 0.6623673 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6364871000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_IRC.chk" B after Tr= -0.000372 -0.000219 -0.000508 Rot= 1.000000 0.000275 -0.000063 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771269365029E-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=4.66D-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=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119773 0.000010809 -0.000222014 2 6 0.000024570 -0.000025686 -0.000093935 3 6 -0.000028999 -0.000055461 -0.000061033 4 6 -0.000019793 -0.000105418 -0.000085484 5 1 -0.000002308 -0.000008142 -0.000004910 6 1 0.000008693 -0.000072803 -0.000196165 7 6 -0.000036853 -0.000052012 -0.000034110 8 6 -0.000060018 0.000032538 0.000047044 9 1 -0.000005766 -0.000025999 -0.000015934 10 6 -0.000085001 0.000045996 0.000131883 11 6 -0.000049269 0.000039232 0.000080819 12 1 -0.000005031 0.000006962 0.000006434 13 1 0.000002041 0.000018377 0.000019619 14 1 -0.000000398 0.000006148 0.000013458 15 8 -0.000166274 0.000107286 0.000317380 16 1 0.000056523 -0.000142876 0.000090685 17 1 -0.000002818 0.000003870 -0.000021439 18 16 0.000102886 -0.000020840 0.000071945 19 8 0.000148042 0.000238018 -0.000044243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317380 RMS 0.000090275 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 = 0.219719016 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 11.68330 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.356821 1.839598 0.018392 2 6 0 -0.729184 0.804229 0.031551 3 6 0 -0.534933 -0.456516 0.627824 4 6 0 0.789842 -0.794280 1.208330 5 1 0 -2.120299 2.080198 -1.025636 6 1 0 0.342104 2.440840 0.952702 7 6 0 -1.967509 1.110866 -0.552234 8 6 0 -1.581790 -1.392611 0.633195 9 1 0 0.964654 -0.255560 2.158108 10 6 0 -2.811723 -1.074159 0.056531 11 6 0 -3.006052 0.178745 -0.536372 12 1 0 -1.431035 -2.372467 1.082373 13 1 0 -3.619994 -1.804121 0.062371 14 1 0 -3.964092 0.423240 -0.991304 15 8 0 1.698044 1.335990 -0.059366 16 1 0 0.277404 2.518639 -0.856719 17 1 0 0.892654 -1.869353 1.436833 18 16 0 2.082267 -0.290088 0.004553 19 8 0 1.800963 -0.991272 -1.243109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500523 0.000000 3 C 2.537473 1.408102 0.000000 4 C 2.922460 2.499495 1.485295 0.000000 5 H 2.698890 2.163549 3.417928 4.660703 0.000000 6 H 1.111145 2.162099 3.044571 3.275945 3.179200 7 C 2.501834 1.402955 2.429300 3.785783 1.089522 8 C 3.818818 2.432081 1.404355 2.512652 3.886144 9 H 3.055737 2.917958 2.151955 1.105828 5.010881 10 C 4.304777 2.804627 2.427268 3.791601 3.405749 11 C 3.791452 2.428558 2.804521 4.289472 2.153941 12 H 4.697869 3.418803 2.163442 2.727422 4.974436 13 H 5.393856 3.893741 3.413704 4.666867 4.303578 14 H 4.657880 3.414091 3.892901 5.377790 2.479165 15 O 1.434763 2.486457 2.944740 2.640063 4.008399 16 H 1.110505 2.177486 3.422762 3.937314 2.443306 17 H 4.006920 3.428296 2.165319 1.103887 5.544420 18 S 2.740970 3.017037 2.695534 1.836750 4.933671 19 O 3.419175 3.354135 3.040192 2.659083 4.985732 6 7 8 9 10 6 H 0.000000 7 C 3.060715 0.000000 8 C 4.301023 2.796680 0.000000 9 H 3.018467 4.220267 3.178462 0.000000 10 C 4.806762 2.420254 1.395237 4.398607 0.000000 11 C 4.306340 1.395591 2.421894 4.818231 1.399667 12 H 5.131155 3.885016 1.088396 3.373103 2.155053 13 H 5.874572 3.406699 2.156259 5.273438 1.089119 14 H 5.137430 2.156839 3.407591 5.888302 2.160583 15 O 2.020780 3.705385 4.322292 2.826320 5.114708 16 H 1.812248 2.667240 4.579773 4.154235 4.825446 17 H 4.372099 4.584608 2.644993 1.769110 4.032365 18 S 3.374185 4.321270 3.877636 2.426530 4.956673 19 O 4.327730 4.370089 3.889037 3.578961 4.792995 11 12 13 14 15 11 C 0.000000 12 H 3.407300 0.000000 13 H 2.160365 2.480919 0.000000 14 H 1.088385 4.304938 2.487926 0.000000 15 O 4.867778 4.984711 6.177106 5.810456 0.000000 16 H 4.044602 5.531885 5.892426 4.732768 2.013118 17 H 4.825780 2.403808 4.717773 5.894049 3.627876 18 S 5.138424 4.223894 5.900120 6.169200 1.672077 19 O 4.997581 4.214424 5.634872 5.941390 2.613041 16 17 18 19 16 H 0.000000 17 H 4.989327 0.000000 18 S 3.447936 2.441451 0.000000 19 O 3.845777 2.962792 1.458578 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9667725 0.7901370 0.6608313 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5734203781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_IRC.chk" B after Tr= -0.000346 -0.000228 -0.000541 Rot= 1.000000 0.000283 -0.000062 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771700674729E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=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 0.000128231 0.000018654 -0.000200592 2 6 0.000025676 -0.000011711 -0.000079881 3 6 -0.000024105 -0.000048279 -0.000051890 4 6 -0.000016575 -0.000092559 -0.000073914 5 1 -0.000002099 -0.000006810 -0.000003644 6 1 0.000015192 -0.000086392 -0.000204508 7 6 -0.000031789 -0.000044256 -0.000024838 8 6 -0.000049496 0.000029110 0.000038986 9 1 -0.000005214 -0.000023819 -0.000015774 10 6 -0.000069677 0.000039101 0.000112554 11 6 -0.000040269 0.000036276 0.000071004 12 1 -0.000003999 0.000006060 0.000005257 13 1 0.000002495 0.000015840 0.000016525 14 1 0.000000458 0.000005471 0.000012031 15 8 -0.000194523 0.000113060 0.000279861 16 1 0.000057876 -0.000149158 0.000109981 17 1 -0.000002335 0.000005283 -0.000019414 18 16 0.000085802 -0.000020631 0.000060084 19 8 0.000124351 0.000214760 -0.000031827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279861 RMS 0.000084998 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 = 0.262203947 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 11.94903 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357015 1.836359 0.001635 2 6 0 -0.728628 0.800443 0.024933 3 6 0 -0.535792 -0.459073 0.623749 4 6 0 0.788597 -0.801582 1.202597 5 1 0 -2.121020 2.077474 -1.029549 6 1 0 0.329330 2.459312 0.921503 7 6 0 -1.969044 1.108976 -0.554124 8 6 0 -1.586028 -1.391637 0.636544 9 1 0 0.961689 -0.269604 2.156690 10 6 0 -2.817645 -1.071202 0.064914 11 6 0 -3.010604 0.180602 -0.530826 12 1 0 -1.436396 -2.370563 1.088175 13 1 0 -3.628264 -1.798444 0.076922 14 1 0 -3.969961 0.427042 -0.981911 15 8 0 1.700659 1.336150 -0.043902 16 1 0 0.286249 2.494504 -0.890208 17 1 0 0.889914 -1.878379 1.423953 18 16 0 2.085144 -0.290205 0.007383 19 8 0 1.807682 -0.980188 -1.247530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500761 0.000000 3 C 2.540302 1.407887 0.000000 4 C 2.930410 2.501069 1.485389 0.000000 5 H 2.694835 2.163677 3.417663 4.662329 0.000000 6 H 1.111303 2.162165 3.058441 3.305051 3.155411 7 C 2.499700 1.403257 2.429069 3.786935 1.089548 8 C 3.820796 2.431958 1.404577 2.511459 3.885463 9 H 3.073268 2.923450 2.151338 1.106008 5.016373 10 C 4.305389 2.805111 2.427726 3.791042 3.405481 11 C 3.790237 2.429091 2.804803 4.289914 2.153650 12 H 4.700541 3.418581 2.163463 2.724956 4.973782 13 H 5.394432 3.894201 3.414135 4.665784 4.303348 14 H 4.655776 3.414586 3.893182 5.378240 2.478866 15 O 1.434456 2.488605 2.944536 2.637331 4.015756 16 H 1.110651 2.176534 3.419274 3.936543 2.447096 17 H 4.013259 3.428268 2.165038 1.103973 5.543841 18 S 2.740207 3.017803 2.697726 1.836050 4.936897 19 O 3.405552 3.350027 3.043865 2.659617 4.983124 6 7 8 9 10 6 H 0.000000 7 C 3.046868 0.000000 8 C 4.310407 2.795972 0.000000 9 H 3.061462 4.223528 3.171856 0.000000 10 C 4.806425 2.420022 1.395105 4.393342 0.000000 11 C 4.296153 1.395446 2.421591 4.817109 1.399697 12 H 5.145217 3.884334 1.088419 3.362524 2.154820 13 H 5.874040 3.406511 2.156246 5.265972 1.089095 14 H 5.122207 2.156781 3.407364 5.887046 2.160651 15 O 2.018426 3.711961 4.325060 2.822610 5.120767 16 H 1.812564 2.668143 4.575859 4.168945 4.822933 17 H 4.402530 4.583745 2.643335 1.769241 4.030448 18 S 3.387970 4.325440 3.884134 2.425303 4.964937 19 O 4.326706 4.371393 3.903370 3.579015 4.808788 11 12 13 14 15 11 C 0.000000 12 H 3.407013 0.000000 13 H 2.160436 2.480774 0.000000 14 H 1.088383 4.304742 2.488106 0.000000 15 O 4.875283 4.986224 6.183663 5.819129 0.000000 16 H 4.043827 5.527240 5.889665 4.732666 2.014590 17 H 4.824375 2.401397 4.715380 5.892498 3.625617 18 S 5.145675 4.230513 5.909538 6.177171 1.671971 19 O 5.007692 4.232340 5.654487 5.952479 2.612584 16 17 18 19 16 H 0.000000 17 H 4.984161 0.000000 18 S 3.434574 2.440808 0.000000 19 O 3.809977 2.964097 1.458721 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9720729 0.7881678 0.6593815 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5168772752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_IRC.chk" B after Tr= -0.000322 -0.000240 -0.000569 Rot= 1.000000 0.000290 -0.000062 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772088350220E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-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=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134352 0.000024527 -0.000184910 2 6 0.000026768 -0.000000670 -0.000070513 3 6 -0.000020423 -0.000043108 -0.000045524 4 6 -0.000014307 -0.000083761 -0.000065963 5 1 -0.000001881 -0.000005788 -0.000002739 6 1 0.000021072 -0.000099179 -0.000211193 7 6 -0.000027774 -0.000038291 -0.000018102 8 6 -0.000042454 0.000026510 0.000033420 9 1 -0.000004861 -0.000022299 -0.000015799 10 6 -0.000059197 0.000034431 0.000099090 11 6 -0.000034297 0.000034314 0.000064150 12 1 -0.000003336 0.000005365 0.000004447 13 1 0.000002589 0.000013914 0.000014362 14 1 0.000000989 0.000004989 0.000011019 15 8 -0.000216853 0.000118012 0.000249438 16 1 0.000058518 -0.000153879 0.000127343 17 1 -0.000002006 0.000006343 -0.000018032 18 16 0.000074151 -0.000019892 0.000052284 19 8 0.000108950 0.000198461 -0.000022775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249438 RMS 0.000082206 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.300750212 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 12.21476 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001396 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070837 2.040057 0.556290 2 6 0 -0.805986 1.011776 0.374647 3 6 0 -0.531251 -0.326081 0.903958 4 6 0 0.625294 -0.610798 1.580000 5 1 0 -2.154330 2.181304 -0.882156 6 1 0 0.847659 2.051123 1.312991 7 6 0 -1.980192 1.183197 -0.479042 8 6 0 -1.469919 -1.393771 0.560287 9 1 0 1.205003 0.141083 2.102514 10 6 0 -2.556602 -1.163028 -0.211523 11 6 0 -2.820453 0.158465 -0.747848 12 1 0 -1.256090 -2.385717 0.957430 13 1 0 -3.260844 -1.957721 -0.457993 14 1 0 -3.703285 0.286519 -1.370515 15 8 0 1.741460 1.136445 -0.436926 16 1 0 -0.006836 2.972519 0.010940 17 1 0 0.860334 -1.616478 1.904251 18 16 0 2.028602 -0.270907 -0.276147 19 8 0 1.777626 -1.375401 -1.139681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363516 0.000000 3 C 2.466170 1.464756 0.000000 4 C 2.895244 2.476728 1.369559 0.000000 5 H 2.653384 2.182976 3.480168 4.645897 0.000000 6 H 1.084514 2.166858 2.778453 2.684505 3.721230 7 C 2.452110 1.461824 2.507995 3.774470 1.090433 8 C 3.763658 2.502384 1.462590 2.458207 3.915383 9 H 2.698749 2.790647 2.160870 1.083702 4.935168 10 C 4.213398 2.852722 2.459029 3.693098 3.434549 11 C 3.687916 2.458905 2.864209 4.228926 2.133925 12 H 4.637793 3.476375 2.184113 2.660364 5.004857 13 H 5.301989 3.941767 3.459456 4.590172 4.305324 14 H 4.586008 3.459181 3.950988 5.314820 2.495590 15 O 2.143356 2.676505 3.016980 2.892521 4.057973 16 H 1.083017 2.148357 3.457348 3.962536 2.456699 17 H 3.976249 3.467568 2.145278 1.082486 5.592443 18 S 3.141075 3.178631 2.819315 2.351613 4.886462 19 O 4.177894 3.829732 3.257060 3.051090 5.308177 6 7 8 9 10 6 H 0.000000 7 C 3.458528 0.000000 8 C 4.219601 2.825128 0.000000 9 H 2.097450 4.230355 3.448109 0.000000 10 C 4.923810 2.430758 1.352705 4.604905 0.000000 11 C 4.613486 1.352172 2.438154 4.932461 1.450381 12 H 4.923183 3.914705 1.089680 3.708492 2.133718 13 H 6.007246 3.392031 2.135964 5.559223 1.090064 14 H 5.570110 2.137243 3.396953 6.014514 2.181589 15 O 2.167424 3.722184 4.208253 2.779801 4.879726 16 H 1.809549 2.708485 4.637551 3.722938 4.863491 17 H 3.714976 4.646166 2.699244 1.801978 4.044449 18 S 3.051526 4.269194 3.768302 2.550702 4.671633 19 O 4.315264 4.593915 3.665621 3.624838 4.437579 11 12 13 14 15 11 C 0.000000 12 H 3.439196 0.000000 13 H 2.180872 2.491112 0.000000 14 H 1.087890 4.306847 2.462734 0.000000 15 O 4.675914 4.830648 5.881952 5.589205 0.000000 16 H 4.051061 5.582756 5.925852 4.773547 2.574546 17 H 4.871576 2.442836 4.762431 5.930608 3.719689 18 S 4.890828 4.096747 5.554876 5.861987 1.445317 19 O 4.862984 3.823878 5.117614 5.731984 2.608552 16 17 18 19 16 H 0.000000 17 H 5.039395 0.000000 18 S 3.839953 2.815946 0.000000 19 O 4.838660 3.188270 1.424284 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487953 0.8073732 0.6867419 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6974322273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_IRC.chk" B after Tr= 0.012930 0.005900 0.008282 Rot= 0.999984 -0.005556 -0.000730 0.000335 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553485783701E-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=8.82D-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 -0.000872515 0.000856691 0.000970415 2 6 -0.000474201 -0.000023775 0.000180038 3 6 -0.000368483 0.000123148 0.000064652 4 6 -0.000606053 0.000083119 0.001222373 5 1 -0.000019831 -0.000000495 -0.000010533 6 1 -0.000145282 0.000061672 -0.000107151 7 6 -0.000110637 0.000092848 0.000047422 8 6 0.000067004 -0.000030888 0.000016282 9 1 -0.000070371 -0.000051377 -0.000004325 10 6 -0.000052079 -0.000012039 -0.000116248 11 6 -0.000068193 -0.000150556 -0.000078209 12 1 -0.000000301 -0.000006709 -0.000006751 13 1 0.000004364 -0.000004547 -0.000012549 14 1 0.000004660 -0.000016671 -0.000018862 15 8 0.001656810 -0.000070080 -0.000833237 16 1 -0.000208855 0.000090258 0.000211423 17 1 -0.000086754 0.000010619 0.000132953 18 16 0.001146619 -0.000581941 -0.001539112 19 8 0.000204097 -0.000369277 -0.000118580 ------------------------------------------------------------------- Cartesian Forces: Max 0.001656810 RMS 0.000470585 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 = 0.000003256 at pt 16 Maximum DWI gradient std dev = 0.078100110 at pt 19 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.26569 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055002 2.048540 0.567884 2 6 0 -0.808631 1.015293 0.377299 3 6 0 -0.532276 -0.325769 0.907131 4 6 0 0.614002 -0.609603 1.593896 5 1 0 -2.157609 2.181444 -0.882803 6 1 0 0.847699 2.052743 1.307348 7 6 0 -1.983235 1.183536 -0.479178 8 6 0 -1.470597 -1.394527 0.559586 9 1 0 1.204466 0.143551 2.101664 10 6 0 -2.556256 -1.164272 -0.212205 11 6 0 -2.820874 0.158197 -0.749033 12 1 0 -1.255926 -2.386497 0.956377 13 1 0 -3.260182 -1.958787 -0.459935 14 1 0 -3.702971 0.284296 -1.373252 15 8 0 1.757547 1.132610 -0.444225 16 1 0 -0.031754 2.986463 0.033785 17 1 0 0.850498 -1.614286 1.919462 18 16 0 2.033752 -0.272142 -0.283435 19 8 0 1.779553 -1.378808 -1.140865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360067 0.000000 3 C 2.469277 1.468176 0.000000 4 C 2.903602 2.478765 1.366075 0.000000 5 H 2.649113 2.183462 3.483057 4.648205 0.000000 6 H 1.084064 2.164422 2.778818 2.687901 3.720914 7 C 2.449282 1.463405 2.511004 3.776060 1.090477 8 C 3.765930 2.505725 1.464061 2.455902 3.916636 9 H 2.702357 2.790327 2.159501 1.083382 4.935950 10 C 4.213000 2.855208 2.460182 3.690555 3.435468 11 C 3.684878 2.460154 2.866144 4.228144 2.133389 12 H 4.641014 3.479595 2.184650 2.657144 5.006167 13 H 5.301464 3.944137 3.460793 4.587791 4.305346 14 H 4.582895 3.460635 3.952928 5.314065 2.495568 15 O 2.182190 2.697023 3.032544 2.914951 4.076868 16 H 1.082815 2.146405 3.461812 3.972737 2.451009 17 H 3.984454 3.470686 2.144098 1.082272 5.595442 18 S 3.166348 3.189545 2.829279 2.377801 4.893550 19 O 4.200073 3.838650 3.263086 3.070684 5.314437 6 7 8 9 10 6 H 0.000000 7 C 3.458524 0.000000 8 C 4.221056 2.826347 0.000000 9 H 2.098388 4.231283 3.449587 0.000000 10 C 4.923936 2.431425 1.351790 4.605152 0.000000 11 C 4.612639 1.351214 2.438582 4.932550 1.451595 12 H 4.924965 3.915985 1.089740 3.710304 2.133138 13 H 6.007525 3.391925 2.135516 5.560099 1.090016 14 H 5.569706 2.136701 3.396735 6.014798 2.182048 15 O 2.177724 3.741293 4.220778 2.786698 4.892688 16 H 1.807550 2.705912 4.641100 3.726461 4.864383 17 H 3.717768 4.648799 2.699081 1.802355 4.043822 18 S 3.056535 4.277090 3.775035 2.559143 4.676446 19 O 4.317134 4.600219 3.668141 3.627988 4.439333 11 12 13 14 15 11 C 0.000000 12 H 3.439906 0.000000 13 H 2.181327 2.491168 0.000000 14 H 1.087956 4.306779 2.462038 0.000000 15 O 4.690877 4.840126 5.893606 5.603570 0.000000 16 H 4.048590 5.587350 5.926382 4.770670 2.620471 17 H 4.872528 2.441488 4.762132 5.931330 3.735665 18 S 4.895852 4.102391 5.558926 5.865775 1.440649 19 O 4.866194 3.824656 5.118493 5.733934 2.606340 16 17 18 19 16 H 0.000000 17 H 5.049856 0.000000 18 S 3.871105 2.837991 0.000000 19 O 4.869931 3.206898 1.422853 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6396494 0.8037484 0.6844234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3044300429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_IRC.chk" B after Tr= -0.000392 0.000184 0.000270 Rot= 1.000000 -0.000030 0.000032 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585168152810E-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=2.42D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=8.49D-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=2.25D-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 -0.001668033 0.001154922 0.001449878 2 6 -0.000533521 0.000216510 0.000316746 3 6 -0.000347334 0.000140204 0.000272535 4 6 -0.001195527 0.000185875 0.001782145 5 1 -0.000035913 0.000000237 -0.000007862 6 1 -0.000112132 0.000059216 -0.000098069 7 6 -0.000306752 0.000087063 0.000048807 8 6 -0.000002265 -0.000061509 -0.000032249 9 1 -0.000063267 -0.000022862 0.000004107 10 6 -0.000010455 -0.000095429 -0.000141742 11 6 -0.000083088 -0.000131823 -0.000140075 12 1 0.000003404 -0.000008966 -0.000014092 13 1 0.000008877 -0.000010999 -0.000022784 14 1 0.000005896 -0.000024986 -0.000029108 15 8 0.002651846 -0.000391538 -0.001228518 16 1 -0.000288800 0.000115828 0.000298420 17 1 -0.000125914 0.000025077 0.000191488 18 16 0.001773466 -0.000643607 -0.002448142 19 8 0.000329511 -0.000593212 -0.000201485 ------------------------------------------------------------------- Cartesian Forces: Max 0.002651846 RMS 0.000733994 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 = 0.000001791 at pt 14 Maximum DWI gradient std dev = 0.039894392 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 0.53135 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039683 2.056676 0.579374 2 6 0 -0.811694 1.018628 0.380077 3 6 0 -0.533706 -0.325174 0.910275 4 6 0 0.602837 -0.607942 1.607709 5 1 0 -2.161257 2.181595 -0.883098 6 1 0 0.846579 2.054996 1.302803 7 6 0 -1.986492 1.183902 -0.479011 8 6 0 -1.471244 -1.395126 0.558935 9 1 0 1.202876 0.146227 2.101935 10 6 0 -2.555921 -1.165514 -0.213084 11 6 0 -2.821410 0.157756 -0.750248 12 1 0 -1.255541 -2.387164 0.955142 13 1 0 -3.259222 -1.960071 -0.462249 14 1 0 -3.702628 0.281963 -1.376192 15 8 0 1.773757 1.129219 -0.451345 16 1 0 -0.057025 3.000142 0.057245 17 1 0 0.839852 -1.611529 1.935621 18 16 0 2.039084 -0.273578 -0.290875 19 8 0 1.781563 -1.382495 -1.142166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357242 0.000000 3 C 2.472141 1.471119 0.000000 4 C 2.911152 2.480666 1.363122 0.000000 5 H 2.645480 2.183901 3.485541 4.650360 0.000000 6 H 1.083713 2.162256 2.779294 2.691397 3.720385 7 C 2.446896 1.464752 2.513566 3.777530 1.090513 8 C 3.768057 2.508625 1.465337 2.453853 3.917717 9 H 2.705740 2.790048 2.158237 1.083087 4.936652 10 C 4.212797 2.857384 2.461191 3.688350 3.436250 11 C 3.682342 2.461238 2.867777 4.227495 2.132926 12 H 4.643977 3.482401 2.185145 2.654250 5.007294 13 H 5.301133 3.946208 3.461958 4.585682 4.305350 14 H 4.580255 3.461886 3.954569 5.313438 2.495509 15 O 2.220264 2.718096 3.048550 2.937428 4.096125 16 H 1.082635 2.144794 3.465921 3.982163 2.445824 17 H 3.991918 3.473477 2.143060 1.082077 5.598180 18 S 3.191398 3.201079 2.839836 2.404002 4.901169 19 O 4.222055 3.848064 3.269697 3.090492 5.321249 6 7 8 9 10 6 H 0.000000 7 C 3.458317 0.000000 8 C 4.222438 2.827402 0.000000 9 H 2.099753 4.232035 3.450729 0.000000 10 C 4.924084 2.432020 1.351022 4.605272 0.000000 11 C 4.611798 1.350420 2.438924 4.932541 1.452609 12 H 4.926719 3.917090 1.089792 3.711740 2.132644 13 H 6.007810 3.391857 2.135146 5.560742 1.089971 14 H 5.569196 2.136247 3.396530 6.014961 2.182417 15 O 2.189465 3.760748 4.233558 2.794891 4.905984 16 H 1.805884 2.703542 4.644360 3.730006 4.865207 17 H 3.720741 4.651140 2.698751 1.802540 4.043159 18 S 3.063354 4.285429 3.781857 2.569245 4.681417 19 O 4.320696 4.606996 3.670785 3.632638 4.441176 11 12 13 14 15 11 C 0.000000 12 H 3.440482 0.000000 13 H 2.181700 2.491213 0.000000 14 H 1.088016 4.306691 2.461426 0.000000 15 O 4.706234 4.849722 5.905482 5.618183 0.000000 16 H 4.046359 5.591576 5.926858 4.767982 2.666605 17 H 4.873305 2.440004 4.761688 5.931909 3.752530 18 S 4.901170 4.107841 5.562883 5.869735 1.436659 19 O 4.869634 3.825188 5.119121 5.735987 2.604996 16 17 18 19 16 H 0.000000 17 H 5.059663 0.000000 18 S 3.902833 2.861041 0.000000 19 O 4.901684 3.226771 1.421517 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6305218 0.8000248 0.6820325 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9046372642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627749202624E-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=2.27D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.02D-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 -0.002031600 0.001286682 0.001705560 2 6 -0.000632323 0.000321402 0.000416134 3 6 -0.000400603 0.000183316 0.000373542 4 6 -0.001492211 0.000302447 0.002085114 5 1 -0.000049152 0.000000969 -0.000002179 6 1 -0.000110455 0.000065072 -0.000081873 7 6 -0.000443216 0.000089938 0.000093124 8 6 -0.000034371 -0.000056841 -0.000049548 9 1 -0.000070768 -0.000003520 0.000018751 10 6 0.000008227 -0.000141140 -0.000187796 11 6 -0.000109204 -0.000149727 -0.000179101 12 1 0.000005811 -0.000007779 -0.000016874 13 1 0.000014650 -0.000016803 -0.000032469 14 1 0.000007113 -0.000031162 -0.000037775 15 8 0.003221820 -0.000469439 -0.001406243 16 1 -0.000333068 0.000126418 0.000346701 17 1 -0.000153059 0.000039992 0.000229677 18 16 0.002191581 -0.000767419 -0.003007408 19 8 0.000410826 -0.000772406 -0.000267337 ------------------------------------------------------------------- Cartesian Forces: Max 0.003221820 RMS 0.000887743 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 = 0.000001224 at pt 14 Maximum DWI gradient std dev = 0.022590125 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.79704 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024895 2.064412 0.590728 2 6 0 -0.815245 1.021827 0.383052 3 6 0 -0.535579 -0.324271 0.913431 4 6 0 0.591818 -0.605709 1.621350 5 1 0 -2.165431 2.181791 -0.882872 6 1 0 0.844245 2.057801 1.299518 7 6 0 -1.990056 1.184302 -0.478473 8 6 0 -1.471893 -1.395548 0.558354 9 1 0 1.200230 0.149325 2.103224 10 6 0 -2.555571 -1.166788 -0.214217 11 6 0 -2.822082 0.157130 -0.751515 12 1 0 -1.255015 -2.387652 0.953876 13 1 0 -3.257901 -1.961626 -0.465031 14 1 0 -3.702263 0.279487 -1.379374 15 8 0 1.790143 1.126248 -0.458171 16 1 0 -0.082194 3.013276 0.080876 17 1 0 0.828628 -1.608086 1.952489 18 16 0 2.044626 -0.275223 -0.298505 19 8 0 1.783663 -1.386494 -1.143591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354971 0.000000 3 C 2.474686 1.473599 0.000000 4 C 2.917726 2.482353 1.360654 0.000000 5 H 2.642500 2.184282 3.487617 4.652280 0.000000 6 H 1.083402 2.160337 2.779792 2.694732 3.719724 7 C 2.444956 1.465881 2.515690 3.778818 1.090541 8 C 3.769979 2.511099 1.466424 2.452082 3.918608 9 H 2.708618 2.789693 2.157065 1.082795 4.937141 10 C 4.212766 2.859283 2.462071 3.686485 3.436901 11 C 3.680302 2.462182 2.869127 4.226952 2.132533 12 H 4.646603 3.484793 2.185582 2.651723 5.008225 13 H 5.300977 3.948013 3.462965 4.583866 4.305344 14 H 4.578097 3.462960 3.955928 5.312913 2.495422 15 O 2.257529 2.739819 3.065009 2.959740 4.115958 16 H 1.082479 2.143489 3.469571 3.990539 2.441322 17 H 3.998452 3.475901 2.142168 1.081893 5.600610 18 S 3.216200 3.213366 2.851080 2.430168 4.909480 19 O 4.243804 3.858104 3.276972 3.110469 5.328788 6 7 8 9 10 6 H 0.000000 7 C 3.457964 0.000000 8 C 4.223676 2.828274 0.000000 9 H 2.101178 4.232524 3.451593 0.000000 10 C 4.924238 2.432543 1.350392 4.605294 0.000000 11 C 4.610991 1.349779 2.439176 4.932402 1.453436 12 H 4.928328 3.918006 1.089837 3.712881 2.132229 13 H 6.008080 3.391825 2.134851 5.561203 1.089928 14 H 5.568626 2.135876 3.396334 6.014970 2.182705 15 O 2.202722 3.780699 4.246605 2.804125 4.919630 16 H 1.804525 2.701472 4.647255 3.733191 4.865964 17 H 3.723620 4.653170 2.698366 1.802583 4.042544 18 S 3.072067 4.294329 3.788831 2.580998 4.686556 19 O 4.326021 4.614361 3.673601 3.638810 4.443080 11 12 13 14 15 11 C 0.000000 12 H 3.440926 0.000000 13 H 2.182003 2.491254 0.000000 14 H 1.088070 4.306589 2.460908 0.000000 15 O 4.722062 4.859461 5.917581 5.633130 0.000000 16 H 4.044432 5.595325 5.927291 4.765588 2.712396 17 H 4.873942 2.438548 4.761209 5.932387 3.769930 18 S 4.906832 4.113204 5.566730 5.873902 1.433310 19 O 4.873334 3.825605 5.119433 5.738159 2.604557 16 17 18 19 16 H 0.000000 17 H 5.068483 0.000000 18 S 3.934656 2.884814 0.000000 19 O 4.933429 3.247600 1.420280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214605 0.7961923 0.6795588 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4987346669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.675851351912E-02 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -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=3.73D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002163871 0.001291515 0.001795130 2 6 -0.000711719 0.000375763 0.000483331 3 6 -0.000451652 0.000226355 0.000434716 4 6 -0.001622146 0.000414167 0.002182596 5 1 -0.000060230 0.000002011 0.000005892 6 1 -0.000110160 0.000068516 -0.000058715 7 6 -0.000546640 0.000091298 0.000148377 8 6 -0.000055005 -0.000037764 -0.000053756 9 1 -0.000078407 0.000013625 0.000033422 10 6 0.000025833 -0.000170667 -0.000232401 11 6 -0.000133049 -0.000166953 -0.000201709 12 1 0.000008074 -0.000005390 -0.000017942 13 1 0.000020881 -0.000021726 -0.000041081 14 1 0.000007564 -0.000034893 -0.000043133 15 8 0.003500371 -0.000481288 -0.001437167 16 1 -0.000345304 0.000122658 0.000362684 17 1 -0.000167016 0.000053450 0.000247558 18 16 0.002423305 -0.000856355 -0.003294060 19 8 0.000459168 -0.000884324 -0.000313741 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500371 RMS 0.000959391 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 = 0.000000839 at pt 33 Maximum DWI gradient std dev = 0.015877940 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.06275 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010580 2.071734 0.601914 2 6 0 -0.819282 1.024938 0.386239 3 6 0 -0.537874 -0.323067 0.916649 4 6 0 0.580952 -0.602895 1.634741 5 1 0 -2.170206 2.182069 -0.882050 6 1 0 0.840817 2.060997 1.297453 7 6 0 -1.993971 1.184745 -0.477562 8 6 0 -1.472550 -1.395801 0.557840 9 1 0 1.196644 0.152929 2.105370 10 6 0 -2.555172 -1.168111 -0.215617 11 6 0 -2.822897 0.156343 -0.752829 12 1 0 -1.254358 -2.387959 0.952612 13 1 0 -3.256178 -1.963460 -0.468324 14 1 0 -3.701918 0.276874 -1.382748 15 8 0 1.806729 1.123573 -0.464688 16 1 0 -0.106896 3.025693 0.104301 17 1 0 0.817062 -1.603961 1.969761 18 16 0 2.050360 -0.277058 -0.306288 19 8 0 1.785855 -1.390741 -1.145144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353133 0.000000 3 C 2.476879 1.475684 0.000000 4 C 2.923302 2.483798 1.358577 0.000000 5 H 2.640105 2.184606 3.489345 4.653937 0.000000 6 H 1.083135 2.158623 2.780208 2.697705 3.719025 7 C 2.443408 1.466828 2.517447 3.779909 1.090562 8 C 3.771660 2.513202 1.467352 2.450568 3.919332 9 H 2.710893 2.789224 2.155964 1.082515 4.937385 10 C 4.212841 2.860945 2.462847 3.684911 3.437446 11 C 3.678675 2.463008 2.870248 4.226479 2.132199 12 H 4.648862 3.486823 2.185960 2.649550 5.008983 13 H 5.300935 3.949590 3.463844 4.582312 4.305336 14 H 4.576358 3.463886 3.957061 5.312458 2.495317 15 O 2.294079 2.762198 3.081887 2.981749 4.136499 16 H 1.082339 2.142429 3.472728 3.997754 2.437588 17 H 4.004017 3.477970 2.141399 1.081721 5.602734 18 S 3.240734 3.226396 2.862979 2.456201 4.918535 19 O 4.265272 3.868770 3.284911 3.130536 5.337098 6 7 8 9 10 6 H 0.000000 7 C 3.457530 0.000000 8 C 4.224706 2.828985 0.000000 9 H 2.102395 4.232754 3.452247 0.000000 10 C 4.924353 2.433000 1.349870 4.605241 0.000000 11 C 4.610224 1.349260 2.439353 4.932142 1.454115 12 H 4.929693 3.918754 1.089875 3.713808 2.131878 13 H 6.008293 3.391820 2.134615 5.561531 1.089886 14 H 5.568035 2.135573 3.396146 6.014835 2.182934 15 O 2.217406 3.801215 4.259869 2.814170 4.933562 16 H 1.803444 2.699760 4.649765 3.735809 4.866661 17 H 3.726188 4.654909 2.697994 1.802536 4.042005 18 S 3.082447 4.303814 3.795945 2.594189 4.691814 19 O 4.332882 4.622324 3.676600 3.646359 4.445009 11 12 13 14 15 11 C 0.000000 12 H 3.441266 0.000000 13 H 2.182256 2.491293 0.000000 14 H 1.088119 4.306482 2.460478 0.000000 15 O 4.738354 4.869276 5.929824 5.648445 0.000000 16 H 4.042834 5.598564 5.927691 4.763560 2.757494 17 H 4.874471 2.437216 4.760754 5.932793 3.787536 18 S 4.912827 4.118482 5.570418 5.878292 1.430459 19 O 4.877292 3.825954 5.119394 5.740475 2.604847 16 17 18 19 16 H 0.000000 17 H 5.076154 0.000000 18 S 3.966170 2.908969 0.000000 19 O 4.964726 3.269046 1.419131 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6125335 0.7922619 0.6770093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0892702216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.725856038514E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-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=8.54D-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 -0.002151833 0.001223844 0.001776788 2 6 -0.000772086 0.000397690 0.000525575 3 6 -0.000495712 0.000264309 0.000469430 4 6 -0.001639757 0.000509745 0.002146127 5 1 -0.000069454 0.000003322 0.000014941 6 1 -0.000110645 0.000069271 -0.000034863 7 6 -0.000623577 0.000092816 0.000204209 8 6 -0.000067077 -0.000013736 -0.000049965 9 1 -0.000084599 0.000027997 0.000045379 10 6 0.000043997 -0.000188795 -0.000272491 11 6 -0.000153830 -0.000180085 -0.000211131 12 1 0.000009914 -0.000002563 -0.000017689 13 1 0.000027070 -0.000025591 -0.000048465 14 1 0.000007165 -0.000036768 -0.000045535 15 8 0.003583479 -0.000465084 -0.001380272 16 1 -0.000335558 0.000111366 0.000355174 17 1 -0.000170036 0.000064367 0.000249603 18 16 0.002519346 -0.000914369 -0.003380909 19 8 0.000483193 -0.000937737 -0.000345904 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583479 RMS 0.000975681 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= -0.0002777092 Current lowest Hessian eigenvalue = 0.0000111472 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000564 at pt 67 Maximum DWI gradient std dev = 0.012445577 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.32846 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003310 2.078651 0.612893 2 6 0 -0.823809 1.028004 0.389648 3 6 0 -0.540580 -0.321570 0.919971 4 6 0 0.570253 -0.599506 1.647817 5 1 0 -2.175655 2.182459 -0.880564 6 1 0 0.836393 2.064463 1.296549 7 6 0 -1.998279 1.185241 -0.476272 8 6 0 -1.473217 -1.395895 0.557394 9 1 0 1.192220 0.157092 2.108234 10 6 0 -2.554689 -1.169495 -0.217296 11 6 0 -2.823863 0.155414 -0.754178 12 1 0 -1.253578 -2.388084 0.951377 13 1 0 -3.254010 -1.965580 -0.472173 14 1 0 -3.701635 0.274129 -1.386256 15 8 0 1.823538 1.121092 -0.470891 16 1 0 -0.130848 3.037293 0.127182 17 1 0 0.805376 -1.599176 1.987152 18 16 0 2.056272 -0.279075 -0.314179 19 8 0 1.788140 -1.395173 -1.146839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351635 0.000000 3 C 2.478713 1.477434 0.000000 4 C 2.927895 2.484992 1.356819 0.000000 5 H 2.638233 2.184878 3.490783 4.655325 0.000000 6 H 1.082908 2.157079 2.780472 2.700177 3.718357 7 C 2.442205 1.467624 2.518901 3.780798 1.090577 8 C 3.773086 2.514986 1.468145 2.449291 3.919919 9 H 2.712513 2.788620 2.154920 1.082252 4.937369 10 C 4.212980 2.862399 2.463532 3.683584 3.437905 11 C 3.677396 2.463730 2.871180 4.226051 2.131914 12 H 4.650748 3.488538 2.186282 2.647716 5.009601 13 H 5.300964 3.950969 3.464612 4.580994 4.305330 14 H 4.574986 3.464685 3.958006 5.312049 2.495208 15 O 2.329995 2.785254 3.099165 3.003349 4.157869 16 H 1.082209 2.141571 3.475394 4.003771 2.434651 17 H 4.008612 3.479704 2.140735 1.081559 5.604561 18 S 3.264998 3.240169 2.875513 2.482007 4.928403 19 O 4.286420 3.880059 3.293519 3.150624 5.346216 6 7 8 9 10 6 H 0.000000 7 C 3.457065 0.000000 8 C 4.225486 2.829562 0.000000 9 H 2.103214 4.232735 3.452742 0.000000 10 C 4.924394 2.433402 1.349438 4.605133 0.000000 11 C 4.609493 1.348838 2.439473 4.931768 1.454676 12 H 4.930751 3.919364 1.089909 3.714589 2.131582 13 H 6.008413 3.391836 2.134426 5.561763 1.089846 14 H 5.567445 2.135326 3.395969 6.014563 2.183118 15 O 2.233439 3.822359 4.273311 2.824845 4.947724 16 H 1.802602 2.698435 4.651903 3.737732 4.867313 17 H 3.728290 4.656385 2.697687 1.802439 4.041565 18 S 3.094305 4.313918 3.803186 2.608624 4.697148 19 O 4.341089 4.630893 3.679791 3.655154 4.446926 11 12 13 14 15 11 C 0.000000 12 H 3.441525 0.000000 13 H 2.182469 2.491331 0.000000 14 H 1.088163 4.306377 2.460124 0.000000 15 O 4.755115 4.879119 5.942141 5.664166 0.000000 16 H 4.041578 5.601298 5.928078 4.761941 2.801633 17 H 4.874921 2.436083 4.760373 5.933152 3.805061 18 S 4.919156 4.123671 5.573900 5.882931 1.428003 19 O 4.881504 3.826282 5.118966 5.742954 2.605715 16 17 18 19 16 H 0.000000 17 H 5.082603 0.000000 18 S 3.997073 2.933178 0.000000 19 O 4.995238 3.290797 1.418059 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037907 0.7882424 0.6743875 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6780502887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775411060027E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.35D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002056366 0.001119532 0.001689536 2 6 -0.000813066 0.000400479 0.000548418 3 6 -0.000529061 0.000294002 0.000486701 4 6 -0.001585841 0.000582880 0.002026365 5 1 -0.000076931 0.000004730 0.000023935 6 1 -0.000110030 0.000067611 -0.000013157 7 6 -0.000679159 0.000094555 0.000254370 8 6 -0.000073192 0.000009719 -0.000042144 9 1 -0.000088348 0.000039615 0.000053799 10 6 0.000062978 -0.000198868 -0.000305662 11 6 -0.000170904 -0.000187251 -0.000209989 12 1 0.000011279 0.000000216 -0.000016573 13 1 0.000032866 -0.000028318 -0.000054488 14 1 0.000006033 -0.000037233 -0.000045458 15 8 0.003537967 -0.000442356 -0.001275462 16 1 -0.000312286 0.000097270 0.000331795 17 1 -0.000164647 0.000072100 0.000239976 18 16 0.002519679 -0.000945646 -0.003323684 19 8 0.000489030 -0.000943037 -0.000368279 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537967 RMS 0.000955641 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 = 0.000000368 at pt 33 Maximum DWI gradient std dev = 0.010550099 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.59418 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016821 2.085187 0.623617 2 6 0 -0.828829 1.031058 0.393286 3 6 0 -0.543685 -0.319791 0.923430 4 6 0 0.559740 -0.595566 1.660518 5 1 0 -2.181842 2.182987 -0.878364 6 1 0 0.831072 2.068120 1.296715 7 6 0 -2.003016 1.185804 -0.474599 8 6 0 -1.473894 -1.395842 0.557016 9 1 0 1.187053 0.161839 2.111694 10 6 0 -2.554093 -1.170950 -0.219261 11 6 0 -2.824989 0.154363 -0.755546 12 1 0 -1.252681 -2.388034 0.950187 13 1 0 -3.251360 -1.967988 -0.476616 14 1 0 -3.701457 0.271258 -1.389835 15 8 0 1.840585 1.118719 -0.476784 16 1 0 -0.153862 3.048043 0.149233 17 1 0 0.793773 -1.593774 2.004395 18 16 0 2.062353 -0.281272 -0.322125 19 8 0 1.790514 -1.399725 -1.148695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350407 0.000000 3 C 2.480201 1.478903 0.000000 4 C 2.931557 2.485942 1.355322 0.000000 5 H 2.636822 2.185104 3.491980 4.656453 0.000000 6 H 1.082716 2.155679 2.780543 2.702073 3.717770 7 C 2.441299 1.468294 2.520109 3.781497 1.090587 8 C 3.774263 2.516497 1.468821 2.448230 3.920398 9 H 2.713476 2.787875 2.153925 1.082009 4.937098 10 C 4.213149 2.863667 2.464134 3.682471 3.438296 11 C 3.676408 2.464358 2.871956 4.225654 2.131674 12 H 4.652280 3.489982 2.186554 2.646201 5.010107 13 H 5.301036 3.952171 3.465283 4.579887 4.305329 14 H 4.573934 3.465373 3.958796 5.311670 2.495103 15 O 2.365354 2.809000 3.116834 3.024467 4.180174 16 H 1.082087 2.140881 3.477593 4.008628 2.432485 17 H 4.012277 3.481128 2.140166 1.081407 5.606114 18 S 3.289000 3.254682 2.888655 2.507489 4.939147 19 O 4.307222 3.891962 3.302794 3.170671 5.356167 6 7 8 9 10 6 H 0.000000 7 C 3.456601 0.000000 8 C 4.225998 2.830034 0.000000 9 H 2.103525 4.232488 3.453120 0.000000 10 C 4.924337 2.433757 1.349078 4.604981 0.000000 11 C 4.608798 1.348495 2.439551 4.931288 1.455143 12 H 4.931472 3.919864 1.089938 3.715273 2.131332 13 H 6.008420 3.391868 2.134275 5.561926 1.089808 14 H 5.566873 2.135123 3.395805 6.014167 2.183267 15 O 2.250729 3.844187 4.286902 2.836008 4.962066 16 H 1.801960 2.697494 4.653696 3.738914 4.867936 17 H 3.729835 4.657627 2.697480 1.802321 4.041242 18 S 3.107465 4.324672 3.810538 2.624114 4.702519 19 O 4.350461 4.640069 3.683182 3.665077 4.448797 11 12 13 14 15 11 C 0.000000 12 H 3.441724 0.000000 13 H 2.182652 2.491370 0.000000 14 H 1.088202 4.306280 2.459834 0.000000 15 O 4.772344 4.888953 5.954466 5.680324 0.000000 16 H 4.040659 5.603558 5.928469 4.760745 2.844646 17 H 4.875315 2.435196 4.760100 5.933485 3.822262 18 S 4.925824 4.128762 5.577134 5.887852 1.425860 19 O 4.885962 3.826630 5.118116 5.745614 2.607016 16 17 18 19 16 H 0.000000 17 H 5.087839 0.000000 18 S 4.027174 2.957136 0.000000 19 O 5.024725 3.312571 1.417057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952699 0.7841427 0.6716953 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2664250585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.823048253238E-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=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.89D-08 Max=6.42D-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 -0.001916704 0.001002292 0.001560782 2 6 -0.000835746 0.000392041 0.000555884 3 6 -0.000550439 0.000314468 0.000491250 4 6 -0.001488784 0.000631398 0.001859568 5 1 -0.000082705 0.000006008 0.000032146 6 1 -0.000107835 0.000064364 0.000004722 7 6 -0.000716953 0.000096135 0.000296020 8 6 -0.000074984 0.000029960 -0.000033113 9 1 -0.000089547 0.000048420 0.000058829 10 6 0.000081776 -0.000202939 -0.000330515 11 6 -0.000184231 -0.000188409 -0.000200496 12 1 0.000012240 0.000002684 -0.000015035 13 1 0.000038008 -0.000029904 -0.000059027 14 1 0.000004379 -0.000036650 -0.000043481 15 8 0.003410351 -0.000421649 -0.001149114 16 1 -0.000282211 0.000083268 0.000299176 17 1 -0.000153489 0.000076495 0.000222596 18 16 0.002455656 -0.000956273 -0.003165747 19 8 0.000481219 -0.000911709 -0.000384443 ------------------------------------------------------------------- Cartesian Forces: Max 0.003410351 RMS 0.000912728 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 = 0.000000229 at pt 33 Maximum DWI gradient std dev = 0.009169516 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.85989 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029998 2.091383 0.634033 2 6 0 -0.834338 1.034128 0.397154 3 6 0 -0.547174 -0.317742 0.927044 4 6 0 0.549434 -0.591114 1.672796 5 1 0 -2.188821 2.183668 -0.875415 6 1 0 0.824949 2.071923 1.297822 7 6 0 -2.008211 1.186441 -0.472539 8 6 0 -1.474577 -1.395654 0.556700 9 1 0 1.181233 0.167164 2.115644 10 6 0 -2.553361 -1.172481 -0.221516 11 6 0 -2.826286 0.153206 -0.756910 12 1 0 -1.251664 -2.387819 0.949047 13 1 0 -3.248200 -1.970680 -0.481673 14 1 0 -3.701426 0.268270 -1.393426 15 8 0 1.857881 1.116379 -0.482377 16 1 0 -0.175844 3.057962 0.170229 17 1 0 0.782426 -1.587821 2.021253 18 16 0 2.068596 -0.283654 -0.330064 19 8 0 1.792970 -1.404331 -1.150739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349394 0.000000 3 C 2.481373 1.480135 0.000000 4 C 2.934376 2.486664 1.354041 0.000000 5 H 2.635805 2.185291 3.492981 4.657342 0.000000 6 H 1.082557 2.154404 2.780413 2.703383 3.717292 7 C 2.440645 1.468857 2.521116 3.782024 1.090592 8 C 3.775211 2.517777 1.469396 2.447361 3.920796 9 H 2.713830 2.786999 2.152973 1.081790 4.936597 10 C 4.213329 2.864772 2.464661 3.681541 3.438635 11 C 3.675660 2.464902 2.872602 4.225277 2.131474 12 H 4.653489 3.491199 2.186780 2.644979 5.010531 13 H 5.301131 3.953219 3.465866 4.578970 4.305337 14 H 4.573151 3.465964 3.959456 5.311314 2.495006 15 O 2.400228 2.833440 3.134878 3.045051 4.203497 16 H 1.081970 2.140330 3.479372 4.012417 2.431016 17 H 4.015091 3.482275 2.139680 1.081264 5.607417 18 S 3.312761 3.269927 2.902367 2.532554 4.950827 19 O 4.327660 3.904459 3.312723 3.190619 5.366954 6 7 8 9 10 6 H 0.000000 7 C 3.456162 0.000000 8 C 4.226248 2.830426 0.000000 9 H 2.103302 4.232040 3.453408 0.000000 10 C 4.924178 2.434074 1.348777 4.604797 0.000000 11 C 4.608136 1.348216 2.439601 4.930716 1.455535 12 H 4.931862 3.920281 1.089962 3.715894 2.131121 13 H 6.008310 3.391912 2.134154 5.562041 1.089773 14 H 5.566332 2.134958 3.395657 6.013663 2.183389 15 O 2.269168 3.866739 4.300612 2.847556 4.976544 16 H 1.801479 2.696908 4.655186 3.739386 4.868542 17 H 3.730802 4.658667 2.697389 1.802200 4.041039 18 S 3.121765 4.336108 3.817979 2.640480 4.707896 19 O 4.360832 4.649841 3.686771 3.676013 4.450596 11 12 13 14 15 11 C 0.000000 12 H 3.441879 0.000000 13 H 2.182810 2.491409 0.000000 14 H 1.088238 4.306195 2.459594 0.000000 15 O 4.790041 4.898740 5.966741 5.696945 0.000000 16 H 4.040054 5.605397 5.928877 4.759950 2.886464 17 H 4.875671 2.434573 4.759955 5.933804 3.838940 18 S 4.932840 4.133735 5.580086 5.893090 1.423971 19 O 4.890659 3.827029 5.116815 5.748467 2.608620 16 17 18 19 16 H 0.000000 17 H 5.091941 0.000000 18 S 4.056377 2.980566 0.000000 19 O 5.053042 3.334127 1.416119 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869998 0.7799720 0.6689333 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8553976299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867914088781E-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=5.75D-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 -0.001758207 0.000886841 0.001410045 2 6 -0.000841853 0.000377103 0.000550945 3 6 -0.000559680 0.000326048 0.000485341 4 6 -0.001368440 0.000656110 0.001671106 5 1 -0.000086824 0.000006959 0.000039145 6 1 -0.000104108 0.000060386 0.000018092 7 6 -0.000739655 0.000097001 0.000328215 8 6 -0.000073364 0.000046060 -0.000024945 9 1 -0.000088482 0.000054496 0.000061027 10 6 0.000098951 -0.000202224 -0.000346353 11 6 -0.000194154 -0.000184420 -0.000184579 12 1 0.000012912 0.000004731 -0.000013437 13 1 0.000042288 -0.000030402 -0.000061971 14 1 0.000002394 -0.000035319 -0.000040150 15 8 0.003233176 -0.000405626 -0.001017727 16 1 -0.000250180 0.000070813 0.000262509 17 1 -0.000138926 0.000077777 0.000200784 18 16 0.002350756 -0.000951797 -0.002941427 19 8 0.000463397 -0.000854536 -0.000396618 ------------------------------------------------------------------- Cartesian Forces: Max 0.003233176 RMS 0.000856456 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000132 at pt 33 Maximum DWI gradient std dev = 0.008099359 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.12561 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042887 2.097292 0.644086 2 6 0 -0.840324 1.037238 0.401241 3 6 0 -0.551025 -0.315435 0.930814 4 6 0 0.539356 -0.586202 1.684607 5 1 0 -2.196632 2.184511 -0.871697 6 1 0 0.818122 2.075865 1.299717 7 6 0 -2.013885 1.187159 -0.470091 8 6 0 -1.475257 -1.395341 0.556435 9 1 0 1.174844 0.173033 2.119996 10 6 0 -2.552480 -1.174087 -0.224050 11 6 0 -2.827767 0.151959 -0.758243 12 1 0 -1.250520 -2.387449 0.947947 13 1 0 -3.244520 -1.973644 -0.487341 14 1 0 -3.701582 0.265174 -1.396962 15 8 0 1.875430 1.114009 -0.487684 16 1 0 -0.196785 3.067110 0.190009 17 1 0 0.771472 -1.581395 2.037527 18 16 0 2.074996 -0.286228 -0.337928 19 8 0 1.795495 -1.408926 -1.152999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348553 0.000000 3 C 2.482271 1.481170 0.000000 4 C 2.936465 2.487188 1.352942 0.000000 5 H 2.635113 2.185446 3.493823 4.658022 0.000000 6 H 1.082427 2.153242 2.780102 2.704154 3.716932 7 C 2.440198 1.469333 2.521960 3.782403 1.090594 8 C 3.775957 2.518862 1.469885 2.446660 3.921133 9 H 2.713660 2.786014 2.152064 1.081594 4.935901 10 C 4.213507 2.865733 2.465120 3.680765 3.438932 11 C 3.675106 2.465370 2.873138 4.224917 2.131307 12 H 4.654418 3.492224 2.186968 2.644015 5.010893 13 H 5.301236 3.954130 3.466372 4.578218 4.305352 14 H 4.572590 3.466470 3.960007 5.310976 2.494921 15 O 2.434684 2.858566 3.153273 3.065070 4.227899 16 H 1.081858 2.139893 3.480788 4.015272 2.430141 17 H 4.017163 3.483182 2.139268 1.081129 5.608500 18 S 3.336307 3.285883 2.916599 2.557112 4.963493 19 O 4.347726 3.917514 3.323275 3.210416 5.378568 6 7 8 9 10 6 H 0.000000 7 C 3.455760 0.000000 8 C 4.226266 2.830757 0.000000 9 H 2.102589 4.231429 3.453629 0.000000 10 C 4.923922 2.434359 1.348525 4.604588 0.000000 11 C 4.607507 1.347989 2.439632 4.930071 1.455866 12 H 4.931956 3.920635 1.089984 3.716471 2.130944 13 H 6.008091 3.391966 2.134056 5.562123 1.089740 14 H 5.565825 2.134823 3.395526 6.013070 2.183491 15 O 2.288638 3.890042 4.314409 2.859414 4.991119 16 H 1.801126 2.696627 4.656418 3.739238 4.869137 17 H 3.731232 4.659533 2.697414 1.802090 4.040951 18 S 3.137052 4.348250 3.825482 2.657552 4.713258 19 O 4.372052 4.660192 3.690551 3.687858 4.452300 11 12 13 14 15 11 C 0.000000 12 H 3.442004 0.000000 13 H 2.182948 2.491450 0.000000 14 H 1.088270 4.306125 2.459395 0.000000 15 O 4.808202 4.908442 5.978921 5.714050 0.000000 16 H 4.039721 5.606874 5.929308 4.759509 2.927105 17 H 4.876000 2.434206 4.759938 5.934117 3.854947 18 S 4.940219 4.138558 5.582737 5.898683 1.422293 19 O 4.895585 3.827491 5.115052 5.751520 2.610409 16 17 18 19 16 H 0.000000 17 H 5.095041 0.000000 18 S 4.084676 3.003235 0.000000 19 O 5.080132 3.355268 1.415243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5790028 0.7757396 0.6661015 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4457388417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_IRC.chk" B after Tr= -0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 0.000058 -0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909576734620E-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=6.72D-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 -0.001596850 0.000781305 0.001251313 2 6 -0.000833487 0.000358567 0.000535865 3 6 -0.000557270 0.000329708 0.000470252 4 6 -0.001238529 0.000659953 0.001478160 5 1 -0.000089368 0.000007449 0.000044710 6 1 -0.000099193 0.000056338 0.000026980 7 6 -0.000749558 0.000096660 0.000350973 8 6 -0.000068852 0.000058026 -0.000019155 9 1 -0.000085626 0.000058051 0.000061046 10 6 0.000113146 -0.000197599 -0.000353024 11 6 -0.000201294 -0.000176425 -0.000163885 12 1 0.000013451 0.000006340 -0.000012061 13 1 0.000045557 -0.000029910 -0.000063260 14 1 0.000000229 -0.000033480 -0.000035924 15 8 0.003029242 -0.000394132 -0.000890842 16 1 -0.000219314 0.000060392 0.000225578 17 1 -0.000122887 0.000076456 0.000177152 18 16 0.002222023 -0.000936562 -0.002677949 19 8 0.000438582 -0.000781137 -0.000405928 ------------------------------------------------------------------- Cartesian Forces: Max 0.003029242 RMS 0.000793512 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 = 0.007247067 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.39133 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055536 2.102973 0.653724 2 6 0 -0.846766 1.040403 0.405527 3 6 0 -0.555204 -0.312886 0.934724 4 6 0 0.529527 -0.580888 1.695920 5 1 0 -2.205299 2.185514 -0.867208 6 1 0 0.810684 2.079965 1.302224 7 6 0 -2.020051 1.187960 -0.467257 8 6 0 -1.475918 -1.394916 0.556203 9 1 0 1.167969 0.179395 2.124678 10 6 0 -2.551444 -1.175764 -0.226845 11 6 0 -2.829449 0.150638 -0.759513 12 1 0 -1.249227 -2.386937 0.946859 13 1 0 -3.240327 -1.976861 -0.493587 14 1 0 -3.701970 0.261983 -1.400376 15 8 0 1.893231 1.111557 -0.492717 16 1 0 -0.216751 3.075575 0.208477 17 1 0 0.761012 -1.574584 2.053061 18 16 0 2.081550 -0.289002 -0.345648 19 8 0 1.798077 -1.413449 -1.155505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347851 0.000000 3 C 2.482943 1.482042 0.000000 4 C 2.937955 2.487545 1.351994 0.000000 5 H 2.634678 2.185577 3.494535 4.658527 0.000000 6 H 1.082321 2.152184 2.779648 2.704474 3.716683 7 C 2.439912 1.469736 2.522670 3.782659 1.090593 8 C 3.776536 2.519785 1.470299 2.446100 3.921425 9 H 2.713083 2.784954 2.151199 1.081421 4.935061 10 C 4.213677 2.866569 2.465516 3.680120 3.439196 11 C 3.674703 2.465772 2.873583 4.224571 2.131169 12 H 4.655118 3.493090 2.187122 2.643270 5.011210 13 H 5.301345 3.954924 3.466809 4.577607 4.305373 14 H 4.572205 3.466903 3.960467 5.310654 2.494848 15 O 2.468790 2.884353 3.171980 3.084507 4.253419 16 H 1.081753 2.139549 3.481903 4.017354 2.429739 17 H 4.018622 3.483888 2.138922 1.081003 5.609395 18 S 3.359676 3.302516 2.931278 2.581079 4.977180 19 O 4.367426 3.931082 3.334400 3.230015 5.390981 6 7 8 9 10 6 H 0.000000 7 C 3.455402 0.000000 8 C 4.226097 2.831042 0.000000 9 H 2.101486 4.230697 3.453796 0.000000 10 C 4.923589 2.434618 1.348313 4.604361 0.000000 11 C 4.606911 1.347803 2.439650 4.929374 1.456147 12 H 4.931808 3.920941 1.090003 3.717009 2.130795 13 H 6.007784 3.392028 2.133977 5.562178 1.089710 14 H 5.565353 2.134712 3.395412 6.012415 2.183576 15 O 2.309012 3.914111 4.328256 2.871530 5.005763 16 H 1.800873 2.696590 4.657435 3.738600 4.869720 17 H 3.731213 4.660254 2.697539 1.801995 4.040964 18 S 3.153186 4.361116 3.833009 2.675170 4.718590 19 O 4.383984 4.671094 3.694500 3.700512 4.453901 11 12 13 14 15 11 C 0.000000 12 H 3.442106 0.000000 13 H 2.183069 2.491491 0.000000 14 H 1.088300 4.306070 2.459228 0.000000 15 O 4.826826 4.918016 5.990972 5.731658 0.000000 16 H 4.039610 5.608052 5.929756 4.759355 2.966658 17 H 4.876307 2.434063 4.760038 5.934426 3.870175 18 S 4.947977 4.143185 5.585081 5.904671 1.420795 19 O 4.900732 3.828012 5.112835 5.754786 2.612278 16 17 18 19 16 H 0.000000 17 H 5.097302 0.000000 18 S 4.112130 3.024954 0.000000 19 O 5.106007 3.375850 1.414428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712977 0.7714554 0.6631999 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0380693151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947887673749E-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=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-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 -0.001442180 0.000689128 0.001094470 2 6 -0.000813020 0.000338234 0.000512564 3 6 -0.000544273 0.000326750 0.000447023 4 6 -0.001108287 0.000647094 0.001291783 5 1 -0.000090452 0.000007411 0.000048772 6 1 -0.000093521 0.000052605 0.000031927 7 6 -0.000748692 0.000094807 0.000364759 8 6 -0.000061703 0.000066280 -0.000016706 9 1 -0.000081504 0.000059451 0.000059493 10 6 0.000123338 -0.000189759 -0.000350915 11 6 -0.000206424 -0.000165590 -0.000139780 12 1 0.000013985 0.000007538 -0.000011109 13 1 0.000047725 -0.000028571 -0.000062923 14 1 -0.000002026 -0.000031324 -0.000031156 15 8 0.002814438 -0.000385964 -0.000773255 16 1 -0.000191333 0.000051933 0.000190862 17 1 -0.000106794 0.000073197 0.000153596 18 16 0.002081348 -0.000913764 -0.002396829 19 8 0.000409375 -0.000699455 -0.000412577 ------------------------------------------------------------------- Cartesian Forces: Max 0.002814438 RMS 0.000728534 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 = 0.006576072 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.65704 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067994 2.108489 0.662904 2 6 0 -0.853634 1.043636 0.409982 3 6 0 -0.559667 -0.310112 0.938737 4 6 0 0.519964 -0.575233 1.706709 5 1 0 -2.214831 2.186667 -0.861967 6 1 0 0.802720 2.084258 1.305171 7 6 0 -2.026717 1.188841 -0.464047 8 6 0 -1.476539 -1.394388 0.555974 9 1 0 1.160680 0.186191 2.129627 10 6 0 -2.550259 -1.177502 -0.229868 11 6 0 -2.831351 0.149258 -0.760683 12 1 0 -1.247754 -2.386298 0.945737 13 1 0 -3.235649 -1.980302 -0.500349 14 1 0 -3.702638 0.258710 -1.403595 15 8 0 1.911281 1.108979 -0.497487 16 1 0 -0.235855 3.083457 0.225599 17 1 0 0.751111 -1.567471 2.067743 18 16 0 2.088251 -0.291984 -0.353158 19 8 0 1.800702 -1.417848 -1.158280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347261 0.000000 3 C 2.483437 1.482779 0.000000 4 C 2.938977 2.487771 1.351174 0.000000 5 H 2.634435 2.185688 3.495141 4.658893 0.000000 6 H 1.082237 2.151224 2.779097 2.704454 3.716528 7 C 2.439747 1.470080 2.523271 3.782818 1.090589 8 C 3.776981 2.520573 1.470651 2.445655 3.921681 9 H 2.712222 2.783856 2.150379 1.081270 4.934127 10 C 4.213837 2.867299 2.465859 3.679583 3.439432 11 C 3.674416 2.466117 2.873952 4.224242 2.131054 12 H 4.655635 3.493825 2.187249 2.642700 5.011490 13 H 5.301454 3.955617 3.467187 4.577112 4.305400 14 H 4.571951 3.467275 3.960851 5.310349 2.494784 15 O 2.502610 2.910760 3.190947 3.103355 4.280076 16 H 1.081653 2.139280 3.482776 4.018825 2.429687 17 H 4.019601 3.484431 2.138631 1.080885 5.610130 18 S 3.382905 3.319782 2.946318 2.604382 4.991904 19 O 4.386774 3.945105 3.346027 3.249377 5.404149 6 7 8 9 10 6 H 0.000000 7 C 3.455085 0.000000 8 C 4.225789 2.831291 0.000000 9 H 2.100124 4.229888 3.453917 0.000000 10 C 4.923199 2.434854 1.348133 4.604123 0.000000 11 C 4.606349 1.347651 2.439661 4.928648 1.456389 12 H 4.931481 3.921210 1.090019 3.717506 2.130670 13 H 6.007410 3.392094 2.133913 5.562211 1.089682 14 H 5.564915 2.134620 3.395314 6.011720 2.183647 15 O 2.330162 3.938949 4.342113 2.883864 5.020454 16 H 1.800697 2.696733 4.658277 3.737617 4.870286 17 H 3.730859 4.660852 2.697744 1.801918 4.041056 18 S 3.170043 4.374711 3.840513 2.693188 4.723889 19 O 4.396510 4.682512 3.698584 3.713880 4.455399 11 12 13 14 15 11 C 0.000000 12 H 3.442193 0.000000 13 H 2.183176 2.491531 0.000000 14 H 1.088327 4.306028 2.459086 0.000000 15 O 4.845915 4.927409 6.002879 5.749788 0.000000 16 H 4.039663 5.608989 5.930213 4.759417 3.005263 17 H 4.876595 2.434098 4.760229 5.934728 3.884557 18 S 4.956133 4.147555 5.587128 5.911097 1.419452 19 O 4.906100 3.828560 5.110192 5.758279 2.614140 16 17 18 19 16 H 0.000000 17 H 5.098895 0.000000 18 S 4.138844 3.045583 0.000000 19 O 5.130734 3.395770 1.413674 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5639013 0.7671295 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 336.6329315423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982882331630E-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 -0.001299268 0.000610736 0.000946211 2 6 -0.000782979 0.000317177 0.000482768 3 6 -0.000522284 0.000318543 0.000416891 4 6 -0.000983651 0.000622163 0.001118490 5 1 -0.000090220 0.000006852 0.000051367 6 1 -0.000087498 0.000049328 0.000033757 7 6 -0.000738885 0.000091404 0.000370310 8 6 -0.000052131 0.000071363 -0.000017995 9 1 -0.000076571 0.000059152 0.000056880 10 6 0.000128970 -0.000179344 -0.000340944 11 6 -0.000210338 -0.000152993 -0.000113403 12 1 0.000014613 0.000008382 -0.000010697 13 1 0.000048767 -0.000026561 -0.000061096 14 1 -0.000004335 -0.000029006 -0.000026097 15 8 0.002599612 -0.000379655 -0.000666721 16 1 -0.000166941 0.000045118 0.000159758 17 1 -0.000091577 0.000068690 0.000131367 18 16 0.001936766 -0.000885539 -0.002114536 19 8 0.000377951 -0.000615810 -0.000416310 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599612 RMS 0.000664642 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 = 0.006075939 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.92276 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080310 2.113899 0.671594 2 6 0 -0.860890 1.046941 0.414564 3 6 0 -0.564360 -0.307133 0.942804 4 6 0 0.510679 -0.569293 1.716958 5 1 0 -2.225217 2.187950 -0.856013 6 1 0 0.794302 2.088785 1.308394 7 6 0 -2.033877 1.189795 -0.460477 8 6 0 -1.477092 -1.393768 0.555710 9 1 0 1.153047 0.193360 2.134792 10 6 0 -2.548943 -1.179289 -0.233077 11 6 0 -2.833498 0.147832 -0.761710 12 1 0 -1.246056 -2.385548 0.944515 13 1 0 -3.230536 -1.983934 -0.507537 14 1 0 -3.703638 0.255371 -1.406538 15 8 0 1.929573 1.106242 -0.501999 16 1 0 -0.254238 3.090859 0.241393 17 1 0 0.741804 -1.560133 2.081502 18 16 0 2.095094 -0.295180 -0.360399 19 8 0 1.803357 -1.422078 -1.161344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346763 0.000000 3 C 2.483799 1.483403 0.000000 4 C 2.939656 2.487900 1.350463 0.000000 5 H 2.634329 2.185785 3.495658 4.659152 0.000000 6 H 1.082169 2.150356 2.778496 2.704209 3.716448 7 C 2.439668 1.470375 2.523781 3.782906 1.090584 8 C 3.777322 2.521247 1.470951 2.445299 3.921907 9 H 2.711197 2.782755 2.149608 1.081138 4.933150 10 C 4.213985 2.867937 2.466155 3.679133 3.439643 11 C 3.674211 2.466415 2.874257 4.223930 2.130958 12 H 4.656015 3.494450 2.187355 2.642266 5.011740 13 H 5.301558 3.956223 3.467514 4.576711 4.305430 14 H 4.571790 3.467594 3.961172 5.310063 2.494728 15 O 2.536203 2.937736 3.210107 3.121610 4.307865 16 H 1.081561 2.139069 3.483461 4.019839 2.429877 17 H 4.020227 3.484845 2.138388 1.080775 5.610734 18 S 3.406032 3.337619 2.961617 2.626960 5.007659 19 O 4.405791 3.959515 3.358068 3.268467 5.418020 6 7 8 9 10 6 H 0.000000 7 C 3.454806 0.000000 8 C 4.225392 2.831509 0.000000 9 H 2.098635 4.229041 3.453998 0.000000 10 C 4.922776 2.435069 1.347980 4.603878 0.000000 11 C 4.605818 1.347524 2.439665 4.927914 1.456597 12 H 4.931037 3.921446 1.090034 3.717959 2.130563 13 H 6.006994 3.392162 2.133860 5.562222 1.089657 14 H 5.564505 2.134544 3.395230 6.011010 2.183708 15 O 2.351969 3.964548 4.355934 2.896380 5.035184 16 H 1.800578 2.696995 4.658975 3.736431 4.870827 17 H 3.730289 4.661348 2.698002 1.801859 4.041204 18 S 3.187510 4.389028 3.847942 2.711476 4.729158 19 O 4.409530 4.694407 3.702759 3.727875 4.456809 11 12 13 14 15 11 C 0.000000 12 H 3.442265 0.000000 13 H 2.183271 2.491568 0.000000 14 H 1.088352 4.305997 2.458967 0.000000 15 O 4.865475 4.936560 6.014645 5.768469 0.000000 16 H 4.039828 5.609734 5.930664 4.759624 3.043086 17 H 4.876862 2.434263 4.760485 5.935017 3.898055 18 S 4.964708 4.151593 5.588907 5.918006 1.418249 19 O 4.911695 3.829078 5.107174 5.762026 2.615925 16 17 18 19 16 H 0.000000 17 H 5.099983 0.000000 18 S 4.164946 3.065026 0.000000 19 O 5.154413 3.414968 1.412983 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5568297 0.7627717 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 336.2308374254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101470931685E-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 -0.001170209 0.000544767 0.000810653 2 6 -0.000745854 0.000296102 0.000448169 3 6 -0.000493257 0.000306398 0.000381412 4 6 -0.000868064 0.000589570 0.000961552 5 1 -0.000088836 0.000005839 0.000052604 6 1 -0.000081445 0.000046485 0.000033356 7 6 -0.000721809 0.000086613 0.000368554 8 6 -0.000040439 0.000073830 -0.000022880 9 1 -0.000071259 0.000057619 0.000053593 10 6 0.000129945 -0.000166997 -0.000324440 11 6 -0.000213709 -0.000139543 -0.000085735 12 1 0.000015397 0.000008939 -0.000010861 13 1 0.000048729 -0.000024079 -0.000058028 14 1 -0.000006677 -0.000026644 -0.000020939 15 8 0.002391866 -0.000373965 -0.000571228 16 1 -0.000146169 0.000039577 0.000132845 17 1 -0.000077764 0.000063557 0.000111177 18 16 0.001793460 -0.000853309 -0.001843152 19 8 0.000346094 -0.000534758 -0.000416652 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391866 RMS 0.000603821 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 = 0.005745204 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.18848 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092529 2.119255 0.679778 2 6 0 -0.868493 1.050320 0.419223 3 6 0 -0.569224 -0.303968 0.946863 4 6 0 0.501683 -0.563116 1.726658 5 1 0 -2.236430 2.189339 -0.849405 6 1 0 0.785491 2.093581 1.311756 7 6 0 -2.041521 1.190813 -0.456575 8 6 0 -1.477544 -1.393066 0.555365 9 1 0 1.145125 0.200849 2.140125 10 6 0 -2.547519 -1.181108 -0.236420 11 6 0 -2.835921 0.146375 -0.762547 12 1 0 -1.244077 -2.384706 0.943112 13 1 0 -3.225054 -1.987719 -0.515042 14 1 0 -3.705032 0.251984 -1.409118 15 8 0 1.948102 1.103322 -0.506250 16 1 0 -0.272050 3.097878 0.255918 17 1 0 0.733105 -1.552629 2.094305 18 16 0 2.102068 -0.298594 -0.367323 19 8 0 1.806031 -1.426105 -1.164706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346340 0.000000 3 C 2.484066 1.483935 0.000000 4 C 2.940095 2.487960 1.349845 0.000000 5 H 2.634316 2.185871 3.496102 4.659331 0.000000 6 H 1.082116 2.149575 2.777884 2.703836 3.716422 7 C 2.439646 1.470631 2.524216 3.782943 1.090578 8 C 3.777584 2.521827 1.471207 2.445012 3.922106 9 H 2.710107 2.781683 2.148886 1.081025 4.932170 10 C 4.214118 2.868496 2.466411 3.678753 3.439832 11 C 3.674065 2.466671 2.874509 4.223638 2.130876 12 H 4.656293 3.494985 2.187443 2.641933 5.011962 13 H 5.301654 3.956755 3.467796 4.576383 4.305460 14 H 4.571692 3.467870 3.961441 5.309795 2.494677 15 O 2.569622 2.965218 3.229386 3.139271 4.336761 16 H 1.081476 2.138904 3.484003 4.020525 2.430220 17 H 4.020608 3.485163 2.138186 1.080674 5.611229 18 S 3.429091 3.355959 2.977065 2.648765 5.024418 19 O 4.424503 3.974241 3.370423 3.287256 5.432526 6 7 8 9 10 6 H 0.000000 7 C 3.454560 0.000000 8 C 4.224945 2.831700 0.000000 9 H 2.097133 4.228190 3.454045 0.000000 10 C 4.922337 2.435264 1.347849 4.603629 0.000000 11 C 4.605319 1.347419 2.439664 4.927190 1.456776 12 H 4.930526 3.921654 1.090048 3.718362 2.130471 13 H 6.006552 3.392231 2.133817 5.562212 1.089635 14 H 5.564120 2.134480 3.395156 6.010305 2.183760 15 O 2.374325 3.990891 4.369672 2.909043 5.049955 16 H 1.800501 2.697327 4.659557 3.735158 4.871333 17 H 3.729607 4.661760 2.698290 1.801817 4.041387 18 S 3.205492 4.404047 3.855236 2.729922 4.734409 19 O 4.422957 4.706736 3.706967 3.742416 4.458154 11 12 13 14 15 11 C 0.000000 12 H 3.442326 0.000000 13 H 2.183356 2.491603 0.000000 14 H 1.088376 4.305975 2.458866 0.000000 15 O 4.885520 4.945401 6.026289 5.787734 0.000000 16 H 4.040058 5.610330 5.931097 4.759918 3.080297 17 H 4.877106 2.434511 4.760779 5.935289 3.910650 18 S 4.973724 4.155212 5.590456 5.925444 1.417171 19 O 4.917534 3.829486 5.103850 5.766067 2.617585 16 17 18 19 16 H 0.000000 17 H 5.100708 0.000000 18 S 4.190572 3.083225 0.000000 19 O 5.177163 3.433414 1.412352 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500993 0.7583918 0.6540807 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8323012838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104358085159E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.09D-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 -0.001055186 0.000489137 0.000689819 2 6 -0.000703995 0.000275441 0.000410408 3 6 -0.000459253 0.000291524 0.000342365 4 6 -0.000763218 0.000553004 0.000822015 5 1 -0.000086487 0.000004477 0.000052666 6 1 -0.000075568 0.000043964 0.000031511 7 6 -0.000698994 0.000080770 0.000360655 8 6 -0.000027153 0.000074189 -0.000030760 9 1 -0.000065889 0.000055266 0.000049917 10 6 0.000126632 -0.000153364 -0.000303027 11 6 -0.000216961 -0.000125996 -0.000057696 12 1 0.000016336 0.000009280 -0.000011550 13 1 0.000047708 -0.000021325 -0.000054019 14 1 -0.000009046 -0.000024330 -0.000015814 15 8 0.002195506 -0.000367965 -0.000485913 16 1 -0.000128690 0.000034984 0.000110136 17 1 -0.000065563 0.000058286 0.000093320 18 16 0.001654668 -0.000817993 -0.001590832 19 8 0.000315152 -0.000459349 -0.000413200 ------------------------------------------------------------------- Cartesian Forces: Max 0.002195506 RMS 0.000547216 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 = 0.005575532 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.45420 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104689 2.124595 0.687450 2 6 0 -0.876397 1.053769 0.423904 3 6 0 -0.574202 -0.300639 0.950847 4 6 0 0.492980 -0.556741 1.735803 5 1 0 -2.248428 2.190805 -0.842216 6 1 0 0.776338 2.098669 1.315145 7 6 0 -2.049631 1.191882 -0.452373 8 6 0 -1.477862 -1.392294 0.554890 9 1 0 1.136964 0.208616 2.145582 10 6 0 -2.546021 -1.182945 -0.239844 11 6 0 -2.838651 0.144902 -0.763145 12 1 0 -1.241754 -2.383790 0.941436 13 1 0 -3.219281 -1.991615 -0.522742 14 1 0 -3.706886 0.248565 -1.411243 15 8 0 1.966860 1.100204 -0.510228 16 1 0 -0.289430 3.104599 0.269258 17 1 0 0.725013 -1.545003 2.106146 18 16 0 2.109162 -0.302224 -0.373892 19 8 0 1.808714 -1.429909 -1.168365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345979 0.000000 3 C 2.484266 1.484389 0.000000 4 C 2.940377 2.487974 1.349305 0.000000 5 H 2.634365 2.185950 3.496484 4.659454 0.000000 6 H 1.082073 2.148874 2.777291 2.703414 3.716437 7 C 2.439662 1.470855 2.524586 3.782945 1.090571 8 C 3.777788 2.522328 1.471426 2.444775 3.922279 9 H 2.709027 2.780662 2.148214 1.080928 4.931216 10 C 4.214237 2.868988 2.466633 3.678429 3.440000 11 C 3.673957 2.466894 2.874718 4.223365 2.130806 12 H 4.656497 3.495445 2.187518 2.641672 5.012158 13 H 5.301739 3.957222 3.468041 4.576109 4.305491 14 H 4.571633 3.468110 3.961667 5.309548 2.494631 15 O 2.602908 2.993138 3.248707 3.156334 4.366724 16 H 1.081398 2.138773 3.484437 4.020986 2.430651 17 H 4.020828 3.485408 2.138017 1.080581 5.611635 18 S 3.452106 3.374723 2.992553 2.669763 5.042133 19 O 4.442934 3.989211 3.382987 3.305718 5.447600 6 7 8 9 10 6 H 0.000000 7 C 3.454342 0.000000 8 C 4.224479 2.831866 0.000000 9 H 2.095704 4.227360 3.454060 0.000000 10 C 4.921894 2.435442 1.347736 4.603377 0.000000 11 C 4.604850 1.347331 2.439658 4.926487 1.456933 12 H 4.929989 3.921837 1.090060 3.718715 2.130390 13 H 6.006098 3.392298 2.133780 5.562180 1.089614 14 H 5.563755 2.134426 3.395091 6.009616 2.183806 15 O 2.397136 4.017953 4.383279 2.921812 5.064778 16 H 1.800455 2.697692 4.660043 3.733887 4.871798 17 H 3.728895 4.662103 2.698587 1.801788 4.041586 18 S 3.223902 4.419736 3.862335 2.748432 4.739659 19 O 4.436720 4.719455 3.711146 3.757428 4.459469 11 12 13 14 15 11 C 0.000000 12 H 3.442377 0.000000 13 H 2.183432 2.491633 0.000000 14 H 1.088398 4.305958 2.458780 0.000000 15 O 4.906068 4.953862 6.037844 5.807625 0.000000 16 H 4.040320 5.610807 5.931499 4.760253 3.117056 17 H 4.877326 2.434807 4.761089 5.935540 3.922336 18 S 4.983201 4.158322 5.591825 5.933454 1.416207 19 O 4.923640 3.829688 5.100302 5.770452 2.619089 16 17 18 19 16 H 0.000000 17 H 5.101181 0.000000 18 S 4.215842 3.100154 0.000000 19 O 5.199108 3.451098 1.411783 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5437267 0.7539989 0.6509068 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4378538019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106973885078E-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=2.22D-09 Max=1.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000953265 0.000441733 0.000584104 2 6 -0.000659452 0.000255477 0.000371112 3 6 -0.000422349 0.000274902 0.000301597 4 6 -0.000669548 0.000515194 0.000699502 5 1 -0.000083364 0.000002900 0.000051760 6 1 -0.000069993 0.000041646 0.000028849 7 6 -0.000671865 0.000074277 0.000347937 8 6 -0.000012903 0.000072945 -0.000040743 9 1 -0.000060684 0.000052423 0.000046050 10 6 0.000119674 -0.000139057 -0.000278403 11 6 -0.000220253 -0.000112963 -0.000030150 12 1 0.000017378 0.000009494 -0.000012658 13 1 0.000045863 -0.000018482 -0.000049419 14 1 -0.000011389 -0.000022134 -0.000010862 15 8 0.002012750 -0.000361134 -0.000409664 16 1 -0.000114014 0.000031080 0.000091309 17 1 -0.000054995 0.000053208 0.000077838 18 16 0.001522336 -0.000780297 -0.001362386 19 8 0.000286071 -0.000391213 -0.000405770 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012750 RMS 0.000495360 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 = 0.005556566 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.71992 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116821 2.129950 0.694616 2 6 0 -0.884557 1.057282 0.428551 3 6 0 -0.579234 -0.297165 0.954688 4 6 0 0.484574 -0.550197 1.744393 5 1 0 -2.261158 2.192318 -0.834526 6 1 0 0.766884 2.104059 1.318475 7 6 0 -2.058182 1.192991 -0.447909 8 6 0 -1.478012 -1.391461 0.554234 9 1 0 1.128604 0.216631 2.151122 10 6 0 -2.544484 -1.184782 -0.243292 11 6 0 -2.841722 0.143423 -0.763459 12 1 0 -1.239027 -2.382820 0.939396 13 1 0 -3.213301 -1.995583 -0.530521 14 1 0 -3.709266 0.245132 -1.412825 15 8 0 1.985840 1.096881 -0.513915 16 1 0 -0.306498 3.111090 0.281513 17 1 0 0.717516 -1.537285 2.117038 18 16 0 2.116361 -0.306064 -0.380083 19 8 0 1.811402 -1.433477 -1.172312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345670 0.000000 3 C 2.484422 1.484779 0.000000 4 C 2.940560 2.487960 1.348832 0.000000 5 H 2.634454 2.186024 3.496810 4.659534 0.000000 6 H 1.082038 2.148247 2.776734 2.702994 3.716483 7 C 2.439700 1.471052 2.524902 3.782922 1.090563 8 C 3.777947 2.522762 1.471615 2.444576 3.922428 9 H 2.708004 2.779705 2.147592 1.080846 4.930307 10 C 4.214340 2.869421 2.466825 3.678149 3.440150 11 C 3.673875 2.467087 2.874890 4.223112 2.130745 12 H 4.656646 3.495842 2.187582 2.641464 5.012328 13 H 5.301808 3.957632 3.468253 4.575878 4.305521 14 H 4.571597 3.468318 3.961856 5.309319 2.494590 15 O 2.636088 3.021422 3.267991 3.172793 4.397700 16 H 1.081326 2.138668 3.484788 4.021297 2.431128 17 H 4.020947 3.485599 2.137877 1.080495 5.611967 18 S 3.475089 3.393834 3.007977 2.689930 5.060742 19 O 4.461107 4.004353 3.395656 3.323827 5.463171 6 7 8 9 10 6 H 0.000000 7 C 3.454151 0.000000 8 C 4.224013 2.832010 0.000000 9 H 2.094403 4.226564 3.454050 0.000000 10 C 4.921458 2.435603 1.347637 4.603124 0.000000 11 C 4.604409 1.347256 2.439649 4.925812 1.457070 12 H 4.929448 3.921996 1.090071 3.719019 2.130320 13 H 6.005641 3.392363 2.133749 5.562126 1.089594 14 H 5.563410 2.134380 3.395033 6.008953 2.183845 15 O 2.420312 4.045702 4.396710 2.934641 5.079671 16 H 1.800431 2.698066 4.660449 3.732673 4.872219 17 H 3.728206 4.662387 2.698882 1.801771 4.041789 18 S 3.242665 4.436054 3.869180 2.766925 4.744927 19 O 4.450752 4.732523 3.715235 3.772835 4.460793 11 12 13 14 15 11 C 0.000000 12 H 3.442419 0.000000 13 H 2.183501 2.491659 0.000000 14 H 1.088418 4.305944 2.458709 0.000000 15 O 4.927140 4.961874 6.049353 5.828185 0.000000 16 H 4.040591 5.611191 5.931864 4.760601 3.153499 17 H 4.877521 2.435125 4.761400 5.935768 3.933114 18 S 4.993156 4.160838 5.593068 5.942079 1.415345 19 O 4.930044 3.829580 5.096617 5.775236 2.620425 16 17 18 19 16 H 0.000000 17 H 5.101484 0.000000 18 S 4.240860 3.115812 0.000000 19 O 5.220363 3.468023 1.411272 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5377276 0.7496019 0.6476695 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0480392534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109343245857E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-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 -0.000862984 0.000400693 0.000492761 2 6 -0.000613951 0.000236371 0.000331748 3 6 -0.000384362 0.000257384 0.000260813 4 6 -0.000586719 0.000477916 0.000592852 5 1 -0.000079671 0.000001236 0.000050134 6 1 -0.000064759 0.000039431 0.000025789 7 6 -0.000641711 0.000067542 0.000331825 8 6 0.000001527 0.000070567 -0.000051769 9 1 -0.000055779 0.000049318 0.000042124 10 6 0.000109947 -0.000124615 -0.000252212 11 6 -0.000223460 -0.000100888 -0.000003927 12 1 0.000018443 0.000009657 -0.000014047 13 1 0.000043379 -0.000015693 -0.000044547 14 1 -0.000013639 -0.000020109 -0.000006189 15 8 0.001844322 -0.000353242 -0.000341421 16 1 -0.000101637 0.000027683 0.000075867 17 1 -0.000045953 0.000048503 0.000064583 18 16 0.001397613 -0.000740718 -0.001159844 19 8 0.000259392 -0.000331035 -0.000394539 ------------------------------------------------------------------- Cartesian Forces: Max 0.001844322 RMS 0.000448363 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 = 0.005667767 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.98563 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128945 2.135336 0.701283 2 6 0 -0.892930 1.060849 0.433113 3 6 0 -0.584270 -0.293567 0.958326 4 6 0 0.476466 -0.543506 1.752428 5 1 0 -2.274562 2.193850 -0.826415 6 1 0 0.757171 2.109746 1.321678 7 6 0 -2.067150 1.194125 -0.443217 8 6 0 -1.477966 -1.390578 0.553353 9 1 0 1.120080 0.224869 2.156703 10 6 0 -2.542944 -1.186605 -0.246715 11 6 0 -2.845164 0.141949 -0.763444 12 1 0 -1.235841 -2.381811 0.936907 13 1 0 -3.207197 -1.999588 -0.538267 14 1 0 -3.712233 0.241699 -1.413781 15 8 0 2.005030 1.093352 -0.517286 16 1 0 -0.323350 3.117406 0.292785 17 1 0 0.710600 -1.529494 2.127005 18 16 0 2.123651 -0.310104 -0.385884 19 8 0 1.814093 -1.436806 -1.176525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345403 0.000000 3 C 2.484545 1.485114 0.000000 4 C 2.940684 2.487929 1.348417 0.000000 5 H 2.634570 2.186095 3.497089 4.659582 0.000000 6 H 1.082010 2.147688 2.776221 2.702608 3.716555 7 C 2.439754 1.471228 2.525171 3.782883 1.090555 8 C 3.778070 2.523138 1.471778 2.444406 3.922557 9 H 2.707063 2.778818 2.147019 1.080776 4.929449 10 C 4.214426 2.869802 2.466991 3.677906 3.440284 11 C 3.673808 2.467255 2.875032 4.222877 2.130692 12 H 4.656754 3.496184 2.187639 2.641295 5.012476 13 H 5.301860 3.957991 3.468436 4.575679 4.305550 14 H 4.571576 3.468500 3.962014 5.309108 2.494551 15 O 2.669174 3.049997 3.287165 3.188638 4.429623 16 H 1.081261 2.138583 3.485077 4.021509 2.431624 17 H 4.021007 3.485751 2.137760 1.080417 5.612235 18 S 3.498041 3.413213 3.023245 2.709257 5.080170 19 O 4.479035 4.019601 3.408333 3.341557 5.479173 6 7 8 9 10 6 H 0.000000 7 C 3.453984 0.000000 8 C 4.223557 2.832134 0.000000 9 H 2.093258 4.225811 3.454019 0.000000 10 C 4.921031 2.435748 1.347551 4.602871 0.000000 11 C 4.603996 1.347192 2.439636 4.925169 1.457190 12 H 4.928918 3.922134 1.090082 3.719281 2.130257 13 H 6.005185 3.392425 2.133722 5.562050 1.089576 14 H 5.563084 2.134340 3.394981 6.008318 2.183880 15 O 2.443768 4.074100 4.409925 2.947476 5.094652 16 H 1.800423 2.698434 4.660789 3.731547 4.872593 17 H 3.727572 4.662622 2.699167 1.801762 4.041989 18 S 3.261704 4.452954 3.875724 2.785336 4.750235 19 O 4.464990 4.745902 3.719175 3.788565 4.462166 11 12 13 14 15 11 C 0.000000 12 H 3.442452 0.000000 13 H 2.183565 2.491681 0.000000 14 H 1.088437 4.305932 2.458649 0.000000 15 O 4.948752 4.969374 6.060860 5.849453 0.000000 16 H 4.040855 5.611498 5.932188 4.760943 3.189728 17 H 4.877692 2.435449 4.761702 5.935971 3.942987 18 S 5.003601 4.162683 5.594240 5.951352 1.414576 19 O 4.936778 3.829063 5.092882 5.780480 2.621593 16 17 18 19 16 H 0.000000 17 H 5.101676 0.000000 18 S 4.265703 3.130214 0.000000 19 O 5.241029 3.484193 1.410815 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5321168 0.7452085 0.6443719 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6634044951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111490376136E-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 -0.000782704 0.000364559 0.000414353 2 6 -0.000568841 0.000218245 0.000293558 3 6 -0.000346799 0.000239609 0.000221475 4 6 -0.000513938 0.000442151 0.000500510 5 1 -0.000075601 -0.000000410 0.000048034 6 1 -0.000059856 0.000037250 0.000022578 7 6 -0.000609717 0.000060910 0.000313713 8 6 0.000015361 0.000067478 -0.000062841 9 1 -0.000051231 0.000046092 0.000038226 10 6 0.000098405 -0.000110489 -0.000225855 11 6 -0.000226274 -0.000090057 0.000020245 12 1 0.000019416 0.000009845 -0.000015553 13 1 0.000040457 -0.000013058 -0.000039679 14 1 -0.000015707 -0.000018286 -0.000001888 15 8 0.001689920 -0.000344275 -0.000280328 16 1 -0.000091095 0.000024663 0.000063252 17 1 -0.000038279 0.000044248 0.000053328 18 16 0.001281125 -0.000699785 -0.000983217 19 8 0.000235358 -0.000278689 -0.000379911 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689920 RMS 0.000406058 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 = 0.005887978 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 4.25135 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141068 2.140761 0.707461 2 6 0 -0.901474 1.064463 0.437544 3 6 0 -0.589265 -0.289865 0.961708 4 6 0 0.468655 -0.536688 1.759911 5 1 0 -2.288583 2.195377 -0.817950 6 1 0 0.747241 2.115716 1.324695 7 6 0 -2.076507 1.195275 -0.438331 8 6 0 -1.477703 -1.389653 0.552210 9 1 0 1.111425 0.233309 2.162280 10 6 0 -2.541438 -1.188401 -0.250070 11 6 0 -2.849003 0.140489 -0.763067 12 1 0 -1.232155 -2.380775 0.933899 13 1 0 -3.201046 -2.003599 -0.545891 14 1 0 -3.715836 0.238279 -1.414045 15 8 0 2.024417 1.089620 -0.520316 16 1 0 -0.340056 3.123586 0.303167 17 1 0 0.704246 -1.521644 2.136080 18 16 0 2.131015 -0.314330 -0.391295 19 8 0 1.816786 -1.439900 -1.180980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345173 0.000000 3 C 2.484645 1.485404 0.000000 4 C 2.940773 2.487889 1.348052 0.000000 5 H 2.634707 2.186162 3.497326 4.659603 0.000000 6 H 1.081987 2.147191 2.775756 2.702271 3.716651 7 C 2.439817 1.471385 2.525399 3.782831 1.090546 8 C 3.778163 2.523465 1.471919 2.444258 3.922666 9 H 2.706217 2.778002 2.146493 1.080717 4.928644 10 C 4.214494 2.870138 2.467135 3.677691 3.440404 11 C 3.673752 2.467401 2.875147 4.222658 2.130645 12 H 4.656826 3.496481 2.187690 2.641156 5.012602 13 H 5.301894 3.958305 3.468594 4.575506 4.305578 14 H 4.571564 3.468660 3.962145 5.308911 2.494517 15 O 2.702158 3.078793 3.306162 3.203858 4.462426 16 H 1.081201 2.138512 3.485316 4.021656 2.432125 17 H 4.021034 3.485873 2.137662 1.080345 5.612447 18 S 3.520951 3.432788 3.038279 2.727741 5.100344 19 O 4.496724 4.034896 3.420932 3.358882 5.495551 6 7 8 9 10 6 H 0.000000 7 C 3.453842 0.000000 8 C 4.223117 2.832242 0.000000 9 H 2.092280 4.225100 3.453971 0.000000 10 C 4.920617 2.435881 1.347475 4.602619 0.000000 11 C 4.603611 1.347137 2.439621 4.924557 1.457296 12 H 4.928403 3.922254 1.090093 3.719506 2.130201 13 H 6.004732 3.392485 2.133698 5.561956 1.089560 14 H 5.562780 2.134306 3.394932 6.007710 2.183911 15 O 2.467411 4.103104 4.422889 2.960261 5.109740 16 H 1.800426 2.698789 4.661071 3.730522 4.872923 17 H 3.727007 4.662814 2.699438 1.801761 4.042181 18 S 3.280941 4.470387 3.881928 2.803608 4.755603 19 O 4.479367 4.759559 3.722919 3.804543 4.463626 11 12 13 14 15 11 C 0.000000 12 H 3.442479 0.000000 13 H 2.183623 2.491701 0.000000 14 H 1.088456 4.305921 2.458600 0.000000 15 O 4.970915 4.976308 6.072406 5.871460 0.000000 16 H 4.041106 5.611742 5.932469 4.761272 3.225814 17 H 4.877839 2.435774 4.761991 5.936147 3.951960 18 S 5.014544 4.163802 5.595392 5.961298 1.413890 19 O 4.943871 3.828054 5.089178 5.786235 2.622605 16 17 18 19 16 H 0.000000 17 H 5.101793 0.000000 18 S 4.290424 3.143390 0.000000 19 O 5.261184 3.499616 1.410408 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5269068 0.7408261 0.6410180 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2844822668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113437919337E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000710814 0.000332241 0.000347117 2 6 -0.000525126 0.000201141 0.000257499 3 6 -0.000310810 0.000222062 0.000184689 4 6 -0.000450202 0.000408333 0.000420828 5 1 -0.000071326 -0.000001967 0.000045682 6 1 -0.000055249 0.000035072 0.000019343 7 6 -0.000576907 0.000054619 0.000294826 8 6 0.000027892 0.000064030 -0.000073126 9 1 -0.000047059 0.000042829 0.000034421 10 6 0.000085973 -0.000097019 -0.000200423 11 6 -0.000228296 -0.000080575 0.000041800 12 1 0.000020200 0.000010115 -0.000017040 13 1 0.000037284 -0.000010638 -0.000035015 14 1 -0.000017507 -0.000016676 0.000001979 15 8 0.001548603 -0.000334349 -0.000225717 16 1 -0.000081995 0.000021934 0.000052934 17 1 -0.000031794 0.000040441 0.000043812 18 16 0.001173155 -0.000658001 -0.000831091 19 8 0.000213977 -0.000233592 -0.000362519 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548603 RMS 0.000368112 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 = 0.006208854 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 4.51707 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.153188 2.146224 0.713155 2 6 0 -0.910154 1.068112 0.441808 3 6 0 -0.594185 -0.286074 0.964795 4 6 0 0.461138 -0.529760 1.766844 5 1 0 -2.303168 2.196881 -0.809183 6 1 0 0.737144 2.121940 1.327464 7 6 0 -2.086229 1.196431 -0.433274 8 6 0 -1.477211 -1.388691 0.550781 9 1 0 1.102670 0.241930 2.167812 10 6 0 -2.539994 -1.190161 -0.253325 11 6 0 -2.853257 0.139047 -0.762302 12 1 0 -1.227945 -2.379719 0.930324 13 1 0 -3.194915 -2.007588 -0.553323 14 1 0 -3.720114 0.234879 -1.413569 15 8 0 2.043981 1.085693 -0.522976 16 1 0 -0.356661 3.129656 0.312736 17 1 0 0.698433 -1.513745 2.144293 18 16 0 2.138441 -0.318725 -0.396322 19 8 0 1.819484 -1.442764 -1.185646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344973 0.000000 3 C 2.484728 1.485655 0.000000 4 C 2.940841 2.487842 1.347728 0.000000 5 H 2.634862 2.186227 3.497526 4.659601 0.000000 6 H 1.081968 2.146749 2.775337 2.701990 3.716770 7 C 2.439889 1.471526 2.525592 3.782769 1.090537 8 C 3.778230 2.523749 1.472042 2.444129 3.922759 9 H 2.705465 2.777252 2.146010 1.080669 4.927888 10 C 4.214545 2.870433 2.467258 3.677500 3.440511 11 C 3.673704 2.467527 2.875239 4.222451 2.130605 12 H 4.656868 3.496738 2.187736 2.641044 5.012710 13 H 5.301907 3.958579 3.468730 4.575354 4.305605 14 H 4.571559 3.468800 3.962252 5.308726 2.494488 15 O 2.735013 3.107738 3.324925 3.218440 4.496039 16 H 1.081146 2.138452 3.485514 4.021760 2.432624 17 H 4.021043 3.485971 2.137581 1.080279 5.612609 18 S 3.543794 3.452494 3.053023 2.745390 5.121194 19 O 4.514168 4.050189 3.433383 3.375778 5.512260 6 7 8 9 10 6 H 0.000000 7 C 3.453723 0.000000 8 C 4.222692 2.832335 0.000000 9 H 2.091467 4.224430 3.453911 0.000000 10 C 4.920217 2.436002 1.347408 4.602368 0.000000 11 C 4.603255 1.347090 2.439605 4.923973 1.457390 12 H 4.927903 3.922359 1.090103 3.719703 2.130152 13 H 6.004285 3.392541 2.133678 5.561847 1.089544 14 H 5.562500 2.134277 3.394888 6.007128 2.183939 15 O 2.491136 4.132669 4.435575 2.972935 5.124944 16 H 1.800438 2.699129 4.661304 3.729601 4.873211 17 H 3.726515 4.662966 2.699694 1.801764 4.042362 18 S 3.300290 4.488307 3.887772 2.821691 4.761051 19 O 4.493807 4.773470 3.726432 3.820693 4.465207 11 12 13 14 15 11 C 0.000000 12 H 3.442500 0.000000 13 H 2.183677 2.491718 0.000000 14 H 1.088473 4.305911 2.458560 0.000000 15 O 4.993632 4.982636 6.084023 5.894221 0.000000 16 H 4.041341 5.611931 5.932707 4.761583 3.261792 17 H 4.877963 2.436096 4.762265 5.936298 3.960038 18 S 5.025987 4.164162 5.596570 5.971929 1.413277 19 O 4.951349 3.826491 5.085573 5.792545 2.623476 16 17 18 19 16 H 0.000000 17 H 5.101863 0.000000 18 S 4.315047 3.155380 0.000000 19 O 5.280889 3.514297 1.410047 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5221075 0.7364608 0.6376122 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9117739223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115206487148E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-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 -0.000645880 0.000302949 0.000289275 2 6 -0.000483471 0.000185063 0.000224187 3 6 -0.000277171 0.000205078 0.000151193 4 6 -0.000394472 0.000376562 0.000352227 5 1 -0.000066988 -0.000003400 0.000043267 6 1 -0.000050888 0.000032878 0.000016124 7 6 -0.000544113 0.000048809 0.000276123 8 6 0.000038585 0.000060483 -0.000082045 9 1 -0.000043245 0.000039576 0.000030752 10 6 0.000073436 -0.000084421 -0.000176663 11 6 -0.000229182 -0.000072423 0.000060420 12 1 0.000020714 0.000010499 -0.000018393 13 1 0.000034035 -0.000008455 -0.000030700 14 1 -0.000018960 -0.000015280 0.000005373 15 8 0.001419109 -0.000323624 -0.000177052 16 1 -0.000074016 0.000019439 0.000044432 17 1 -0.000026330 0.000037046 0.000035779 18 16 0.001073720 -0.000615864 -0.000701205 19 8 0.000195117 -0.000194916 -0.000343092 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419109 RMS 0.000334110 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 = 0.006622019 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 4.78278 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165292 2.151717 0.718364 2 6 0 -0.918941 1.071787 0.445879 3 6 0 -0.599003 -0.282212 0.967557 4 6 0 0.453912 -0.522742 1.773233 5 1 0 -2.318277 2.198350 -0.800145 6 1 0 0.726939 2.128384 1.329921 7 6 0 -2.096296 1.197586 -0.428062 8 6 0 -1.476488 -1.387695 0.549049 9 1 0 1.093847 0.250708 2.173258 10 6 0 -2.538638 -1.191876 -0.256458 11 6 0 -2.857936 0.137629 -0.761132 12 1 0 -1.223205 -2.378646 0.926155 13 1 0 -3.188855 -2.011536 -0.560515 14 1 0 -3.725087 0.231507 -1.412320 15 8 0 2.063700 1.081582 -0.525239 16 1 0 -0.373187 3.135631 0.321552 17 1 0 0.693140 -1.505809 2.151677 18 16 0 2.145918 -0.323270 -0.400978 19 8 0 1.822191 -1.445408 -1.190492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344799 0.000000 3 C 2.484796 1.485874 0.000000 4 C 2.940900 2.487793 1.347442 0.000000 5 H 2.635032 2.186290 3.497693 4.659576 0.000000 6 H 1.081953 2.146357 2.774960 2.701766 3.716910 7 C 2.439967 1.471654 2.525755 3.782696 1.090528 8 C 3.778272 2.523996 1.472149 2.444017 3.922837 9 H 2.704807 2.776566 2.145567 1.080629 4.927172 10 C 4.214578 2.870691 2.467364 3.677328 3.440608 11 C 3.673662 2.467637 2.875310 4.222255 2.130569 12 H 4.656881 3.496960 2.187779 2.640955 5.012802 13 H 5.301900 3.958816 3.468847 4.575221 4.305632 14 H 4.571561 3.468924 3.962338 5.308547 2.494462 15 O 2.767696 3.136768 3.343406 3.232374 4.530394 16 H 1.081096 2.138400 3.485680 4.021836 2.433120 17 H 4.021043 3.486051 2.137514 1.080218 5.612725 18 S 3.566536 3.472277 3.067436 2.762221 5.142659 19 O 4.531349 4.065438 3.445632 3.392221 5.529270 6 7 8 9 10 6 H 0.000000 7 C 3.453628 0.000000 8 C 4.222282 2.832416 0.000000 9 H 2.090815 4.223796 3.453844 0.000000 10 C 4.919830 2.436112 1.347349 4.602120 0.000000 11 C 4.602927 1.347049 2.439587 4.923415 1.457474 12 H 4.927414 3.922451 1.090113 3.719878 2.130108 13 H 6.003844 3.392594 2.133661 5.561726 1.089530 14 H 5.562245 2.134252 3.394846 6.006568 2.183964 15 O 2.514825 4.162748 4.447961 2.985440 5.140270 16 H 1.800454 2.699452 4.661492 3.728778 4.873458 17 H 3.726096 4.663084 2.699937 1.801772 4.042531 18 S 3.319656 4.506675 3.893248 2.839541 4.766595 19 O 4.508220 4.787615 3.729694 3.836939 4.466938 11 12 13 14 15 11 C 0.000000 12 H 3.442517 0.000000 13 H 2.183727 2.491734 0.000000 14 H 1.088490 4.305901 2.458528 0.000000 15 O 5.016891 4.988333 6.095733 5.917736 0.000000 16 H 4.041559 5.612069 5.932905 4.761878 3.297665 17 H 4.878062 2.436417 4.762524 5.936420 3.967229 18 S 5.037926 4.163753 5.597812 5.983251 1.412731 19 O 4.959229 3.824339 5.082122 5.799444 2.624227 16 17 18 19 16 H 0.000000 17 H 5.101900 0.000000 18 S 4.339578 3.166230 0.000000 19 O 5.300177 3.528243 1.409725 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5177264 0.7321177 0.6341593 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5457338463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116814468100E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-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 -0.000586668 0.000276108 0.000239159 2 6 -0.000444256 0.000169966 0.000193937 3 6 -0.000246355 0.000188839 0.000121354 4 6 -0.000345757 0.000346774 0.000293267 5 1 -0.000062689 -0.000004707 0.000040923 6 1 -0.000046735 0.000030670 0.000012935 7 6 -0.000511954 0.000043535 0.000258272 8 6 0.000047132 0.000057016 -0.000089265 9 1 -0.000039756 0.000036371 0.000027262 10 6 0.000061378 -0.000072794 -0.000155016 11 6 -0.000228693 -0.000065487 0.000076016 12 1 0.000020911 0.000011004 -0.000019548 13 1 0.000030838 -0.000006501 -0.000026805 14 1 -0.000020021 -0.000014081 0.000008290 15 8 0.001300076 -0.000312259 -0.000133861 16 1 -0.000066912 0.000017140 0.000037363 17 1 -0.000021735 0.000034010 0.000029006 18 16 0.000982636 -0.000573851 -0.000590924 19 8 0.000178560 -0.000161752 -0.000322365 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300076 RMS 0.000303608 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 = 0.007141503 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 5.04850 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177357 2.157229 0.723078 2 6 0 -0.927808 1.075479 0.449739 3 6 0 -0.603706 -0.278291 0.969979 4 6 0 0.446972 -0.515649 1.779083 5 1 0 -2.333878 2.199775 -0.790848 6 1 0 0.716696 2.135009 1.331987 7 6 0 -2.106691 1.198735 -0.422699 8 6 0 -1.475540 -1.386667 0.547008 9 1 0 1.084982 0.259617 2.178577 10 6 0 -2.537390 -1.193541 -0.259456 11 6 0 -2.863045 0.136236 -0.759550 12 1 0 -1.217945 -2.377553 0.921382 13 1 0 -3.182910 -2.015427 -0.567443 14 1 0 -3.730764 0.228166 -1.410285 15 8 0 2.083544 1.077298 -0.527081 16 1 0 -0.389636 3.141516 0.329653 17 1 0 0.688343 -1.497847 2.158264 18 16 0 2.153439 -0.327945 -0.405279 19 8 0 1.824915 -1.447838 -1.195488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344646 0.000000 3 C 2.484852 1.486063 0.000000 4 C 2.940953 2.487743 1.347187 0.000000 5 H 2.635217 2.186351 3.497831 4.659528 0.000000 6 H 1.081940 2.146010 2.774622 2.701599 3.717072 7 C 2.440051 1.471770 2.525890 3.782612 1.090518 8 C 3.778290 2.524210 1.472243 2.443918 3.922904 9 H 2.704238 2.775938 2.145162 1.080597 4.926490 10 C 4.214593 2.870917 2.467454 3.677173 3.440697 11 C 3.673625 2.467732 2.875363 4.222064 2.130539 12 H 4.656865 3.497150 2.187819 2.640888 5.012881 13 H 5.301872 3.959020 3.468948 4.575102 4.305659 14 H 4.571567 3.469034 3.962404 5.308372 2.494442 15 O 2.800146 3.165820 3.361565 3.245649 4.565429 16 H 1.081049 2.138354 3.485817 4.021892 2.433613 17 H 4.021041 3.486116 2.137459 1.080163 5.612797 18 S 3.589134 3.492096 3.081500 2.778255 5.164692 19 O 4.548240 4.080610 3.457641 3.408192 5.546564 6 7 8 9 10 6 H 0.000000 7 C 3.453556 0.000000 8 C 4.221883 2.832488 0.000000 9 H 2.090321 4.223193 3.453773 0.000000 10 C 4.919453 2.436213 1.347296 4.601876 0.000000 11 C 4.602626 1.347013 2.439568 4.922878 1.457549 12 H 4.926931 3.922532 1.090122 3.720038 2.130070 13 H 6.003406 3.392644 2.133647 5.561596 1.089517 14 H 5.562015 2.134232 3.394807 6.006025 2.183987 15 O 2.538338 4.193294 4.460030 2.997718 5.155712 16 H 1.800473 2.699761 4.661638 3.728050 4.873666 17 H 3.725746 4.663169 2.700166 1.801782 4.042688 18 S 3.338932 4.525457 3.898363 2.857121 4.772253 19 O 4.522508 4.801987 3.732698 3.853209 4.468840 11 12 13 14 15 11 C 0.000000 12 H 3.442530 0.000000 13 H 2.183774 2.491750 0.000000 14 H 1.088506 4.305891 2.458503 0.000000 15 O 5.040673 4.993382 6.107545 5.941991 0.000000 16 H 4.041760 5.612162 5.933061 4.762156 3.333408 17 H 4.878137 2.436739 4.762768 5.936512 3.973541 18 S 5.050354 4.162589 5.599152 5.995260 1.412242 19 O 4.967524 3.821584 5.078868 5.806952 2.624875 16 17 18 19 16 H 0.000000 17 H 5.101916 0.000000 18 S 4.364002 3.175992 0.000000 19 O 5.319065 3.541461 1.409439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137686 0.7278007 0.6306643 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1867603968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118278036687E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-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 -0.000532184 0.000251309 0.000195341 2 6 -0.000407639 0.000155794 0.000166795 3 6 -0.000218535 0.000173440 0.000095243 4 6 -0.000303186 0.000318845 0.000242715 5 1 -0.000058495 -0.000005905 0.000038744 6 1 -0.000042764 0.000028452 0.000009780 7 6 -0.000480841 0.000038791 0.000241675 8 6 0.000053439 0.000053712 -0.000094709 9 1 -0.000036564 0.000033233 0.000023963 10 6 0.000050165 -0.000062163 -0.000135638 11 6 -0.000226735 -0.000059607 0.000088692 12 1 0.000020782 0.000011623 -0.000020472 13 1 0.000027787 -0.000004757 -0.000023353 14 1 -0.000020683 -0.000013060 0.000010763 15 8 0.001190220 -0.000300362 -0.000095686 16 1 -0.000060488 0.000015012 0.000031406 17 1 -0.000017883 0.000031282 0.000023296 18 16 0.000899530 -0.000532407 -0.000497561 19 8 0.000164075 -0.000133233 -0.000300994 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190220 RMS 0.000276175 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 = 0.007784454 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 5.31422 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189351 2.162742 0.727277 2 6 0 -0.936734 1.079178 0.453375 3 6 0 -0.608283 -0.274325 0.972053 4 6 0 0.440309 -0.508501 1.784405 5 1 0 -2.349949 2.201155 -0.781285 6 1 0 0.706493 2.141770 1.333575 7 6 0 -2.117403 1.199876 -0.417182 8 6 0 -1.474380 -1.385608 0.544659 9 1 0 1.076102 0.268633 2.183736 10 6 0 -2.536266 -1.195153 -0.262316 11 6 0 -2.868584 0.134869 -0.757550 12 1 0 -1.212189 -2.376437 0.916006 13 1 0 -3.177107 -2.019249 -0.574097 14 1 0 -3.737146 0.224857 -1.407457 15 8 0 2.103480 1.072853 -0.528477 16 1 0 -0.405993 3.147308 0.337059 17 1 0 0.684016 -1.489872 2.164085 18 16 0 2.161000 -0.332731 -0.409243 19 8 0 1.827662 -1.450060 -1.200608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344513 0.000000 3 C 2.484896 1.486228 0.000000 4 C 2.941008 2.487692 1.346959 0.000000 5 H 2.635416 2.186411 3.497941 4.659457 0.000000 6 H 1.081930 2.145704 2.774319 2.701488 3.717256 7 C 2.440140 1.471876 2.526001 3.782516 1.090508 8 C 3.778285 2.524394 1.472325 2.443833 3.922960 9 H 2.703755 2.775363 2.144792 1.080571 4.925831 10 C 4.214588 2.871114 2.467530 3.677030 3.440777 11 C 3.673591 2.467813 2.875400 4.221875 2.130513 12 H 4.656819 3.497310 2.187858 2.640843 5.012948 13 H 5.301821 3.959194 3.469034 4.574996 4.305685 14 H 4.571579 3.469131 3.962453 5.308194 2.494426 15 O 2.832287 3.194835 3.379369 3.258258 4.601087 16 H 1.081007 2.138312 3.485930 4.021937 2.434104 17 H 4.021041 3.486169 2.137413 1.080111 5.612827 18 S 3.611539 3.511916 3.095209 2.793523 5.187259 19 O 4.564802 4.095679 3.469386 3.423681 5.564138 6 7 8 9 10 6 H 0.000000 7 C 3.453506 0.000000 8 C 4.221491 2.832551 0.000000 9 H 2.089982 4.222613 3.453700 0.000000 10 C 4.919085 2.436307 1.347250 4.601634 0.000000 11 C 4.602350 1.346983 2.439550 4.922357 1.457618 12 H 4.926449 3.922604 1.090131 3.720189 2.130036 13 H 6.002969 3.392692 2.133634 5.561460 1.089505 14 H 5.561810 2.134215 3.394770 6.005492 2.184008 15 O 2.561522 4.224260 4.471770 3.009713 5.171260 16 H 1.800493 2.700055 4.661746 3.727411 4.873836 17 H 3.725463 4.663221 2.700386 1.801793 4.042832 18 S 3.358000 4.544632 3.903136 2.874401 4.778040 19 O 4.536557 4.816581 3.735450 3.869435 4.470932 11 12 13 14 15 11 C 0.000000 12 H 3.442542 0.000000 13 H 2.183819 2.491766 0.000000 14 H 1.088521 4.305882 2.458484 0.000000 15 O 5.064948 4.997778 6.119458 5.966960 0.000000 16 H 4.041944 5.612209 5.933177 4.762419 3.368972 17 H 4.878186 2.437066 4.762998 5.936571 3.978986 18 S 5.063268 4.160700 5.600617 6.007950 1.411804 19 O 4.976246 3.818235 5.075845 5.815085 2.625438 16 17 18 19 16 H 0.000000 17 H 5.101920 0.000000 18 S 4.388291 3.184725 0.000000 19 O 5.337549 3.553965 1.409183 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5102380 0.7235125 0.6271324 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8351950626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119611306375E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000481655 0.000228246 0.000156649 2 6 -0.000373602 0.000142464 0.000142607 3 6 -0.000193687 0.000158890 0.000072706 4 6 -0.000266000 0.000292631 0.000199472 5 1 -0.000054442 -0.000007022 0.000036776 6 1 -0.000038957 0.000026244 0.000006649 7 6 -0.000451005 0.000034548 0.000226514 8 6 0.000057588 0.000050605 -0.000098476 9 1 -0.000033641 0.000030186 0.000020887 10 6 0.000039981 -0.000052481 -0.000118510 11 6 -0.000223380 -0.000054610 0.000098738 12 1 0.000020341 0.000012334 -0.000021159 13 1 0.000024934 -0.000003193 -0.000020332 14 1 -0.000020958 -0.000012193 0.000012836 15 8 0.001088415 -0.000288024 -0.000062070 16 1 -0.000054608 0.000013039 0.000026319 17 1 -0.000014669 0.000028815 0.000018494 18 16 0.000823913 -0.000491924 -0.000418568 19 8 0.000151433 -0.000108557 -0.000279534 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088415 RMS 0.000251419 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008567328 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 5.57994 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201236 2.168236 0.730933 2 6 0 -0.945701 1.082875 0.456781 3 6 0 -0.612733 -0.270325 0.973778 4 6 0 0.433910 -0.501316 1.789212 5 1 0 -2.366477 2.202488 -0.771433 6 1 0 0.696416 2.148618 1.334582 7 6 0 -2.128425 1.201006 -0.411501 8 6 0 -1.473023 -1.384519 0.542005 9 1 0 1.067229 0.277725 2.188705 10 6 0 -2.535276 -1.196707 -0.265036 11 6 0 -2.874550 0.133530 -0.755132 12 1 0 -1.205965 -2.375294 0.910037 13 1 0 -3.171471 -2.022992 -0.580483 14 1 0 -3.744228 0.221584 -1.403834 15 8 0 2.123471 1.068260 -0.529405 16 1 0 -0.422228 3.153000 0.343772 17 1 0 0.680128 -1.481898 2.169174 18 16 0 2.168604 -0.337609 -0.412887 19 8 0 1.830442 -1.452078 -1.205830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344395 0.000000 3 C 2.484931 1.486372 0.000000 4 C 2.941067 2.487641 1.346755 0.000000 5 H 2.635631 2.186470 3.498026 4.659359 0.000000 6 H 1.081922 2.145435 2.774046 2.701434 3.717461 7 C 2.440235 1.471972 2.526091 3.782406 1.090498 8 C 3.778254 2.524552 1.472398 2.443761 3.923009 9 H 2.703356 2.774836 2.144452 1.080551 4.925187 10 C 4.214564 2.871283 2.467594 3.676897 3.440852 11 C 3.673558 2.467883 2.875421 4.221685 2.130491 12 H 4.656740 3.497443 2.187895 2.640821 5.013005 13 H 5.301745 3.959340 3.469108 4.574901 4.305712 14 H 4.571595 3.469216 3.962484 5.308010 2.494415 15 O 2.864029 3.223754 3.396789 3.270194 4.637315 16 H 1.080967 2.138273 3.486022 4.021976 2.434597 17 H 4.021047 3.486211 2.137374 1.080063 5.612814 18 S 3.633693 3.531712 3.108569 2.808060 5.210337 19 O 4.580987 4.110624 3.480853 3.438680 5.581997 6 7 8 9 10 6 H 0.000000 7 C 3.453476 0.000000 8 C 4.221101 2.832607 0.000000 9 H 2.089801 4.222051 3.453629 0.000000 10 C 4.918721 2.436393 1.347209 4.601395 0.000000 11 C 4.602095 1.346956 2.439531 4.921848 1.457680 12 H 4.925959 3.922667 1.090139 3.720338 2.130007 13 H 6.002528 3.392737 2.133624 5.561319 1.089493 14 H 5.561627 2.134201 3.394736 6.004965 2.184028 15 O 2.584203 4.255601 4.483170 3.021376 5.186896 16 H 1.800514 2.700337 4.661817 3.726857 4.873969 17 H 3.725245 4.663242 2.700596 1.801805 4.042962 18 S 3.376731 4.564186 3.907593 2.891357 4.783973 19 O 4.550243 4.831402 3.737964 3.885560 4.473232 11 12 13 14 15 11 C 0.000000 12 H 3.442551 0.000000 13 H 2.183861 2.491782 0.000000 14 H 1.088535 4.305875 2.458471 0.000000 15 O 5.089684 5.001520 6.131464 5.992610 0.000000 16 H 4.042112 5.612213 5.933251 4.762668 3.404286 17 H 4.878207 2.437402 4.763214 5.936596 3.983575 18 S 5.076663 4.158125 5.602232 6.021317 1.411411 19 O 4.985402 3.814314 5.073079 5.823856 2.625932 16 17 18 19 16 H 0.000000 17 H 5.101917 0.000000 18 S 4.412402 3.192491 0.000000 19 O 5.355607 3.565776 1.408954 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5071379 0.7192544 0.6235685 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4913320802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120826577311E-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 -0.000434487 0.000206686 0.000122127 2 6 -0.000342034 0.000129922 0.000121090 3 6 -0.000171643 0.000145178 0.000053461 4 6 -0.000233562 0.000268004 0.000162594 5 1 -0.000050537 -0.000008090 0.000035042 6 1 -0.000035327 0.000024056 0.000003551 7 6 -0.000422538 0.000030754 0.000212820 8 6 0.000059786 0.000047670 -0.000100787 9 1 -0.000030961 0.000027251 0.000018053 10 6 0.000030844 -0.000043674 -0.000103458 11 6 -0.000218800 -0.000050328 0.000106520 12 1 0.000019626 0.000013108 -0.000021635 13 1 0.000022300 -0.000001783 -0.000017709 14 1 -0.000020888 -0.000011458 0.000014572 15 8 0.000993761 -0.000275300 -0.000032551 16 1 -0.000049168 0.000011209 0.000021920 17 1 -0.000012000 0.000026572 0.000014464 18 16 0.000755190 -0.000452735 -0.000351681 19 8 0.000140440 -0.000087039 -0.000258394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993761 RMS 0.000228999 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 = 0.009515776 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 5.84565 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212966 2.173691 0.734005 2 6 0 -0.954691 1.086559 0.459948 3 6 0 -0.617056 -0.266303 0.975158 4 6 0 0.427763 -0.494113 1.793517 5 1 0 -2.383459 2.203777 -0.761260 6 1 0 0.686560 2.155503 1.334893 7 6 0 -2.139753 1.202126 -0.405638 8 6 0 -1.471490 -1.383398 0.539053 9 1 0 1.058378 0.286866 2.193462 10 6 0 -2.534434 -1.198203 -0.267622 11 6 0 -2.880944 0.132220 -0.752290 12 1 0 -1.199310 -2.374119 0.903486 13 1 0 -3.166019 -2.026647 -0.586611 14 1 0 -3.752008 0.218351 -1.399412 15 8 0 2.143478 1.063533 -0.529841 16 1 0 -0.438301 3.158578 0.349776 17 1 0 0.676647 -1.473938 2.173566 18 16 0 2.176253 -0.342561 -0.416228 19 8 0 1.833268 -1.453892 -1.211133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344291 0.000000 3 C 2.484958 1.486498 0.000000 4 C 2.941134 2.487591 1.346572 0.000000 5 H 2.635861 2.186527 3.498089 4.659234 0.000000 6 H 1.081917 2.145198 2.773800 2.701439 3.717688 7 C 2.440334 1.472061 2.526160 3.782280 1.090488 8 C 3.778197 2.524684 1.472462 2.443700 3.923051 9 H 2.703042 2.774352 2.144141 1.080536 4.924548 10 C 4.214515 2.871426 2.467646 3.676771 3.440921 11 C 3.673524 2.467941 2.875428 4.221489 2.130474 12 H 4.656626 3.497550 2.187931 2.640823 5.013055 13 H 5.301639 3.959458 3.469170 4.574815 4.305739 14 H 4.571613 3.469292 3.962499 5.307813 2.494410 15 O 2.895269 3.252516 3.413800 3.281452 4.674063 16 H 1.080931 2.138237 3.486096 4.022015 2.435095 17 H 4.021062 3.486245 2.137342 1.080018 5.612757 18 S 3.655534 3.551462 3.121593 2.821907 5.233914 19 O 4.596737 4.125424 3.492037 3.453193 5.600153 6 7 8 9 10 6 H 0.000000 7 C 3.453464 0.000000 8 C 4.220706 2.832658 0.000000 9 H 2.089783 4.221500 3.453561 0.000000 10 C 4.918353 2.436473 1.347172 4.601159 0.000000 11 C 4.601857 1.346934 2.439514 4.921344 1.457737 12 H 4.925453 3.922724 1.090147 3.720488 2.129983 13 H 6.002076 3.392779 2.133616 5.561175 1.089482 14 H 5.561462 2.134190 3.394703 6.004436 2.184046 15 O 2.606192 4.287271 4.494218 3.032661 5.202602 16 H 1.800535 2.700610 4.661851 3.726386 4.874063 17 H 3.725092 4.663231 2.700800 1.801817 4.043077 18 S 3.394986 4.584111 3.911768 2.907972 4.790071 19 O 4.563432 4.846457 3.740260 3.901533 4.475759 11 12 13 14 15 11 C 0.000000 12 H 3.442560 0.000000 13 H 2.183901 2.491800 0.000000 14 H 1.088548 4.305868 2.458463 0.000000 15 O 5.114845 5.004608 6.143548 6.018907 0.000000 16 H 4.042264 5.612171 5.933281 4.762903 3.439261 17 H 4.878200 2.437754 4.763417 5.936581 3.987324 18 S 5.090540 4.154913 5.604020 6.035358 1.411057 19 O 4.995006 3.809851 5.070597 5.833280 2.626369 16 17 18 19 16 H 0.000000 17 H 5.101914 0.000000 18 S 4.436285 3.199353 0.000000 19 O 5.373205 3.576920 1.408747 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044728 0.7150273 0.6199773 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1554382385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121934632066E-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 -0.000390267 0.000186447 0.000091034 2 6 -0.000312761 0.000118124 0.000101916 3 6 -0.000152157 0.000132232 0.000037120 4 6 -0.000205326 0.000244860 0.000131265 5 1 -0.000046780 -0.000009136 0.000033545 6 1 -0.000031895 0.000021906 0.000000487 7 6 -0.000395446 0.000027381 0.000200544 8 6 0.000060309 0.000044875 -0.000101899 9 1 -0.000028509 0.000024442 0.000015471 10 6 0.000022686 -0.000035636 -0.000090273 11 6 -0.000213242 -0.000046662 0.000112444 12 1 0.000018679 0.000013933 -0.000021937 13 1 0.000019880 -0.000000502 -0.000015437 14 1 -0.000020519 -0.000010838 0.000016043 15 8 0.000905561 -0.000262238 -0.000006681 16 1 -0.000044092 0.000009510 0.000018067 17 1 -0.000009803 0.000024517 0.000011098 18 16 0.000692760 -0.000415078 -0.000294902 19 8 0.000130922 -0.000068136 -0.000237904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905561 RMS 0.000208633 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 = 0.010655371 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 6.11137 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224489 2.179079 0.736444 2 6 0 -0.963687 1.090222 0.462868 3 6 0 -0.621257 -0.262273 0.976194 4 6 0 0.421848 -0.486912 1.797338 5 1 0 -2.400893 2.205025 -0.750722 6 1 0 0.677027 2.162372 1.334380 7 6 0 -2.151386 1.203235 -0.399574 8 6 0 -1.469801 -1.382249 0.535805 9 1 0 1.049559 0.296025 2.197992 10 6 0 -2.533752 -1.199637 -0.270077 11 6 0 -2.887767 0.130943 -0.749019 12 1 0 -1.192258 -2.372909 0.896357 13 1 0 -3.160770 -2.030205 -0.592495 14 1 0 -3.760487 0.215162 -1.394179 15 8 0 2.163457 1.058688 -0.529758 16 1 0 -0.454158 3.164025 0.355037 17 1 0 0.673536 -1.466009 2.177297 18 16 0 2.183954 -0.347568 -0.419278 19 8 0 1.836154 -1.455497 -1.216503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344198 0.000000 3 C 2.484976 1.486608 0.000000 4 C 2.941216 2.487542 1.346405 0.000000 5 H 2.636109 2.186584 3.498128 4.659077 0.000000 6 H 1.081914 2.144990 2.773579 2.701509 3.717938 7 C 2.440439 1.472144 2.526212 3.782135 1.090478 8 C 3.778110 2.524793 1.472520 2.443651 3.923087 9 H 2.702815 2.773907 2.143854 1.080525 4.923902 10 C 4.214440 2.871544 2.467687 3.676649 3.440987 11 C 3.673488 2.467989 2.875421 4.221282 2.130461 12 H 4.656473 3.497632 2.187967 2.640850 5.013097 13 H 5.301500 3.959549 3.469222 4.574736 4.305766 14 H 4.571631 3.469358 3.962496 5.307599 2.494411 15 O 2.925889 3.281056 3.430373 3.292029 4.711285 16 H 1.080896 2.138202 3.486155 4.022058 2.435603 17 H 4.021091 3.486270 2.137315 1.079976 5.612655 18 S 3.676987 3.571143 3.134298 2.835105 5.257984 19 O 4.611984 4.140059 3.502938 3.467226 5.618625 6 7 8 9 10 6 H 0.000000 7 C 3.453471 0.000000 8 C 4.220299 2.832705 0.000000 9 H 2.089942 4.220950 3.453497 0.000000 10 C 4.917976 2.436548 1.347139 4.600922 0.000000 11 C 4.601631 1.346914 2.439497 4.920839 1.457791 12 H 4.924923 3.922775 1.090154 3.720645 2.129963 13 H 6.001603 3.392817 2.133609 5.561028 1.089472 14 H 5.561312 2.134182 3.394672 6.003896 2.184065 15 O 2.627281 4.319226 4.504903 3.043524 5.218356 16 H 1.800556 2.700873 4.661846 3.725999 4.874117 17 H 3.725006 4.663187 2.701001 1.801829 4.043178 18 S 3.412615 4.604405 3.915695 2.924237 4.796355 19 O 4.575976 4.861760 3.742364 3.917313 4.478534 11 12 13 14 15 11 C 0.000000 12 H 3.442569 0.000000 13 H 2.183939 2.491820 0.000000 14 H 1.088561 4.305864 2.458461 0.000000 15 O 5.140394 5.007043 6.155696 6.045814 0.000000 16 H 4.042397 5.612081 5.933262 4.763125 3.473789 17 H 4.878161 2.438126 4.763609 5.936525 3.990251 18 S 5.104904 4.151109 5.606010 6.050080 1.410737 19 O 5.005074 3.804879 5.068425 5.843377 2.626761 16 17 18 19 16 H 0.000000 17 H 5.101915 0.000000 18 S 4.459874 3.205382 0.000000 19 O 5.390292 3.587432 1.408560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022487 0.7108312 0.6163636 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8277800170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122945040533E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000348696 0.000167382 0.000062789 2 6 -0.000285610 0.000107057 0.000084745 3 6 -0.000134951 0.000120002 0.000023290 4 6 -0.000180822 0.000223106 0.000104761 5 1 -0.000043155 -0.000010184 0.000032273 6 1 -0.000028695 0.000019801 -0.000002548 7 6 -0.000369679 0.000024396 0.000189598 8 6 0.000059438 0.000042173 -0.000102100 9 1 -0.000026275 0.000021770 0.000013145 10 6 0.000015391 -0.000028272 -0.000078697 11 6 -0.000206987 -0.000043516 0.000116917 12 1 0.000017546 0.000014795 -0.000022110 13 1 0.000017655 0.000000671 -0.000013470 14 1 -0.000019892 -0.000010321 0.000017313 15 8 0.000823320 -0.000248900 0.000015957 16 1 -0.000039335 0.000007942 0.000014658 17 1 -0.000008011 0.000022625 0.000008299 18 16 0.000636034 -0.000379131 -0.000246537 19 8 0.000122723 -0.000051395 -0.000218283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823320 RMS 0.000190095 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 = 0.012018670 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 6.37709 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.235742 2.184373 0.738186 2 6 0 -0.972668 1.093848 0.465531 3 6 0 -0.625338 -0.258248 0.976889 4 6 0 0.416147 -0.479734 1.800692 5 1 0 -2.418778 2.206235 -0.739773 6 1 0 0.667926 2.169169 1.332903 7 6 0 -2.163325 1.204333 -0.393283 8 6 0 -1.467976 -1.381072 0.532262 9 1 0 1.040777 0.305171 2.202285 10 6 0 -2.533244 -1.201006 -0.272404 11 6 0 -2.895024 0.129702 -0.745303 12 1 0 -1.184844 -2.371664 0.888652 13 1 0 -3.155746 -2.033658 -0.598150 14 1 0 -3.769672 0.212026 -1.388111 15 8 0 2.183363 1.053741 -0.529128 16 1 0 -0.469734 3.169319 0.359506 17 1 0 0.670753 -1.458129 2.180405 18 16 0 2.191712 -0.352612 -0.422047 19 8 0 1.839117 -1.456888 -1.221929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344115 0.000000 3 C 2.484987 1.486704 0.000000 4 C 2.941318 2.487494 1.346254 0.000000 5 H 2.636378 2.186640 3.498146 4.658883 0.000000 6 H 1.081913 2.144808 2.773379 2.701649 3.718213 7 C 2.440548 1.472220 2.526245 3.781968 1.090467 8 C 3.777990 2.524879 1.472572 2.443614 3.923120 9 H 2.702681 2.773497 2.143590 1.080517 4.923237 10 C 4.214332 2.871637 2.467717 3.676529 3.441049 11 C 3.673445 2.468025 2.875399 4.221061 2.130453 12 H 4.656276 3.497688 2.188004 2.640906 5.013134 13 H 5.301321 3.959613 3.469264 4.574663 4.305794 14 H 4.571647 3.469414 3.962477 5.307361 2.494419 15 O 2.955754 3.309303 3.446477 3.301918 4.748928 16 H 1.080865 2.138168 3.486199 4.022113 2.436128 17 H 4.021138 3.486289 2.137292 1.079936 5.612504 18 S 3.697968 3.590730 3.146697 2.847695 5.282543 19 O 4.626648 4.154504 3.513556 3.480791 5.637429 6 7 8 9 10 6 H 0.000000 7 C 3.453493 0.000000 8 C 4.219872 2.832748 0.000000 9 H 2.090294 4.220395 3.453439 0.000000 10 C 4.917579 2.436617 1.347110 4.600682 0.000000 11 C 4.601411 1.346898 2.439482 4.920324 1.457841 12 H 4.924356 3.922822 1.090160 3.720815 2.129947 13 H 6.001099 3.392853 2.133604 5.560878 1.089463 14 H 5.561170 2.134177 3.394643 6.003336 2.184083 15 O 2.647242 4.351417 4.515213 3.053928 5.234135 16 H 1.800576 2.701132 4.661801 3.725697 4.874127 17 H 3.724991 4.663107 2.701199 1.801839 4.043263 18 S 3.429454 4.625068 3.919408 2.940145 4.802851 19 O 4.587717 4.877323 3.744302 3.932867 4.481585 11 12 13 14 15 11 C 0.000000 12 H 3.442579 0.000000 13 H 2.183976 2.491843 0.000000 14 H 1.088573 4.305861 2.458463 0.000000 15 O 5.166294 5.008824 6.167892 6.073300 0.000000 16 H 4.042512 5.611939 5.933189 4.763333 3.507743 17 H 4.878087 2.438526 4.763790 5.936422 3.992374 18 S 5.119766 4.146762 5.608230 6.065493 1.410448 19 O 5.015628 3.799434 5.066598 5.854178 2.627116 16 17 18 19 16 H 0.000000 17 H 5.101927 0.000000 18 S 4.483092 3.210645 0.000000 19 O 5.406803 3.597353 1.408389 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004750 0.7066659 0.6127322 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5086567041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123866444360E-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 -0.000309575 0.000149345 0.000036928 2 6 -0.000260396 0.000096740 0.000069268 3 6 -0.000119766 0.000108442 0.000011619 4 6 -0.000159628 0.000202676 0.000082421 5 1 -0.000039647 -0.000011250 0.000031215 6 1 -0.000025782 0.000017751 -0.000005552 7 6 -0.000345175 0.000021787 0.000179892 8 6 0.000057434 0.000039531 -0.000101666 9 1 -0.000024246 0.000019239 0.000011066 10 6 0.000008827 -0.000021492 -0.000068479 11 6 -0.000200309 -0.000040843 0.000120300 12 1 0.000016264 0.000015691 -0.000022200 13 1 0.000015609 0.000001742 -0.000011770 14 1 -0.000019047 -0.000009900 0.000018454 15 8 0.000746687 -0.000235334 0.000035751 16 1 -0.000034861 0.000006498 0.000011612 17 1 -0.000006573 0.000020871 0.000005992 18 16 0.000584462 -0.000345049 -0.000205181 19 8 0.000115722 -0.000036446 -0.000199671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746687 RMS 0.000173212 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 = 0.013640062 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 6.64280 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.246658 2.189541 0.739158 2 6 0 -0.981611 1.097424 0.467919 3 6 0 -0.629305 -0.254244 0.977243 4 6 0 0.410638 -0.472606 1.803599 5 1 0 -2.437114 2.207410 -0.728360 6 1 0 0.659375 2.175834 1.330309 7 6 0 -2.175568 1.205419 -0.386740 8 6 0 -1.466038 -1.379874 0.528421 9 1 0 1.032032 0.314269 2.206339 10 6 0 -2.532928 -1.202306 -0.274605 11 6 0 -2.902725 0.128502 -0.741123 12 1 0 -1.177100 -2.370386 0.880361 13 1 0 -3.150972 -2.036993 -0.603586 14 1 0 -3.779581 0.208955 -1.381174 15 8 0 2.203145 1.048714 -0.527919 16 1 0 -0.484951 3.174433 0.363118 17 1 0 0.668254 -1.450320 2.182927 18 16 0 2.199536 -0.357673 -0.424542 19 8 0 1.842174 -1.458052 -1.227399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344041 0.000000 3 C 2.484992 1.486787 0.000000 4 C 2.941445 2.487447 1.346116 0.000000 5 H 2.636670 2.186696 3.498141 4.658647 0.000000 6 H 1.081916 2.144649 2.773199 2.701872 3.718516 7 C 2.440664 1.472291 2.526261 3.781774 1.090456 8 C 3.777833 2.524943 1.472619 2.443589 3.923148 9 H 2.702649 2.773120 2.143345 1.080511 4.922541 10 C 4.214187 2.871705 2.467737 3.676408 3.441110 11 C 3.673392 2.468050 2.875363 4.220819 2.130449 12 H 4.656028 3.497718 2.188041 2.640994 5.013166 13 H 5.301094 3.959649 3.469296 4.574594 4.305823 14 H 4.571660 3.469461 3.962438 5.307093 2.494435 15 O 2.984711 3.337175 3.462078 3.311113 4.786935 16 H 1.080835 2.138135 3.486232 4.022184 2.436678 17 H 4.021208 3.486302 2.137272 1.079898 5.612298 18 S 3.718382 3.610193 3.158804 2.859716 5.307587 19 O 4.640635 4.168731 3.523890 3.493901 5.656584 6 7 8 9 10 6 H 0.000000 7 C 3.453530 0.000000 8 C 4.219416 2.832789 0.000000 9 H 2.090867 4.219823 3.453387 0.000000 10 C 4.917152 2.436683 1.347084 4.600437 0.000000 11 C 4.601191 1.346883 2.439469 4.919792 1.457888 12 H 4.923740 3.922864 1.090165 3.721002 2.129935 13 H 6.000551 3.392885 2.133600 5.560723 1.089454 14 H 5.561033 2.134173 3.394615 6.002746 2.184101 15 O 2.665827 4.383790 4.525130 3.063834 5.249919 16 H 1.800595 2.701387 4.661713 3.725485 4.874090 17 H 3.725054 4.662989 2.701399 1.801848 4.043333 18 S 3.445324 4.646098 3.922941 2.955691 4.809584 19 O 4.598479 4.893162 3.746102 3.948164 4.484945 11 12 13 14 15 11 C 0.000000 12 H 3.442590 0.000000 13 H 2.184012 2.491871 0.000000 14 H 1.088584 4.305861 2.458470 0.000000 15 O 5.192509 5.009946 6.180120 6.101331 0.000000 16 H 4.042608 5.611741 5.933056 4.763528 3.540973 17 H 4.877975 2.438962 4.763962 5.936265 3.993714 18 S 5.135139 4.141915 5.610714 6.081616 1.410187 19 O 5.026696 3.793549 5.065158 5.865721 2.627441 16 17 18 19 16 H 0.000000 17 H 5.101953 0.000000 18 S 4.505847 3.215214 0.000000 19 O 5.422654 3.606726 1.408232 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991645 0.7025320 0.6090883 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1984369364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_IRC.chk" B after Tr= -0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 -0.000012 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124706804340E-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 -0.000272797 0.000132199 0.000013099 2 6 -0.000236979 0.000087240 0.000055218 3 6 -0.000106343 0.000097501 0.000001752 4 6 -0.000141379 0.000183515 0.000063679 5 1 -0.000036238 -0.000012345 0.000030362 6 1 -0.000023211 0.000015754 -0.000008547 7 6 -0.000321866 0.000019559 0.000171368 8 6 0.000054512 0.000036910 -0.000100834 9 1 -0.000022415 0.000016857 0.000009222 10 6 0.000002882 -0.000015218 -0.000059402 11 6 -0.000193443 -0.000038617 0.000122888 12 1 0.000014866 0.000016625 -0.000022244 13 1 0.000013706 0.000002724 -0.000010291 14 1 -0.000018009 -0.000009572 0.000019527 15 8 0.000675430 -0.000221600 0.000053050 16 1 -0.000030648 0.000005177 0.000008868 17 1 -0.000005435 0.000019234 0.000004106 18 16 0.000537558 -0.000312949 -0.000169665 19 8 0.000109808 -0.000022998 -0.000182158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675430 RMS 0.000157854 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 = 0.015569131 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 6.90851 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257155 2.194545 0.739272 2 6 0 -0.990487 1.100933 0.470012 3 6 0 -0.633160 -0.250281 0.977251 4 6 0 0.405298 -0.465555 1.806074 5 1 0 -2.455894 2.208554 -0.716430 6 1 0 0.651500 2.182302 1.326430 7 6 0 -2.188114 1.206494 -0.379918 8 6 0 -1.464008 -1.378660 0.524278 9 1 0 1.023323 0.323281 2.210151 10 6 0 -2.532827 -1.203534 -0.276678 11 6 0 -2.910883 0.127351 -0.736453 12 1 0 -1.169062 -2.369081 0.871470 13 1 0 -3.146483 -2.040197 -0.608809 14 1 0 -3.790234 0.205964 -1.373318 15 8 0 2.222744 1.043631 -0.526096 16 1 0 -0.499719 3.179337 0.365790 17 1 0 0.665990 -1.442607 2.184902 18 16 0 2.207429 -0.362732 -0.426764 19 8 0 1.845346 -1.458973 -1.232904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343973 0.000000 3 C 2.484992 1.486860 0.000000 4 C 2.941606 2.487401 1.345989 0.000000 5 H 2.636990 2.186753 3.498112 4.658359 0.000000 6 H 1.081923 2.144512 2.773037 2.702188 3.718853 7 C 2.440785 1.472357 2.526259 3.781547 1.090445 8 C 3.777632 2.524984 1.472661 2.443577 3.923174 9 H 2.702728 2.772771 2.143117 1.080507 4.921797 10 C 4.213998 2.871746 2.467745 3.676282 3.441169 11 C 3.673326 2.468064 2.875310 4.220549 2.130451 12 H 4.655720 3.497721 2.188080 2.641118 5.013193 13 H 5.300809 3.959655 3.469320 4.574528 4.305854 14 H 4.571666 3.469498 3.962380 5.306785 2.494459 15 O 3.012584 3.364576 3.477132 3.319604 4.825239 16 H 1.080806 2.138102 3.486255 4.022277 2.437262 17 H 4.021308 3.486310 2.137254 1.079862 5.612029 18 S 3.738112 3.629489 3.170622 2.871204 5.333104 19 O 4.653835 4.182701 3.533937 3.506566 5.676105 6 7 8 9 10 6 H 0.000000 7 C 3.453582 0.000000 8 C 4.218918 2.832829 0.000000 9 H 2.091692 4.219224 3.453344 0.000000 10 C 4.916684 2.436744 1.347061 4.600183 0.000000 11 C 4.600965 1.346871 2.439458 4.919232 1.457934 12 H 4.923060 3.922904 1.090170 3.721214 2.129929 13 H 5.999943 3.392914 2.133598 5.560562 1.089445 14 H 5.560894 2.134172 3.394588 6.002112 2.184119 15 O 2.682766 4.416283 4.534635 3.073201 5.265683 16 H 1.800614 2.701642 4.661578 3.725370 4.873998 17 H 3.725205 4.662827 2.701603 1.801856 4.043386 18 S 3.460029 4.667490 3.926327 2.970866 4.816587 19 O 4.608073 4.909287 3.747794 3.963178 4.488654 11 12 13 14 15 11 C 0.000000 12 H 3.442604 0.000000 13 H 2.184047 2.491904 0.000000 14 H 1.088594 4.305865 2.458481 0.000000 15 O 5.218998 5.010403 6.192369 6.129875 0.000000 16 H 4.042681 5.611477 5.932853 4.763710 3.573305 17 H 4.877818 2.439442 4.764125 5.936047 3.994293 18 S 5.151039 4.136610 5.613502 6.098470 1.409949 19 O 5.038313 3.787260 5.064155 5.878052 2.627743 16 17 18 19 16 H 0.000000 17 H 5.102001 0.000000 18 S 4.528029 3.219156 0.000000 19 O 5.437745 3.615598 1.408088 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983342 0.6984305 0.6054381 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8975956986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125473602968E-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 -0.000238307 0.000115790 -0.000008999 2 6 -0.000215220 0.000078652 0.000042391 3 6 -0.000094486 0.000087165 -0.000006599 4 6 -0.000125733 0.000165580 0.000048014 5 1 -0.000032914 -0.000013474 0.000029707 6 1 -0.000021054 0.000013804 -0.000011549 7 6 -0.000299667 0.000017710 0.000163952 8 6 0.000050845 0.000034305 -0.000099806 9 1 -0.000020768 0.000014625 0.000007593 10 6 -0.000002541 -0.000009386 -0.000051260 11 6 -0.000186619 -0.000036821 0.000124960 12 1 0.000013375 0.000017597 -0.000022285 13 1 0.000011933 0.000003613 -0.000009009 14 1 -0.000016789 -0.000009331 0.000020589 15 8 0.000609376 -0.000207756 0.000068171 16 1 -0.000026683 0.000003974 0.000006376 17 1 -0.000004551 0.000017694 0.000002580 18 16 0.000494929 -0.000282902 -0.000139016 19 8 0.000104877 -0.000010840 -0.000165810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609376 RMS 0.000143926 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 = 0.017867790 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 7.17421 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.267146 2.199342 0.738431 2 6 0 -0.999261 1.104353 0.471784 3 6 0 -0.636902 -0.246383 0.976908 4 6 0 0.400107 -0.458616 1.808135 5 1 0 -2.475104 2.209670 -0.703929 6 1 0 0.644434 2.188500 1.321088 7 6 0 -2.200953 1.207557 -0.372791 8 6 0 -1.461909 -1.377438 0.519824 9 1 0 1.014646 0.332160 2.213725 10 6 0 -2.532968 -1.204683 -0.278617 11 6 0 -2.919511 0.126258 -0.731261 12 1 0 -1.160764 -2.367756 0.861959 13 1 0 -3.142319 -2.043253 -0.613819 14 1 0 -3.801657 0.203074 -1.364485 15 8 0 2.242095 1.038519 -0.523622 16 1 0 -0.513928 3.183993 0.367426 17 1 0 0.663913 -1.435025 2.186367 18 16 0 2.215394 -0.367762 -0.428710 19 8 0 1.848655 -1.459634 -1.238434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343911 0.000000 3 C 2.484987 1.486923 0.000000 4 C 2.941809 2.487355 1.345871 0.000000 5 H 2.637346 2.186811 3.498056 4.658010 0.000000 6 H 1.081935 2.144394 2.772893 2.702616 3.719229 7 C 2.440914 1.472420 2.526238 3.781280 1.090433 8 C 3.777381 2.525002 1.472701 2.443580 3.923197 9 H 2.702934 2.772447 2.142905 1.080505 4.920987 10 C 4.213754 2.871759 2.467741 3.676149 3.441227 11 C 3.673243 2.468065 2.875240 4.220245 2.130458 12 H 4.655341 3.497694 2.188120 2.641284 5.013215 13 H 5.300455 3.959628 3.469333 4.574464 4.305886 14 H 4.571664 3.469526 3.962298 5.306427 2.494494 15 O 3.039174 3.391394 3.491588 3.327376 4.863751 16 H 1.080779 2.138070 3.486269 4.022401 2.437892 17 H 4.021444 3.486313 2.137237 1.079827 5.611688 18 S 3.757027 3.648563 3.182151 2.882186 5.359074 19 O 4.666124 4.196367 3.543686 3.518794 5.695997 6 7 8 9 10 6 H 0.000000 7 C 3.453650 0.000000 8 C 4.218366 2.832868 0.000000 9 H 2.092810 4.218585 3.453311 0.000000 10 C 4.916159 2.436802 1.347040 4.599915 0.000000 11 C 4.600726 1.346861 2.439449 4.918631 1.457980 12 H 4.922297 3.922940 1.090173 3.721456 2.129928 13 H 5.999258 3.392938 2.133597 5.560392 1.089436 14 H 5.560750 2.134173 3.394563 6.001419 2.184139 15 O 2.697765 4.448820 4.543707 3.081987 5.281402 16 H 1.800634 2.701902 4.661388 3.725361 4.873845 17 H 3.725455 4.662615 2.701815 1.801862 4.043420 18 S 3.473353 4.689229 3.929595 2.985658 4.823889 19 O 4.616295 4.925704 3.749408 3.977876 4.492757 11 12 13 14 15 11 C 0.000000 12 H 3.442622 0.000000 13 H 2.184082 2.491944 0.000000 14 H 1.088603 4.305873 2.458498 0.000000 15 O 5.245713 5.010190 6.204625 6.158892 0.000000 16 H 4.042732 5.611139 5.932570 4.763879 3.604538 17 H 4.877610 2.439978 4.764282 5.935759 3.994136 18 S 5.167479 4.130889 5.616638 6.116079 1.409733 19 O 5.050512 3.780601 5.063653 5.891223 2.628025 16 17 18 19 16 H 0.000000 17 H 5.102076 0.000000 18 S 4.549505 3.222541 0.000000 19 O 5.451959 3.624014 1.407954 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4980047 0.6943640 0.6017891 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6067518505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126174000894E-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=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000206104 0.000099948 -0.000029599 2 6 -0.000195005 0.000071105 0.000030598 3 6 -0.000083996 0.000077430 -0.000013675 4 6 -0.000112385 0.000148838 0.000034960 5 1 -0.000029658 -0.000014636 0.000029237 6 1 -0.000019387 0.000011885 -0.000014594 7 6 -0.000278518 0.000016274 0.000157646 8 6 0.000046556 0.000031685 -0.000098776 9 1 -0.000019296 0.000012547 0.000006163 10 6 -0.000007506 -0.000003945 -0.000043882 11 6 -0.000180002 -0.000035449 0.000126698 12 1 0.000011804 0.000018612 -0.000022339 13 1 0.000010261 0.000004409 -0.000007890 14 1 -0.000015386 -0.000009185 0.000021690 15 8 0.000548389 -0.000193904 0.000081408 16 1 -0.000022961 0.000002889 0.000004095 17 1 -0.000003881 0.000016235 0.000001361 18 16 0.000456224 -0.000254980 -0.000112469 19 8 0.000100853 0.000000242 -0.000150633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548389 RMS 0.000131362 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 = 0.020616170 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.43990 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276529 2.203885 0.736529 2 6 0 -1.007891 1.107660 0.473202 3 6 0 -0.640532 -0.242576 0.976205 4 6 0 0.395042 -0.451830 1.809796 5 1 0 -2.494715 2.210762 -0.690809 6 1 0 0.638316 2.194347 1.314099 7 6 0 -2.214069 1.208606 -0.365333 8 6 0 -1.459768 -1.376219 0.515053 9 1 0 1.006001 0.340855 2.217062 10 6 0 -2.533380 -1.205747 -0.280413 11 6 0 -2.928621 0.125233 -0.725512 12 1 0 -1.152249 -2.366424 0.851809 13 1 0 -3.138532 -2.046142 -0.618610 14 1 0 -3.813875 0.200309 -1.354609 15 8 0 2.261120 1.033414 -0.520459 16 1 0 -0.527458 3.188357 0.367913 17 1 0 0.661969 -1.427613 2.187357 18 16 0 2.223427 -0.372737 -0.430374 19 8 0 1.852122 -1.460010 -1.243978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343853 0.000000 3 C 2.484978 1.486978 0.000000 4 C 2.942063 2.487311 1.345761 0.000000 5 H 2.637744 2.186870 3.497971 4.657587 0.000000 6 H 1.081952 2.144294 2.772764 2.703175 3.719652 7 C 2.441053 1.472479 2.526197 3.780964 1.090419 8 C 3.777069 2.524995 1.472737 2.443599 3.923219 9 H 2.703284 2.772147 2.142706 1.080503 4.920089 10 C 4.213448 2.871742 2.467724 3.676006 3.441287 11 C 3.673139 2.468052 2.875148 4.219896 2.130471 12 H 4.654880 3.497634 2.188164 2.641499 5.013234 13 H 5.300019 3.959565 3.469336 4.574399 4.305920 14 H 4.571651 3.469542 3.962190 5.306008 2.494541 15 O 3.064259 3.417500 3.505387 3.334410 4.902361 16 H 1.080753 2.138037 3.486275 4.022561 2.438583 17 H 4.021624 3.486312 2.137220 1.079793 5.611263 18 S 3.774973 3.667348 3.193378 2.892682 5.385458 19 O 4.677360 4.209669 3.553123 3.530587 5.716254 6 7 8 9 10 6 H 0.000000 7 C 3.453734 0.000000 8 C 4.217745 2.832907 0.000000 9 H 2.094270 4.217891 3.453288 0.000000 10 C 4.915564 2.436857 1.347022 4.599628 0.000000 11 C 4.600466 1.346852 2.439444 4.917976 1.458025 12 H 4.921430 3.922975 1.090174 3.721737 2.129934 13 H 5.998475 3.392958 2.133597 5.560211 1.089427 14 H 5.560593 2.134177 3.394538 6.000649 2.184160 15 O 2.710510 4.481303 4.552321 3.090143 5.297046 16 H 1.800654 2.702170 4.661138 3.725469 4.873623 17 H 3.725820 4.662346 2.702039 1.801866 4.043435 18 S 3.485066 4.711289 3.932777 3.000043 4.831522 19 O 4.622922 4.942412 3.750977 3.992223 4.497303 11 12 13 14 15 11 C 0.000000 12 H 3.442643 0.000000 13 H 2.184116 2.491993 0.000000 14 H 1.088611 4.305885 2.458521 0.000000 15 O 5.272595 5.009302 6.216876 6.188331 0.000000 16 H 4.042758 5.610715 5.932194 4.764037 3.634440 17 H 4.877343 2.440583 4.764435 5.935388 3.993270 18 S 5.184465 4.124799 5.620170 6.134460 1.409538 19 O 5.063330 3.773614 5.063720 5.905288 2.628292 16 17 18 19 16 H 0.000000 17 H 5.102185 0.000000 18 S 4.570123 3.225435 0.000000 19 O 5.465155 3.632021 1.407829 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981999 0.6903373 0.5981507 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3266980941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126814949566E-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 -0.000176227 0.000084475 -0.000048901 2 6 -0.000176224 0.000064777 0.000019709 3 6 -0.000074701 0.000068305 -0.000019699 4 6 -0.000101059 0.000133260 0.000024106 5 1 -0.000026451 -0.000015820 0.000028943 6 1 -0.000018292 0.000009976 -0.000017716 7 6 -0.000258342 0.000015261 0.000152416 8 6 0.000041709 0.000029055 -0.000097869 9 1 -0.000017985 0.000010628 0.000004906 10 6 -0.000012048 0.000001124 -0.000037116 11 6 -0.000173738 -0.000034465 0.000128277 12 1 0.000010174 0.000019659 -0.000022428 13 1 0.000008678 0.000005100 -0.000006917 14 1 -0.000013793 -0.000009128 0.000022872 15 8 0.000492333 -0.000180145 0.000093048 16 1 -0.000019485 0.000001915 0.000001998 17 1 -0.000003384 0.000014840 0.000000403 18 16 0.000421183 -0.000229197 -0.000089392 19 8 0.000097652 0.000010379 -0.000136641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492333 RMS 0.000120118 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 = 0.023906695 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.70557 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285196 2.208119 0.733453 2 6 0 -1.016326 1.110827 0.474232 3 6 0 -0.644044 -0.238894 0.975133 4 6 0 0.390087 -0.445245 1.811069 5 1 0 -2.514678 2.211833 -0.677028 6 1 0 0.633290 2.199756 1.305279 7 6 0 -2.227433 1.209640 -0.357524 8 6 0 -1.457613 -1.375016 0.509959 9 1 0 0.997390 0.349306 2.220162 10 6 0 -2.534097 -1.206718 -0.282055 11 6 0 -2.938221 0.124291 -0.719170 12 1 0 -1.143567 -2.365099 0.841002 13 1 0 -3.135179 -2.048841 -0.623170 14 1 0 -3.826905 0.197695 -1.343622 15 8 0 2.279729 1.028355 -0.516569 16 1 0 -0.540171 3.192382 0.367135 17 1 0 0.660106 -1.420420 2.187908 18 16 0 2.231520 -0.377625 -0.431746 19 8 0 1.855770 -1.460078 -1.249522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343799 0.000000 3 C 2.484965 1.487025 0.000000 4 C 2.942381 2.487266 1.345658 0.000000 5 H 2.638193 2.186932 3.497852 4.657075 0.000000 6 H 1.081975 2.144210 2.772650 2.703887 3.720133 7 C 2.441204 1.472536 2.526133 3.780589 1.090405 8 C 3.776687 2.524961 1.472772 2.443636 3.923240 9 H 2.703797 2.771866 2.142518 1.080503 4.919080 10 C 4.213066 2.871692 2.467692 3.675848 3.441348 11 C 3.673009 2.468024 2.875033 4.219492 2.130492 12 H 4.654319 3.497538 2.188210 2.641772 5.013249 13 H 5.299485 3.959461 3.469328 4.574334 4.305957 14 H 4.571625 3.469547 3.962050 5.305513 2.494602 15 O 3.087594 3.442741 3.518457 3.340680 4.940922 16 H 1.080729 2.138005 3.486274 4.022767 2.439351 17 H 4.021856 3.486305 2.137203 1.079761 5.610738 18 S 3.791783 3.685755 3.204282 2.902700 5.412195 19 O 4.687387 4.222537 3.562225 3.541939 5.736854 6 7 8 9 10 6 H 0.000000 7 C 3.453835 0.000000 8 C 4.217037 2.832948 0.000000 9 H 2.096127 4.217123 3.453277 0.000000 10 C 4.914878 2.436909 1.347006 4.599315 0.000000 11 C 4.600178 1.346844 2.439442 4.917250 1.458071 12 H 4.920434 3.923008 1.090174 3.722065 2.129947 13 H 5.997570 3.392974 2.133599 5.560016 1.089417 14 H 5.560419 2.134182 3.394514 5.999781 2.184183 15 O 2.720675 4.513609 4.560447 3.097612 5.312576 16 H 1.800675 2.702452 4.660818 3.725706 4.873322 17 H 3.726315 4.662009 2.702279 1.801868 4.043429 18 S 3.494923 4.733622 3.935899 3.013988 4.839515 19 O 4.627726 4.959395 3.752535 4.006170 4.502346 11 12 13 14 15 11 C 0.000000 12 H 3.442671 0.000000 13 H 2.184150 2.492054 0.000000 14 H 1.088618 4.305903 2.458549 0.000000 15 O 5.299564 5.007742 6.229103 6.218118 0.000000 16 H 4.042757 5.610190 5.931710 4.764185 3.662756 17 H 4.877007 2.441273 4.764584 5.934920 3.991725 18 S 5.201995 4.118392 5.624150 6.153619 1.409361 19 O 5.076795 3.766348 5.064437 5.920292 2.628547 16 17 18 19 16 H 0.000000 17 H 5.102335 0.000000 18 S 4.589709 3.227902 0.000000 19 O 5.477179 3.639659 1.407711 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4989452 0.6863576 0.5945350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0584210424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127403261563E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148762 0.000069154 -0.000067083 2 6 -0.000158732 0.000059837 0.000009640 3 6 -0.000066508 0.000059803 -0.000024856 4 6 -0.000091469 0.000118820 0.000015075 5 1 -0.000023302 -0.000016999 0.000028815 6 1 -0.000017840 0.000008054 -0.000020943 7 6 -0.000239070 0.000014679 0.000148263 8 6 0.000036400 0.000026434 -0.000097188 9 1 -0.000016810 0.000008874 0.000003799 10 6 -0.000016218 0.000005843 -0.000030818 11 6 -0.000167909 -0.000033834 0.000129785 12 1 0.000008491 0.000020723 -0.000022561 13 1 0.000007172 0.000005679 -0.000006067 14 1 -0.000012000 -0.000009148 0.000024163 15 8 0.000441053 -0.000166531 0.000103353 16 1 -0.000016258 0.000001041 0.000000050 17 1 -0.000003032 0.000013497 -0.000000336 18 16 0.000389604 -0.000205586 -0.000069227 19 8 0.000095191 0.000019660 -0.000123861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441053 RMS 0.000110160 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 = 0.027834710 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 7.97124 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293036 2.211985 0.729098 2 6 0 -1.024510 1.113824 0.474838 3 6 0 -0.647433 -0.235371 0.973684 4 6 0 0.385228 -0.438915 1.811965 5 1 0 -2.534921 2.212888 -0.662559 6 1 0 0.629489 2.204632 1.294456 7 6 0 -2.241003 1.210659 -0.349353 8 6 0 -1.455478 -1.373844 0.504542 9 1 0 0.988827 0.357443 2.223021 10 6 0 -2.535154 -1.207587 -0.283525 11 6 0 -2.948307 0.123446 -0.712205 12 1 0 -1.134779 -2.363796 0.829533 13 1 0 -3.132326 -2.051323 -0.627478 14 1 0 -3.840752 0.195266 -1.331467 15 8 0 2.297814 1.023388 -0.511919 16 1 0 -0.551923 3.196014 0.364973 17 1 0 0.658274 -1.413501 2.188054 18 16 0 2.239657 -0.382388 -0.432816 19 8 0 1.859615 -1.459811 -1.255049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343748 0.000000 3 C 2.484948 1.487065 0.000000 4 C 2.942772 2.487221 1.345560 0.000000 5 H 2.638704 2.186997 3.497696 4.656457 0.000000 6 H 1.082006 2.144143 2.772551 2.704777 3.720681 7 C 2.441369 1.472590 2.526043 3.780142 1.090389 8 C 3.776223 2.524898 1.472804 2.443695 3.923259 9 H 2.704497 2.771603 2.142339 1.080502 4.917931 10 C 4.212596 2.871604 2.467644 3.675671 3.441411 11 C 3.672848 2.467978 2.874890 4.219021 2.130521 12 H 4.653643 3.497401 2.188260 2.642113 5.013260 13 H 5.298835 3.959311 3.469307 4.574267 4.305998 14 H 4.571583 3.469540 3.961875 5.304927 2.494680 15 O 3.108921 3.466945 3.530718 3.346156 4.979250 16 H 1.080705 2.137971 3.486266 4.023027 2.440213 17 H 4.022150 3.486294 2.137184 1.079729 5.610097 18 S 3.807275 3.703683 3.214831 2.912240 5.439194 19 O 4.696044 4.234889 3.570965 3.552833 5.757752 6 7 8 9 10 6 H 0.000000 7 C 3.453956 0.000000 8 C 4.216224 2.832991 0.000000 9 H 2.098444 4.216264 3.453281 0.000000 10 C 4.914084 2.436959 1.346993 4.598970 0.000000 11 C 4.599853 1.346838 2.439444 4.916435 1.458119 12 H 4.919282 3.923039 1.090171 3.722452 2.129969 13 H 5.996519 3.392984 2.133603 5.559802 1.089408 14 H 5.560223 2.134191 3.394490 5.998793 2.184208 15 O 2.727936 4.545587 4.568055 3.104325 5.327945 16 H 1.800698 2.702755 4.660417 3.726089 4.872931 17 H 3.726960 4.661593 2.702542 1.801868 4.043400 18 S 3.502682 4.756162 3.938991 3.027441 4.847892 19 O 4.630478 4.976622 3.754117 4.019659 4.507934 11 12 13 14 15 11 C 0.000000 12 H 3.442704 0.000000 13 H 2.184184 2.492130 0.000000 14 H 1.088624 4.305927 2.458583 0.000000 15 O 5.326519 5.005518 6.241284 6.248155 0.000000 16 H 4.042727 5.609548 5.931103 4.764325 3.689207 17 H 4.876590 2.442064 4.764733 5.934340 3.989534 18 S 5.220047 4.111730 5.628626 6.173543 1.409201 19 O 5.090923 3.758865 5.065886 5.936270 2.628791 16 17 18 19 16 H 0.000000 17 H 5.102532 0.000000 18 S 4.608074 3.230004 0.000000 19 O 5.487868 3.646961 1.407601 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002651 0.6824354 0.5909570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8030975014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127945639167E-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 -0.000123805 0.000053770 -0.000084287 2 6 -0.000142410 0.000056472 0.000000323 3 6 -0.000059273 0.000051957 -0.000029300 4 6 -0.000083373 0.000105494 0.000007524 5 1 -0.000020204 -0.000018135 0.000028827 6 1 -0.000018090 0.000006087 -0.000024297 7 6 -0.000220643 0.000014523 0.000145142 8 6 0.000030653 0.000023825 -0.000096804 9 1 -0.000015753 0.000007295 0.000002825 10 6 -0.000020015 0.000010198 -0.000024883 11 6 -0.000162599 -0.000033472 0.000131325 12 1 0.000006776 0.000021765 -0.000022733 13 1 0.000005732 0.000006129 -0.000005319 14 1 -0.000010005 -0.000009231 0.000025582 15 8 0.000394359 -0.000153179 0.000112580 16 1 -0.000013286 0.000000255 -0.000001774 17 1 -0.000002790 0.000012195 -0.000000897 18 16 0.000361318 -0.000184125 -0.000051554 19 8 0.000093406 0.000028178 -0.000112280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394359 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 = 0.032492173 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 8.23689 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.299939 2.215421 0.723368 2 6 0 -1.032377 1.116620 0.474985 3 6 0 -0.650688 -0.232047 0.971851 4 6 0 0.380459 -0.432899 1.812490 5 1 0 -2.555342 2.213929 -0.647399 6 1 0 0.627035 2.208877 1.281487 7 6 0 -2.254715 1.211661 -0.340819 8 6 0 -1.453400 -1.372718 0.498812 9 1 0 0.980333 0.365194 2.225628 10 6 0 -2.536583 -1.208344 -0.284804 11 6 0 -2.958861 0.122713 -0.704595 12 1 0 -1.125961 -2.362535 0.817415 13 1 0 -3.130042 -2.053561 -0.631505 14 1 0 -3.855396 0.193054 -1.318100 15 8 0 2.315258 1.018565 -0.506487 16 1 0 -0.562568 3.199199 0.361319 17 1 0 0.656426 -1.406919 2.187825 18 16 0 2.247815 -0.386989 -0.433572 19 8 0 1.863672 -1.459187 -1.260536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343698 0.000000 3 C 2.484928 1.487099 0.000000 4 C 2.943250 2.487174 1.345466 0.000000 5 H 2.639289 2.187065 3.497495 4.655714 0.000000 6 H 1.082045 2.144090 2.772465 2.705872 3.721310 7 C 2.441552 1.472643 2.525925 3.779611 1.090371 8 C 3.775664 2.524803 1.472835 2.443778 3.923278 9 H 2.705406 2.771353 2.142168 1.080502 4.916615 10 C 4.212025 2.871475 2.467577 3.675471 3.441479 11 C 3.672652 2.467914 2.874715 4.218468 2.130559 12 H 4.652831 3.497218 2.188314 2.642531 5.013266 13 H 5.298053 3.959111 3.469274 4.574196 4.306043 14 H 4.571524 3.469519 3.961659 5.304232 2.494778 15 O 3.127980 3.489923 3.542083 3.350798 5.017120 16 H 1.080682 2.137937 3.486253 4.023348 2.441191 17 H 4.022513 3.486277 2.137163 1.079699 5.609321 18 S 3.821268 3.721018 3.224986 2.921287 5.466334 19 O 4.703172 4.246636 3.579306 3.563240 5.778876 6 7 8 9 10 6 H 0.000000 7 C 3.454099 0.000000 8 C 4.215284 2.833037 0.000000 9 H 2.101283 4.215293 3.453301 0.000000 10 C 4.913161 2.437008 1.346981 4.598586 0.000000 11 C 4.599484 1.346834 2.439450 4.915511 1.458169 12 H 4.917944 3.923069 1.090166 3.722908 2.130000 13 H 5.995294 3.392988 2.133610 5.559565 1.089397 14 H 5.559999 2.134202 3.394466 5.997659 2.184236 15 O 2.731994 4.577050 4.575112 3.110204 5.343092 16 H 1.800723 2.703085 4.659926 3.726631 4.872437 17 H 3.727773 4.661088 2.702832 1.801868 4.043344 18 S 3.508115 4.778813 3.942080 3.040334 4.856668 19 O 4.630966 4.994039 3.755763 4.032617 4.514114 11 12 13 14 15 11 C 0.000000 12 H 3.442746 0.000000 13 H 2.184219 2.492223 0.000000 14 H 1.088629 4.305959 2.458624 0.000000 15 O 5.353328 5.002653 6.253389 6.278308 0.000000 16 H 4.042667 5.608772 5.930355 4.764459 3.713508 17 H 4.876081 2.442976 4.764883 5.933630 3.986729 18 S 5.238580 4.104889 5.633647 6.194193 1.409058 19 O 5.105713 3.751243 5.068150 5.953231 2.629025 16 17 18 19 16 H 0.000000 17 H 5.102783 0.000000 18 S 4.625024 3.231795 0.000000 19 O 5.497056 3.653953 1.407496 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021802 0.6785843 0.5874341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5620542059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128448658434E-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=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101455 0.000038143 -0.000100616 2 6 -0.000127096 0.000054794 -0.000008306 3 6 -0.000052904 0.000044811 -0.000033183 4 6 -0.000076513 0.000093238 0.000001143 5 1 -0.000017183 -0.000019173 0.000028945 6 1 -0.000019062 0.000004053 -0.000027767 7 6 -0.000203015 0.000014764 0.000142996 8 6 0.000024521 0.000021254 -0.000096752 9 1 -0.000014788 0.000005902 0.000001963 10 6 -0.000023469 0.000014145 -0.000019181 11 6 -0.000157843 -0.000033250 0.000132937 12 1 0.000005049 0.000022729 -0.000022926 13 1 0.000004359 0.000006440 -0.000004655 14 1 -0.000007814 -0.000009351 0.000027126 15 8 0.000352024 -0.000140200 0.000120968 16 1 -0.000010585 -0.000000463 -0.000003492 17 1 -0.000002635 0.000010928 -0.000001313 18 16 0.000336182 -0.000164763 -0.000035993 19 8 0.000092228 0.000035997 -0.000101895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352024 RMS 0.000094005 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 = 0.037924743 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 8.50252 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.305810 2.218368 0.716195 2 6 0 -1.039863 1.119182 0.474642 3 6 0 -0.653800 -0.228960 0.969634 4 6 0 0.375782 -0.427257 1.812649 5 1 0 -2.575809 2.214961 -0.631571 6 1 0 0.626015 2.212397 1.266278 7 6 0 -2.268490 1.212644 -0.331937 8 6 0 -1.451420 -1.371656 0.492790 9 1 0 0.971946 0.372485 2.227962 10 6 0 -2.538415 -1.208980 -0.285870 11 6 0 -2.969846 0.122109 -0.696334 12 1 0 -1.117200 -2.361335 0.804682 13 1 0 -3.128397 -2.055527 -0.635217 14 1 0 -3.870791 0.191094 -1.303507 15 8 0 2.331931 1.013935 -0.500262 16 1 0 -0.571974 3.201885 0.356090 17 1 0 0.654525 -1.400736 2.187251 18 16 0 2.255963 -0.391386 -0.434005 19 8 0 1.867949 -1.458187 -1.265960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343648 0.000000 3 C 2.484903 1.487128 0.000000 4 C 2.943826 2.487124 1.345376 0.000000 5 H 2.639958 2.187137 3.497246 4.654828 0.000000 6 H 1.082093 2.144051 2.772390 2.707196 3.722031 7 C 2.441757 1.472695 2.525774 3.778982 1.090351 8 C 3.774997 2.524675 1.472866 2.443888 3.923297 9 H 2.706545 2.771112 2.142003 1.080501 4.915101 10 C 4.211339 2.871302 2.467490 3.675244 3.441552 11 C 3.672414 2.467828 2.874503 4.217822 2.130608 12 H 4.651867 3.496986 2.188372 2.643039 5.013267 13 H 5.297120 3.958855 3.469225 4.574121 4.306093 14 H 4.571446 3.469483 3.961394 5.303411 2.494897 15 O 3.144535 3.511483 3.552460 3.354566 5.054268 16 H 1.080660 2.137902 3.486234 4.023740 2.442303 17 H 4.022954 3.486254 2.137139 1.079669 5.608394 18 S 3.833596 3.737636 3.234703 2.929816 5.493460 19 O 4.708632 4.257687 3.587213 3.573124 5.800125 6 7 8 9 10 6 H 0.000000 7 C 3.454267 0.000000 8 C 4.214197 2.833087 0.000000 9 H 2.104705 4.214188 3.453339 0.000000 10 C 4.912087 2.437056 1.346972 4.598154 0.000000 11 C 4.599061 1.346830 2.439460 4.914460 1.458222 12 H 4.916391 3.923098 1.090158 3.723443 2.130042 13 H 5.993869 3.392986 2.133619 5.559303 1.089387 14 H 5.559741 2.134216 3.394440 5.996355 2.184266 15 O 2.732604 4.607786 4.581588 3.115161 5.357947 16 H 1.800752 2.703447 4.659334 3.727346 4.871830 17 H 3.728771 4.660481 2.703155 1.801867 4.043262 18 S 3.511037 4.801459 3.945196 3.052584 4.865847 19 O 4.629019 5.011573 3.757513 4.044957 4.520921 11 12 13 14 15 11 C 0.000000 12 H 3.442795 0.000000 13 H 2.184255 2.492336 0.000000 14 H 1.088632 4.305998 2.458671 0.000000 15 O 5.379837 4.999184 6.265381 6.308409 0.000000 16 H 4.042574 5.607845 5.929449 4.764589 3.735389 17 H 4.875467 2.444025 4.765037 5.932773 3.983347 18 S 5.257525 4.097960 5.639254 6.215499 1.408932 19 O 5.121139 3.743574 5.071304 5.971153 2.629251 16 17 18 19 16 H 0.000000 17 H 5.103094 0.000000 18 S 4.640375 3.233322 0.000000 19 O 5.504593 3.660651 1.407398 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5047036 0.6748203 0.5839866 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3366741925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128918705762E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.21D-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 -0.000081795 0.000022169 -0.000116138 2 6 -0.000112648 0.000054835 -0.000016265 3 6 -0.000047303 0.000038386 -0.000036631 4 6 -0.000070655 0.000082011 -0.000004359 5 1 -0.000014270 -0.000020044 0.000029124 6 1 -0.000020713 0.000001947 -0.000031305 7 6 -0.000186207 0.000015348 0.000141706 8 6 0.000018052 0.000018740 -0.000096996 9 1 -0.000013884 0.000004704 0.000001198 10 6 -0.000026603 0.000017645 -0.000013639 11 6 -0.000153634 -0.000033018 0.000134633 12 1 0.000003347 0.000023541 -0.000023115 13 1 0.000003051 0.000006598 -0.000004049 14 1 -0.000005462 -0.000009472 0.000028763 15 8 0.000313786 -0.000127727 0.000128732 16 1 -0.000008166 -0.000001137 -0.000005118 17 1 -0.000002542 0.000009695 -0.000001627 18 16 0.000314047 -0.000147381 -0.000022225 19 8 0.000091598 0.000043160 -0.000092689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314047 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 = 0.044289573 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 8.76814 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310580 2.220774 0.707549 2 6 0 -1.046904 1.121483 0.473790 3 6 0 -0.656755 -0.226147 0.967039 4 6 0 0.371211 -0.422047 1.812443 5 1 0 -2.596166 2.215989 -0.615130 6 1 0 0.626472 2.215108 1.248800 7 6 0 -2.282231 1.213608 -0.322739 8 6 0 -1.449582 -1.370672 0.486510 9 1 0 0.963716 0.379245 2.229995 10 6 0 -2.540671 -1.209486 -0.286701 11 6 0 -2.981207 0.121648 -0.687433 12 1 0 -1.108598 -2.360214 0.791398 13 1 0 -3.127453 -2.057195 -0.638574 14 1 0 -3.886855 0.189417 -1.287710 15 8 0 2.347708 1.009551 -0.493251 16 1 0 -0.580036 3.204028 0.349242 17 1 0 0.652547 -1.395014 2.186353 18 16 0 2.264066 -0.395543 -0.434112 19 8 0 1.872445 -1.456798 -1.271295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343599 0.000000 3 C 2.484873 1.487151 0.000000 4 C 2.944509 2.487072 1.345287 0.000000 5 H 2.640721 2.187213 3.496942 4.653780 0.000000 6 H 1.082151 2.144025 2.772325 2.708770 3.722853 7 C 2.441984 1.472745 2.525588 3.778243 1.090328 8 C 3.774211 2.524510 1.472895 2.444028 3.923315 9 H 2.707933 2.770879 2.141841 1.080500 4.913362 10 C 4.210526 2.871081 2.467379 3.674986 3.441631 11 C 3.672132 2.467719 2.874250 4.217071 2.130669 12 H 4.650733 3.496698 2.188436 2.643645 5.013263 13 H 5.296021 3.958539 3.469161 4.574040 4.306148 14 H 4.571347 3.469431 3.961077 5.302448 2.495042 15 O 3.158398 3.531443 3.561768 3.357415 5.090407 16 H 1.080638 2.137866 3.486210 4.024207 2.443567 17 H 4.023481 3.486225 2.137112 1.079641 5.607298 18 S 3.844126 3.753422 3.243936 2.937791 5.520392 19 O 4.712320 4.267957 3.594648 3.582437 5.821375 6 7 8 9 10 6 H 0.000000 7 C 3.454460 0.000000 8 C 4.212945 2.833142 0.000000 9 H 2.108760 4.212931 3.453398 0.000000 10 C 4.910846 2.437104 1.346964 4.597668 0.000000 11 C 4.598578 1.346828 2.439474 4.913263 1.458278 12 H 4.914596 3.923126 1.090146 3.724068 2.130095 13 H 5.992221 3.392978 2.133631 5.559010 1.089375 14 H 5.559445 2.134234 3.394412 5.994858 2.184298 15 O 2.729609 4.637569 4.587461 3.119101 5.372433 16 H 1.800786 2.703849 4.658630 3.728244 4.871101 17 H 3.729968 4.659762 2.703517 1.801867 4.043150 18 S 3.511326 4.823960 3.948368 3.064094 4.875422 19 O 4.624524 5.029132 3.759410 4.056584 4.528376 11 12 13 14 15 11 C 0.000000 12 H 3.442853 0.000000 13 H 2.184291 2.492472 0.000000 14 H 1.088634 4.306044 2.458726 0.000000 15 O 5.405868 4.995166 6.277215 6.338261 0.000000 16 H 4.042448 5.606752 5.928371 4.764719 3.754625 17 H 4.874739 2.445229 4.765197 5.931754 3.979420 18 S 5.276793 4.091047 5.645474 6.237358 1.408823 19 O 5.137152 3.735971 5.075411 5.989978 2.629468 16 17 18 19 16 H 0.000000 17 H 5.103472 0.000000 18 S 4.653974 3.234621 0.000000 19 O 5.510364 3.667056 1.407304 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5078369 0.6711611 0.5806349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1282515236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_IRC.chk" B after Tr= -0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 -0.000066 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129361866298E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-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 -0.000064835 0.000005911 -0.000130836 2 6 -0.000098968 0.000056434 -0.000023595 3 6 -0.000042403 0.000032693 -0.000039768 4 6 -0.000065546 0.000071742 -0.000009246 5 1 -0.000011509 -0.000020676 0.000029295 6 1 -0.000022936 -0.000000220 -0.000034814 7 6 -0.000170244 0.000016170 0.000141077 8 6 0.000011340 0.000016323 -0.000097480 9 1 -0.000013008 0.000003707 0.000000511 10 6 -0.000029463 0.000020626 -0.000008181 11 6 -0.000149969 -0.000032574 0.000136432 12 1 0.000001703 0.000024120 -0.000023261 13 1 0.000001814 0.000006604 -0.000003478 14 1 -0.000003016 -0.000009551 0.000030439 15 8 0.000279347 -0.000115950 0.000136040 16 1 -0.000006030 -0.000001792 -0.000006669 17 1 -0.000002494 0.000008505 -0.000001861 18 16 0.000294767 -0.000131806 -0.000009993 19 8 0.000091450 0.000049735 -0.000084613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294767 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 = 0.051097394 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 = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.03375 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.314216 2.222601 0.697449 2 6 0 -1.053448 1.123503 0.472419 3 6 0 -0.659543 -0.223638 0.964079 4 6 0 0.366765 -0.417316 1.811867 5 1 0 -2.616242 2.217016 -0.598169 6 1 0 0.628390 2.216947 1.229108 7 6 0 -2.295833 1.214554 -0.313273 8 6 0 -1.447929 -1.369779 0.480020 9 1 0 0.955708 0.385417 2.231683 10 6 0 -2.543366 -1.209855 -0.287273 11 6 0 -2.992870 0.121342 -0.677926 12 1 0 -1.100261 -2.359186 0.777654 13 1 0 -3.127264 -2.058545 -0.641532 14 1 0 -3.903480 0.188048 -1.270769 15 8 0 2.362474 1.005453 -0.485481 16 1 0 -0.586691 3.205597 0.340783 17 1 0 0.650482 -1.389802 2.185149 18 16 0 2.272088 -0.399427 -0.433896 19 8 0 1.877154 -1.455019 -1.276516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343547 0.000000 3 C 2.484839 1.487171 0.000000 4 C 2.945306 2.487016 1.345200 0.000000 5 H 2.641586 2.187294 3.496581 4.652559 0.000000 6 H 1.082220 2.144010 2.772267 2.710608 3.723785 7 C 2.442237 1.472794 2.525365 3.777386 1.090302 8 C 3.773298 2.524307 1.472924 2.444200 3.923333 9 H 2.709581 2.770647 2.141682 1.080500 4.911378 10 C 4.209577 2.870809 2.467244 3.674693 3.441717 11 C 3.671802 2.467585 2.873953 4.216203 2.130742 12 H 4.649416 3.496352 2.188505 2.644356 5.013254 13 H 5.294744 3.958159 3.469080 4.573952 4.306210 14 H 4.571226 3.469361 3.960702 5.301330 2.495213 15 O 3.169454 3.549652 3.569941 3.359306 5.125250 16 H 1.080617 2.137827 3.486181 4.024756 2.444994 17 H 4.024097 3.486191 2.137082 1.079613 5.606022 18 S 3.852784 3.768277 3.252645 2.945171 5.546939 19 O 4.714184 4.277380 3.601583 3.591130 5.842483 6 7 8 9 10 6 H 0.000000 7 C 3.454680 0.000000 8 C 4.211513 2.833202 0.000000 9 H 2.113479 4.211506 3.453477 0.000000 10 C 4.909422 2.437152 1.346958 4.597124 0.000000 11 C 4.598029 1.346828 2.439493 4.911907 1.458338 12 H 4.912539 3.923153 1.090131 3.724789 2.130160 13 H 5.990331 3.392964 2.133646 5.558684 1.089362 14 H 5.559107 2.134254 3.394381 5.993149 2.184333 15 O 2.722973 4.666176 4.592721 3.121925 5.386478 16 H 1.800826 2.704294 4.657809 3.729331 4.870241 17 H 3.731373 4.658923 2.703922 1.801869 4.043008 18 S 3.508951 4.846172 3.951627 3.074760 4.885375 19 O 4.617456 5.046611 3.761497 4.067398 4.536486 11 12 13 14 15 11 C 0.000000 12 H 3.442921 0.000000 13 H 2.184329 2.492633 0.000000 14 H 1.088634 4.306098 2.458786 0.000000 15 O 5.431243 4.990675 6.288852 6.367653 0.000000 16 H 4.042288 5.605481 5.927111 4.764850 3.771063 17 H 4.873887 2.446599 4.765366 5.930561 3.974975 18 S 5.296276 4.084268 5.652326 6.259643 1.408729 19 O 5.153675 3.728556 5.080517 6.009612 2.629676 16 17 18 19 16 H 0.000000 17 H 5.103918 0.000000 18 S 4.665719 3.235714 0.000000 19 O 5.514302 3.673159 1.407216 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5115691 0.6676232 0.5773986 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9378182789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129783773399E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050507 -0.000010409 -0.000144651 2 6 -0.000086016 0.000059263 -0.000030315 3 6 -0.000038140 0.000027726 -0.000042701 4 6 -0.000060957 0.000062347 -0.000013760 5 1 -0.000008964 -0.000021002 0.000029398 6 1 -0.000025534 -0.000002405 -0.000038153 7 6 -0.000155211 0.000017106 0.000140859 8 6 0.000004462 0.000014033 -0.000098068 9 1 -0.000012129 0.000002911 -0.000000107 10 6 -0.000032114 0.000023037 -0.000002746 11 6 -0.000146775 -0.000031739 0.000138279 12 1 0.000000162 0.000024392 -0.000023325 13 1 0.000000655 0.000006465 -0.000002920 14 1 -0.000000564 -0.000009546 0.000032078 15 8 0.000248410 -0.000105000 0.000142986 16 1 -0.000004185 -0.000002443 -0.000008134 17 1 -0.000002471 0.000007366 -0.000002058 18 16 0.000278161 -0.000117814 0.000000980 19 8 0.000091718 0.000055713 -0.000077641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278161 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 = 0.058121020 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 = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.29936 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.316732 2.223828 0.685962 2 6 0 -1.059459 1.125228 0.470537 3 6 0 -0.662156 -0.221451 0.960774 4 6 0 0.362474 -0.413098 1.810912 5 1 0 -2.635862 2.218049 -0.580804 6 1 0 0.631692 2.217879 1.207337 7 6 0 -2.309189 1.215482 -0.303604 8 6 0 -1.446504 -1.368986 0.473378 9 1 0 0.947994 0.390961 2.232973 10 6 0 -2.546504 -1.210083 -0.287564 11 6 0 -3.004752 0.121202 -0.667866 12 1 0 -1.092296 -2.358263 0.763565 13 1 0 -3.127869 -2.059564 -0.644045 14 1 0 -3.920536 0.187006 -1.252784 15 8 0 2.376145 1.001674 -0.476998 16 1 0 -0.591931 3.206577 0.330774 17 1 0 0.648339 -1.385137 2.183643 18 16 0 2.279996 -0.403015 -0.433365 19 8 0 1.882064 -1.452859 -1.281600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343494 0.000000 3 C 2.484800 1.487187 0.000000 4 C 2.946220 2.486955 1.345114 0.000000 5 H 2.642554 2.187378 3.496160 4.651157 0.000000 6 H 1.082301 2.144004 2.772214 2.712715 3.724830 7 C 2.442516 1.472842 2.525103 3.776405 1.090272 8 C 3.772252 2.524066 1.472953 2.444406 3.923351 9 H 2.711490 2.770415 2.141523 1.080499 4.909136 10 C 4.208489 2.870487 2.467085 3.674363 3.441810 11 C 3.671422 2.467427 2.873610 4.215215 2.130828 12 H 4.647912 3.495948 2.188579 2.645177 5.013238 13 H 5.293284 3.957715 3.468983 4.573857 4.306279 14 H 4.571081 3.469273 3.960267 5.300051 2.495411 15 O 3.177692 3.566015 3.576940 3.360206 5.158542 16 H 1.080597 2.137787 3.486146 4.025388 2.446593 17 H 4.024804 3.486150 2.137047 1.079587 5.604560 18 S 3.859559 3.782132 3.260805 2.951909 5.572914 19 O 4.714238 4.285916 3.608000 3.599152 5.863304 6 7 8 9 10 6 H 0.000000 7 C 3.454927 0.000000 8 C 4.209892 2.833267 0.000000 9 H 2.118870 4.209905 3.453579 0.000000 10 C 4.907809 2.437200 1.346953 4.596517 0.000000 11 C 4.597409 1.346828 2.439515 4.910381 1.458403 12 H 4.910208 3.923180 1.090111 3.725610 2.130238 13 H 5.988191 3.392944 2.133664 5.558324 1.089349 14 H 5.558725 2.134279 3.394345 5.991217 2.184370 15 O 2.712795 4.693414 4.597378 3.123544 5.400021 16 H 1.800872 2.704786 4.656867 3.730607 4.869249 17 H 3.732985 4.657960 2.704373 1.801874 4.042837 18 S 3.503982 4.867955 3.955007 3.084474 4.895683 19 O 4.607880 5.063904 3.763821 4.077301 4.545247 11 12 13 14 15 11 C 0.000000 12 H 3.442998 0.000000 13 H 2.184368 2.492819 0.000000 14 H 1.088631 4.306159 2.458854 0.000000 15 O 5.455797 4.985805 6.300258 6.396383 0.000000 16 H 4.042095 5.604028 5.925664 4.764984 3.784650 17 H 4.872909 2.448143 4.765545 5.929189 3.970037 18 S 5.315859 4.077743 5.659818 6.282210 1.408652 19 O 5.170620 3.721461 5.086649 6.029938 2.629873 16 17 18 19 16 H 0.000000 17 H 5.104433 0.000000 18 S 4.675578 3.236602 0.000000 19 O 5.516408 3.678937 1.407134 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158756 0.6642200 0.5742932 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7659524839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130189436748E-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 -0.000038663 -0.000026384 -0.000157412 2 6 -0.000073822 0.000062828 -0.000036465 3 6 -0.000034473 0.000023435 -0.000045520 4 6 -0.000056662 0.000053737 -0.000018107 5 1 -0.000006690 -0.000020981 0.000029376 6 1 -0.000028272 -0.000004534 -0.000041153 7 6 -0.000141216 0.000018014 0.000140754 8 6 -0.000002476 0.000011905 -0.000098595 9 1 -0.000011220 0.000002312 -0.000000673 10 6 -0.000034637 0.000024851 0.000002680 11 6 -0.000143961 -0.000030376 0.000140103 12 1 -0.000001245 0.000024307 -0.000023268 13 1 -0.000000419 0.000006202 -0.000002348 14 1 0.000001787 -0.000009420 0.000033595 15 8 0.000220680 -0.000095097 0.000149590 16 1 -0.000002618 -0.000003103 -0.000009504 17 1 -0.000002449 0.000006290 -0.000002249 18 16 0.000263992 -0.000105146 0.000010847 19 8 0.000092362 0.000061161 -0.000071649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263992 RMS 0.000075617 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 = 0.064832515 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 = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.56498 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318189 2.224456 0.673207 2 6 0 -1.064923 1.126656 0.468163 3 6 0 -0.664592 -0.219596 0.957148 4 6 0 0.358375 -0.409408 1.809563 5 1 0 -2.654872 2.219090 -0.563172 6 1 0 0.636239 2.217903 1.183698 7 6 0 -2.322204 1.216396 -0.293803 8 6 0 -1.445346 -1.368296 0.466650 9 1 0 0.940654 0.395858 2.233801 10 6 0 -2.550083 -1.210168 -0.287555 11 6 0 -3.016767 0.121230 -0.657320 12 1 0 -1.084802 -2.357452 0.749261 13 1 0 -3.129290 -2.060250 -0.646069 14 1 0 -3.937882 0.186299 -1.233882 15 8 0 2.388678 0.998229 -0.467864 16 1 0 -0.595810 3.206976 0.319332 17 1 0 0.646143 -1.381036 2.181828 18 16 0 2.287763 -0.406298 -0.432535 19 8 0 1.887161 -1.450335 -1.286533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343437 0.000000 3 C 2.484756 1.487201 0.000000 4 C 2.947250 2.486890 1.345028 0.000000 5 H 2.643625 2.187465 3.495680 4.649573 0.000000 6 H 1.082393 2.144006 2.772163 2.715083 3.725985 7 C 2.442821 1.472889 2.524803 3.775300 1.090240 8 C 3.771077 2.523789 1.472982 2.444646 3.923369 9 H 2.713653 2.770178 2.141364 1.080499 4.906633 10 C 4.207263 2.870114 2.466900 3.673997 3.441912 11 C 3.670993 2.467243 2.873221 4.214104 2.130927 12 H 4.646221 3.495486 2.188658 2.646107 5.013216 13 H 5.291643 3.957208 3.468869 4.573754 4.306355 14 H 4.570914 3.469167 3.959771 5.298608 2.495637 15 O 3.183207 3.580503 3.582766 3.360097 5.190085 16 H 1.080576 2.137744 3.486106 4.026101 2.448361 17 H 4.025599 3.486103 2.137009 1.079562 5.602913 18 S 3.864520 3.794958 3.268405 2.957964 5.598157 19 O 4.712562 4.293558 3.613899 3.606457 5.883706 6 7 8 9 10 6 H 0.000000 7 C 3.455200 0.000000 8 C 4.208085 2.833338 0.000000 9 H 2.124908 4.208124 3.453702 0.000000 10 C 4.906007 2.437249 1.346950 4.595847 0.000000 11 C 4.596720 1.346830 2.439541 4.908685 1.458472 12 H 4.907606 3.923205 1.090087 3.726533 2.130328 13 H 5.985804 3.392917 2.133685 5.557928 1.089335 14 H 5.558298 2.134306 3.394305 5.989061 2.184408 15 O 2.699316 4.719142 4.601467 3.123880 5.413030 16 H 1.800926 2.705325 4.655806 3.732064 4.868127 17 H 3.734799 4.656875 2.704870 1.801885 4.042637 18 S 3.496594 4.889190 3.958544 3.093139 4.906320 19 O 4.595957 5.080917 3.766428 4.086204 4.554643 11 12 13 14 15 11 C 0.000000 12 H 3.443084 0.000000 13 H 2.184408 2.493032 0.000000 14 H 1.088627 4.306227 2.458927 0.000000 15 O 5.479403 4.980669 6.311420 6.424280 0.000000 16 H 4.041870 5.602394 5.924035 4.765124 3.795446 17 H 4.871804 2.449859 4.765735 5.927638 3.964619 18 S 5.335433 4.071590 5.667946 6.304917 1.408591 19 O 5.187893 3.714820 5.093817 6.050823 2.630058 16 17 18 19 16 H 0.000000 17 H 5.105016 0.000000 18 S 4.683593 3.237272 0.000000 19 O 5.516747 3.684354 1.407057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5207205 0.6609592 0.5713280 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6126442869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130583070213E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-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 -0.000029093 -0.000041481 -0.000168884 2 6 -0.000062514 0.000066528 -0.000042080 3 6 -0.000031372 0.000019740 -0.000048290 4 6 -0.000052452 0.000045824 -0.000022465 5 1 -0.000004716 -0.000020609 0.000029168 6 1 -0.000030884 -0.000006525 -0.000043638 7 6 -0.000128351 0.000018754 0.000140450 8 6 -0.000009387 0.000009978 -0.000098884 9 1 -0.000010263 0.000001876 -0.000001205 10 6 -0.000037104 0.000026077 0.000008116 11 6 -0.000141426 -0.000028401 0.000141836 12 1 -0.000002490 0.000023855 -0.000023069 13 1 -0.000001399 0.000005845 -0.000001750 14 1 0.000003952 -0.000009155 0.000034903 15 8 0.000195913 -0.000086370 0.000155768 16 1 -0.000001321 -0.000003758 -0.000010759 17 1 -0.000002421 0.000005298 -0.000002455 18 16 0.000252010 -0.000093561 0.000019767 19 8 0.000093318 0.000066082 -0.000066529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252010 RMS 0.000073392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070754147 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 9.83060 # 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 -9.83060 2 -0.00761 -9.56498 3 -0.00757 -9.29936 4 -0.00753 -9.03375 5 -0.00748 -8.76814 6 -0.00744 -8.50252 7 -0.00739 -8.23689 8 -0.00733 -7.97124 9 -0.00727 -7.70557 10 -0.00721 -7.43990 11 -0.00714 -7.17421 12 -0.00706 -6.90851 13 -0.00698 -6.64280 14 -0.00689 -6.37709 15 -0.00679 -6.11137 16 -0.00667 -5.84565 17 -0.00655 -5.57994 18 -0.00642 -5.31422 19 -0.00627 -5.04850 20 -0.00611 -4.78278 21 -0.00594 -4.51707 22 -0.00574 -4.25135 23 -0.00553 -3.98563 24 -0.00529 -3.71992 25 -0.00503 -3.45420 26 -0.00474 -3.18848 27 -0.00442 -2.92276 28 -0.00407 -2.65704 29 -0.00369 -2.39133 30 -0.00327 -2.12561 31 -0.00282 -1.85989 32 -0.00235 -1.59418 33 -0.00185 -1.32846 34 -0.00135 -1.06275 35 -0.00087 -0.79704 36 -0.00044 -0.53135 37 -0.00013 -0.26569 38 0.00000 0.00000 39 -0.00017 0.26569 40 -0.00080 0.53131 41 -0.00206 0.79698 42 -0.00415 1.06267 43 -0.00720 1.32838 44 -0.01125 1.59410 45 -0.01619 1.85983 46 -0.02183 2.12556 47 -0.02790 2.39129 48 -0.03410 2.65701 49 -0.04013 2.92272 50 -0.04569 3.18839 51 -0.05052 3.45392 52 -0.05442 3.71909 53 -0.05740 3.98361 54 -0.05962 4.24793 55 -0.06130 4.51243 56 -0.06262 4.77696 57 -0.06369 5.04188 58 -0.06461 5.30717 59 -0.06542 5.57263 60 -0.06613 5.83815 61 -0.06676 6.10370 62 -0.06732 6.36926 63 -0.06783 6.63484 64 -0.06828 6.90044 65 -0.06869 7.16607 66 -0.06907 7.43172 67 -0.06940 7.69739 68 -0.06971 7.96308 69 -0.06999 8.22879 70 -0.07024 8.49451 71 -0.07047 8.76023 72 -0.07067 9.02596 73 -0.07085 9.29170 74 -0.07101 9.55744 75 -0.07115 9.82318 76 -0.07127 10.08893 77 -0.07138 10.35467 78 -0.07147 10.62040 79 -0.07155 10.88613 80 -0.07161 11.15186 81 -0.07167 11.41758 82 -0.07172 11.68330 83 -0.07176 11.94903 84 -0.07180 12.21476 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318189 2.224456 0.673207 2 6 0 -1.064923 1.126656 0.468163 3 6 0 -0.664592 -0.219596 0.957148 4 6 0 0.358375 -0.409408 1.809563 5 1 0 -2.654872 2.219090 -0.563172 6 1 0 0.636239 2.217903 1.183698 7 6 0 -2.322204 1.216396 -0.293803 8 6 0 -1.445346 -1.368296 0.466650 9 1 0 0.940654 0.395858 2.233801 10 6 0 -2.550083 -1.210168 -0.287555 11 6 0 -3.016767 0.121230 -0.657320 12 1 0 -1.084802 -2.357452 0.749261 13 1 0 -3.129290 -2.060250 -0.646069 14 1 0 -3.937882 0.186299 -1.233882 15 8 0 2.388678 0.998229 -0.467864 16 1 0 -0.595810 3.206976 0.319332 17 1 0 0.646143 -1.381036 2.181828 18 16 0 2.287763 -0.406298 -0.432535 19 8 0 1.887161 -1.450335 -1.286533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343437 0.000000 3 C 2.484756 1.487201 0.000000 4 C 2.947250 2.486890 1.345028 0.000000 5 H 2.643625 2.187465 3.495680 4.649573 0.000000 6 H 1.082393 2.144006 2.772163 2.715083 3.725985 7 C 2.442821 1.472889 2.524803 3.775300 1.090240 8 C 3.771077 2.523789 1.472982 2.444646 3.923369 9 H 2.713653 2.770178 2.141364 1.080499 4.906633 10 C 4.207263 2.870114 2.466900 3.673997 3.441912 11 C 3.670993 2.467243 2.873221 4.214104 2.130927 12 H 4.646221 3.495486 2.188658 2.646107 5.013216 13 H 5.291643 3.957208 3.468869 4.573754 4.306355 14 H 4.570914 3.469167 3.959771 5.298608 2.495637 15 O 3.183207 3.580503 3.582766 3.360097 5.190085 16 H 1.080576 2.137744 3.486106 4.026101 2.448361 17 H 4.025599 3.486103 2.137009 1.079562 5.602913 18 S 3.864520 3.794958 3.268405 2.957964 5.598157 19 O 4.712562 4.293558 3.613899 3.606457 5.883706 6 7 8 9 10 6 H 0.000000 7 C 3.455200 0.000000 8 C 4.208085 2.833338 0.000000 9 H 2.124908 4.208124 3.453702 0.000000 10 C 4.906007 2.437249 1.346950 4.595847 0.000000 11 C 4.596720 1.346830 2.439541 4.908685 1.458472 12 H 4.907606 3.923205 1.090087 3.726533 2.130328 13 H 5.985804 3.392917 2.133685 5.557928 1.089335 14 H 5.558298 2.134306 3.394305 5.989061 2.184408 15 O 2.699316 4.719142 4.601467 3.123880 5.413030 16 H 1.800926 2.705325 4.655806 3.732064 4.868127 17 H 3.734799 4.656875 2.704870 1.801885 4.042637 18 S 3.496594 4.889190 3.958544 3.093139 4.906320 19 O 4.595957 5.080917 3.766428 4.086204 4.554643 11 12 13 14 15 11 C 0.000000 12 H 3.443084 0.000000 13 H 2.184408 2.493032 0.000000 14 H 1.088627 4.306227 2.458927 0.000000 15 O 5.479403 4.980669 6.311420 6.424280 0.000000 16 H 4.041870 5.602394 5.924035 4.765124 3.795446 17 H 4.871804 2.449859 4.765735 5.927638 3.964619 18 S 5.335433 4.071590 5.667946 6.304917 1.408591 19 O 5.187893 3.714820 5.093817 6.050823 2.630058 16 17 18 19 16 H 0.000000 17 H 5.105016 0.000000 18 S 4.683593 3.237272 0.000000 19 O 5.516747 3.684354 1.407057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5207205 0.6609592 0.5713280 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18658 -1.11843 -1.09018 -1.01278 -0.99030 Alpha occ. eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60557 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54125 -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 -0.39696 -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 4.317292 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.984100 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.901479 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.428345 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849569 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834798 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.148144 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.194934 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.834479 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.110233 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.155993 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843950 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853629 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850885 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.582266 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843924 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.839112 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.855092 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.571776 Mulliken charges: 1 1 C -0.317292 2 C 0.015900 3 C 0.098521 4 C -0.428345 5 H 0.150431 6 H 0.165202 7 C -0.148144 8 C -0.194934 9 H 0.165521 10 C -0.110233 11 C -0.155993 12 H 0.156050 13 H 0.146371 14 H 0.149115 15 O -0.582266 16 H 0.156076 17 H 0.160888 18 S 1.144908 19 O -0.571776 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003986 2 C 0.015900 3 C 0.098521 4 C -0.101936 7 C 0.002287 8 C -0.038884 10 C 0.036138 11 C -0.006878 15 O -0.582266 18 S 1.144908 19 O -0.571776 APT charges: 1 1 C -0.317292 2 C 0.015900 3 C 0.098521 4 C -0.428345 5 H 0.150431 6 H 0.165202 7 C -0.148144 8 C -0.194934 9 H 0.165521 10 C -0.110233 11 C -0.155993 12 H 0.156050 13 H 0.146371 14 H 0.149115 15 O -0.582266 16 H 0.156076 17 H 0.160888 18 S 1.144908 19 O -0.571776 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003986 2 C 0.015900 3 C 0.098521 4 C -0.101936 7 C 0.002287 8 C -0.038884 10 C 0.036138 11 C -0.006878 15 O -0.582266 18 S 1.144908 19 O -0.571776 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.2630 Z= 1.4871 Tot= 1.5155 N-N= 3.286126442869D+02 E-N=-5.858655668586D+02 KE=-3.419244697989D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.541 17.855 120.052 34.988 10.026 44.916 This type of calculation cannot be archived. FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE WHO THINK THEY TALK SENSE -- ROBERT FROST Job cpu time: 0 days 1 hours 29 minutes 35.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 11:55:45 2017.