Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7268. 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 25-Jan-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015 _ex1_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=150,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=150,44=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=150,44=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=150,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.77871 0.1488 -0.7668 C -1.93609 1.17353 -0.49832 C -0.76285 0.99859 0.35229 C -0.48961 -0.33513 0.88065 C -1.42762 -1.40203 0.54129 C -2.51546 -1.17119 -0.23117 H -3.66183 0.27884 -1.38853 H -2.11035 2.17168 -0.90109 H -1.21446 -2.39394 0.93866 H -3.21937 -1.96657 -0.47659 C 0.12908 2.022 0.52455 C 0.6784 -0.6203 1.54627 S 2.06552 -0.27947 -0.28932 O 1.8173 -1.38221 -1.15849 O 1.76716 1.13231 -0.44938 H 1.24497 0.12988 2.08542 H 0.91013 -1.62673 1.8713 H 0.05746 2.94981 -0.03001 H 0.88656 2.04208 1.30047 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 150 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778710 0.148798 -0.766798 2 6 0 -1.936085 1.173527 -0.498315 3 6 0 -0.762852 0.998585 0.352286 4 6 0 -0.489609 -0.335125 0.880651 5 6 0 -1.427623 -1.402027 0.541285 6 6 0 -2.515464 -1.171191 -0.231173 7 1 0 -3.661826 0.278839 -1.388525 8 1 0 -2.110347 2.171684 -0.901087 9 1 0 -1.214461 -2.393938 0.938657 10 1 0 -3.219374 -1.966571 -0.476586 11 6 0 0.129077 2.022002 0.524551 12 6 0 0.678402 -0.620295 1.546266 13 16 0 2.065524 -0.279470 -0.289321 14 8 0 1.817299 -1.382210 -1.158493 15 8 0 1.767162 1.132313 -0.449384 16 1 0 1.244969 0.129883 2.085425 17 1 0 0.910129 -1.626726 1.871298 18 1 0 0.057463 2.949808 -0.030006 19 1 0 0.886558 2.042080 1.300468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353577 0.000000 3 C 2.457269 1.459658 0.000000 4 C 2.861512 2.503971 1.460347 0.000000 5 C 2.437535 2.823611 2.498115 1.460589 0.000000 6 C 1.448642 2.429969 2.849562 2.457488 1.354022 7 H 1.087818 2.138018 3.457240 3.948300 3.397225 8 H 2.134669 1.090371 2.182395 3.476417 3.913816 9 H 3.438162 3.913111 3.472318 2.183457 1.089601 10 H 2.180182 3.392273 3.938741 3.457647 2.136620 11 C 3.692113 2.455821 1.368428 2.462849 3.761325 12 C 4.230058 3.772751 2.474586 1.374269 2.460982 13 S 4.886512 4.262365 3.169352 2.810807 3.761930 14 O 4.860114 4.588629 3.822017 3.252125 3.663217 15 O 4.661867 3.703800 2.657354 3.002563 4.196541 16 H 4.932091 4.228949 2.791014 2.162516 3.445847 17 H 4.870274 4.642997 3.463888 2.146830 2.698983 18 H 4.053689 2.710852 2.150892 3.452444 4.633608 19 H 4.614357 3.457936 2.169904 2.778702 4.218254 6 7 8 9 10 6 C 0.000000 7 H 2.180871 0.000000 8 H 3.433325 2.495505 0.000000 9 H 2.134531 4.306868 5.003216 0.000000 10 H 1.090113 2.463587 4.305264 2.491030 0.000000 11 C 4.214404 4.590144 2.658922 4.634340 5.303123 12 C 3.696425 5.315921 4.643469 2.664194 4.593152 13 S 4.667333 5.858540 4.880606 4.091113 5.550813 14 O 4.435909 5.729992 5.303096 3.822722 5.116107 15 O 4.867713 5.575331 4.039728 4.821948 5.871062 16 H 4.604376 6.013913 4.934202 3.705880 5.557821 17 H 4.045069 5.929620 5.589035 2.443832 4.762441 18 H 4.862412 4.776271 2.462450 5.577788 5.925190 19 H 4.923900 5.570233 3.720898 4.921732 6.007153 11 12 13 14 15 11 C 0.000000 12 C 2.885722 0.000000 13 S 3.115925 2.325865 0.000000 14 O 4.155886 3.032049 1.425872 0.000000 15 O 2.103192 2.870479 1.451817 2.613078 0.000000 16 H 2.694746 1.083724 2.545643 3.624499 2.775393 17 H 3.966987 1.082703 2.796124 3.172125 3.705721 18 H 1.083276 3.951687 3.811534 4.810082 2.530264 19 H 1.084540 2.681788 3.050735 4.317236 2.159889 16 17 18 19 16 H 0.000000 17 H 1.801012 0.000000 18 H 3.719838 5.028584 0.000000 19 H 2.097883 3.713023 1.811499 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575233 0.8107565 0.6888501 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0615520428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824655161E-02 A.U. after 22 cycles NFock= 21 Conv=0.97D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.79D-06 Max=9.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01591 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74638 -0.71336 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56409 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47867 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39987 -0.37829 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03548 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22675 0.23312 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209030 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079309 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141818 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808479 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058312 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.846398 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856476 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838213 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857450 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101591 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.529580 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.808473 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.621905 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645449 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826674 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826405 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852583 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.848857 Mulliken charges: 1 1 C -0.209030 2 C -0.079309 3 C -0.141818 4 C 0.191521 5 C -0.243000 6 C -0.058312 7 H 0.153602 8 H 0.143524 9 H 0.161787 10 H 0.142550 11 C -0.101591 12 C -0.529580 13 S 1.191527 14 O -0.621905 15 O -0.645449 16 H 0.173326 17 H 0.173595 18 H 0.147417 19 H 0.151143 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055428 2 C 0.064215 3 C -0.141818 4 C 0.191521 5 C -0.081213 6 C 0.084239 11 C 0.196969 12 C -0.182659 13 S 1.191527 14 O -0.621905 15 O -0.645449 APT charges: 1 1 C -0.209030 2 C -0.079309 3 C -0.141818 4 C 0.191521 5 C -0.243000 6 C -0.058312 7 H 0.153602 8 H 0.143524 9 H 0.161787 10 H 0.142550 11 C -0.101591 12 C -0.529580 13 S 1.191527 14 O -0.621905 15 O -0.645449 16 H 0.173326 17 H 0.173595 18 H 0.147417 19 H 0.151143 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055428 2 C 0.064215 3 C -0.141818 4 C 0.191521 5 C -0.081213 6 C 0.084239 11 C 0.196969 12 C -0.182659 13 S 1.191527 14 O -0.621905 15 O -0.645449 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4344 Y= 1.3974 Z= 2.4961 Tot= 2.8934 N-N= 3.410615520428D+02 E-N=-6.107032172192D+02 KE=-3.438850294638D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.471 5.273 124.275 19.030 1.578 50.898 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000049 0.000001495 0.000000009 2 6 -0.000000891 -0.000000438 -0.000001749 3 6 0.000001679 0.000001700 0.000007568 4 6 -0.000001724 -0.000000905 -0.000004643 5 6 -0.000000769 -0.000000160 -0.000000674 6 6 0.000001299 -0.000001237 -0.000000556 7 1 0.000000193 -0.000000128 -0.000000199 8 1 -0.000000025 0.000000190 0.000000227 9 1 -0.000001022 0.000000275 0.000001869 10 1 -0.000000302 0.000000106 0.000000230 11 6 -0.000014315 0.000006832 0.000010193 12 6 -0.000002492 -0.000001773 0.000007674 13 16 0.000007133 0.000005370 -0.000012636 14 8 0.000000187 -0.000000743 -0.000001223 15 8 0.000005684 -0.000006346 0.000002786 16 1 -0.000000695 0.000001364 0.000001765 17 1 0.000000101 -0.000002432 -0.000000468 18 1 0.000004856 -0.000004069 -0.000007418 19 1 0.000001055 0.000000899 -0.000002754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014315 RMS 0.000004117 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 0.2657 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820003 0.157926 -0.745758 2 6 0 -1.974900 1.182557 -0.477592 3 6 0 -0.802657 1.003951 0.369908 4 6 0 -0.531027 -0.325642 0.897292 5 6 0 -1.468452 -1.391674 0.562144 6 6 0 -2.557455 -1.160611 -0.210913 7 1 0 -3.703420 0.290069 -1.366496 8 1 0 -2.149198 2.180796 -0.879979 9 1 0 -1.255988 -2.383608 0.959621 10 1 0 -3.261095 -1.956611 -0.455311 11 6 0 0.104497 2.022403 0.532821 12 6 0 0.648422 -0.611388 1.552471 13 16 0 2.019386 -0.269441 -0.262521 14 8 0 1.773961 -1.370269 -1.137556 15 8 0 1.709797 1.146789 -0.421711 16 1 0 1.201834 0.136996 2.108414 17 1 0 0.876736 -1.618613 1.878229 18 1 0 0.039183 2.945490 -0.031095 19 1 0 0.842492 2.051480 1.328097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354983 0.000000 3 C 2.455637 1.457501 0.000000 4 C 2.858822 2.499948 1.455931 0.000000 5 C 2.436916 2.822093 2.493844 1.458600 0.000000 6 C 1.446904 2.429181 2.846400 2.455952 1.355336 7 H 1.087751 2.138800 3.455308 3.945619 3.397499 8 H 2.135414 1.090310 2.181824 3.472664 3.912247 9 H 3.437129 3.911514 3.468259 2.182813 1.089523 10 H 2.179493 3.392516 3.935712 3.455845 2.137274 11 C 3.696449 2.459709 1.373577 2.459685 3.759116 12 C 4.231273 3.771102 2.472530 1.379134 2.463889 13 S 4.882197 4.255452 3.159971 2.802308 3.755595 14 O 4.857303 4.583278 3.814227 3.247279 3.660967 15 O 4.647789 3.685295 2.638085 2.988163 4.184858 16 H 4.931725 4.227560 2.791415 2.164176 3.443575 17 H 4.869013 4.639857 3.460236 2.148444 2.698794 18 H 4.056624 2.713637 2.153851 3.447804 4.629891 19 H 4.615224 3.457346 2.173008 2.779004 4.216926 6 7 8 9 10 6 C 0.000000 7 H 2.180156 0.000000 8 H 3.432101 2.495426 0.000000 9 H 2.135343 4.306889 5.001573 0.000000 10 H 1.090164 2.464443 4.305205 2.490946 0.000000 11 C 4.215531 4.594411 2.664626 4.630984 5.304354 12 C 3.699840 5.317097 4.641097 2.668147 4.596209 13 S 4.663080 5.855111 4.874629 4.085512 5.546818 14 O 4.434387 5.728075 5.297885 3.821727 5.114787 15 O 4.855715 5.561431 4.021321 4.813279 5.860204 16 H 4.603837 6.013314 4.933257 3.703249 5.556403 17 H 4.045733 5.928671 5.585651 2.444907 4.762489 18 H 4.861577 4.779292 2.468678 5.572995 5.924727 19 H 4.923995 5.570343 3.720556 4.920305 6.007060 11 12 13 14 15 11 C 0.000000 12 C 2.876178 0.000000 13 S 3.090618 2.300145 0.000000 14 O 4.133702 3.013135 1.427494 0.000000 15 O 2.062722 2.848701 1.458387 2.617657 0.000000 16 H 2.690986 1.084166 2.540652 3.624292 2.771144 17 H 3.957711 1.082935 2.776458 3.156207 3.692040 18 H 1.083678 3.940842 3.782928 4.781159 2.485731 19 H 1.085333 2.679343 3.049889 4.319195 2.152327 16 17 18 19 16 H 0.000000 17 H 1.800232 0.000000 18 H 3.717109 5.017774 0.000000 19 H 2.098397 3.711253 1.814377 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663363 0.8141208 0.6909536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4273047553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.078138 0.017442 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557802915074E-02 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.95D-09 Max=4.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025973 -0.000188540 0.000126045 2 6 0.000406393 0.000042922 0.000196787 3 6 -0.000156987 -0.000770000 -0.000277806 4 6 -0.000352416 0.000146018 -0.000566975 5 6 0.000199800 0.000172115 0.000188846 6 6 -0.000145974 0.000234149 -0.000062037 7 1 0.000003473 0.000014279 0.000013583 8 1 0.000022945 -0.000003562 0.000007421 9 1 0.000000948 0.000008504 0.000006869 10 1 0.000001297 0.000005649 0.000007854 11 6 0.002388198 -0.000861169 -0.001268866 12 6 0.001593486 0.000011318 -0.001407325 13 16 -0.001192000 -0.000220450 0.001925213 14 8 -0.000260545 0.000300216 0.000123187 15 8 -0.002401117 0.001266727 0.001137828 16 1 -0.000097651 -0.000087762 0.000044963 17 1 0.000040642 -0.000010954 -0.000073156 18 1 0.000161699 -0.000124076 -0.000126488 19 1 -0.000186217 0.000064616 0.000004056 ------------------------------------------------------------------- Cartesian Forces: Max 0.002401117 RMS 0.000704838 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 = 0.000003049 at pt 43 Maximum DWI gradient std dev = 0.072242643 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 0.26563 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.819958 0.157304 -0.744780 2 6 0 -1.972416 1.182360 -0.476329 3 6 0 -0.801848 0.999545 0.367767 4 6 0 -0.531855 -0.325066 0.893753 5 6 0 -1.467711 -1.390390 0.563192 6 6 0 -2.558108 -1.159253 -0.210966 7 1 0 -3.703251 0.291730 -1.365082 8 1 0 -2.146951 2.180504 -0.878634 9 1 0 -1.255814 -2.382452 0.960391 10 1 0 -3.260944 -1.956289 -0.454531 11 6 0 0.122469 2.013271 0.521058 12 6 0 0.660115 -0.611198 1.539086 13 16 0 2.015305 -0.269260 -0.256146 14 8 0 1.772227 -1.368362 -1.136835 15 8 0 1.694162 1.153399 -0.413804 16 1 0 1.198064 0.134753 2.113663 17 1 0 0.882903 -1.619049 1.867592 18 1 0 0.060034 2.932692 -0.049919 19 1 0 0.837454 2.053544 1.337381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356883 0.000000 3 C 2.453549 1.454699 0.000000 4 C 2.855326 2.494929 1.450570 0.000000 5 C 2.436128 2.820350 2.488646 1.456026 0.000000 6 C 1.444591 2.428291 2.842497 2.453970 1.357096 7 H 1.087682 2.139835 3.452812 3.942147 3.397853 8 H 2.136397 1.090231 2.181165 3.468108 3.910437 9 H 3.435770 3.909676 3.463408 2.182062 1.089428 10 H 2.178529 3.392918 3.931957 3.453503 2.138150 11 C 3.702004 2.464495 1.380398 2.456596 3.757042 12 C 4.232912 3.769478 2.470590 1.385322 2.467216 13 S 4.878574 4.249423 3.152060 2.795247 3.749620 14 O 4.854845 4.578734 3.807450 3.243539 3.658931 15 O 4.634547 3.667225 2.620036 2.975015 4.174066 16 H 4.931096 4.225811 2.792072 2.166157 3.440404 17 H 4.867350 4.636238 3.456139 2.150417 2.697987 18 H 4.059552 2.715942 2.157396 3.442941 4.625900 19 H 4.616036 3.455991 2.176781 2.780216 4.215903 6 7 8 9 10 6 C 0.000000 7 H 2.179148 0.000000 8 H 3.430569 2.495229 0.000000 9 H 2.136414 4.306858 4.999671 0.000000 10 H 1.090216 2.465426 4.305101 2.490817 0.000000 11 C 4.217376 4.599713 2.671586 4.627641 5.306286 12 C 3.704052 5.318687 4.638813 2.672641 4.599835 13 S 4.659424 5.852037 4.869621 4.079922 5.542944 14 O 4.433144 5.726157 5.293493 3.820441 5.113122 15 O 4.844718 5.547925 4.003143 4.805518 5.850204 16 H 4.602953 6.012420 4.932349 3.699712 5.554353 17 H 4.046279 5.927400 5.581969 2.445385 4.762086 18 H 4.860516 4.781908 2.474538 5.568028 5.924081 19 H 4.924356 5.570036 3.719343 4.919548 6.007211 11 12 13 14 15 11 C 0.000000 12 C 2.865883 0.000000 13 S 3.065424 2.275152 0.000000 14 O 4.111661 2.995103 1.429239 0.000000 15 O 2.020784 2.827867 1.466951 2.624527 0.000000 16 H 2.687402 1.084422 2.539115 3.626948 2.769810 17 H 3.947805 1.083197 2.759443 3.143297 3.680948 18 H 1.084088 3.929910 3.757407 4.755214 2.443087 19 H 1.085914 2.678242 3.053208 4.324926 2.147292 16 17 18 19 16 H 0.000000 17 H 1.798805 0.000000 18 H 3.715463 5.007226 0.000000 19 H 2.101051 3.710947 1.817109 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6745831 0.8172273 0.6928466 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7604373178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= 0.000220 -0.000119 -0.000110 Rot= 1.000000 0.000022 -0.000001 0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.619932221082E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.09D-05 Max=9.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.29D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.77D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043778 -0.000356850 0.000290334 2 6 0.000830948 0.000042145 0.000466268 3 6 -0.000142339 -0.001569536 -0.000672269 4 6 -0.000604470 0.000239204 -0.001192949 5 6 0.000356102 0.000407095 0.000397047 6 6 -0.000291479 0.000483269 -0.000110679 7 1 0.000005804 0.000036164 0.000029416 8 1 0.000051612 -0.000007623 0.000027279 9 1 0.000005491 0.000023737 0.000013886 10 1 0.000006862 0.000008677 0.000014705 11 6 0.005633339 -0.002412670 -0.003243400 12 6 0.003628419 0.000086469 -0.003602511 13 16 -0.002916275 -0.000321439 0.004727253 14 8 -0.000642012 0.000668248 0.000278657 15 8 -0.005957666 0.002988192 0.002948610 16 1 -0.000170244 -0.000135079 0.000108985 17 1 0.000120746 -0.000008440 -0.000212968 18 1 0.000434901 -0.000273051 -0.000373011 19 1 -0.000305961 0.000101484 0.000105346 ------------------------------------------------------------------- Cartesian Forces: Max 0.005957666 RMS 0.001709437 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 = 0.000004372 at pt 68 Maximum DWI gradient std dev = 0.039908088 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 0.53120 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820024 0.156375 -0.743813 2 6 0 -1.969984 1.182273 -0.474804 3 6 0 -0.801627 0.994829 0.365615 4 6 0 -0.533289 -0.324361 0.890044 5 6 0 -1.466871 -1.389016 0.564357 6 6 0 -2.558907 -1.157794 -0.211202 7 1 0 -3.702962 0.293243 -1.363985 8 1 0 -2.144895 2.180158 -0.877343 9 1 0 -1.255514 -2.381333 0.960924 10 1 0 -3.260611 -1.956126 -0.454013 11 6 0 0.141082 2.004215 0.509359 12 6 0 0.671911 -0.610800 1.526144 13 16 0 2.011566 -0.269489 -0.250015 14 8 0 1.770540 -1.366867 -1.136237 15 8 0 1.678668 1.161035 -0.405955 16 1 0 1.193103 0.132262 2.120025 17 1 0 0.887908 -1.619173 1.858507 18 1 0 0.078765 2.921095 -0.066659 19 1 0 0.830723 2.056909 1.347304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359191 0.000000 3 C 2.451074 1.451379 0.000000 4 C 2.851272 2.489348 1.444747 0.000000 5 C 2.435275 2.818601 2.482894 1.452975 0.000000 6 C 1.441838 2.427392 2.838052 2.451628 1.359227 7 H 1.087624 2.141081 3.449853 3.938135 3.398323 8 H 2.137598 1.090140 2.180441 3.463170 3.908609 9 H 3.434207 3.907822 3.458160 2.181230 1.089325 10 H 2.177328 3.393478 3.927661 3.450714 2.139204 11 C 3.708517 2.469973 1.388604 2.453969 3.755337 12 C 4.234958 3.768092 2.469045 1.392543 2.470838 13 S 4.875393 4.243923 3.145084 2.789092 3.743803 14 O 4.852580 4.574618 3.801211 3.240411 3.656957 15 O 4.621874 3.649363 2.602846 2.962899 4.163974 16 H 4.930247 4.223835 2.793013 2.168360 3.436546 17 H 4.865532 4.632493 3.451993 2.152733 2.696809 18 H 4.062658 2.717988 2.161585 3.438441 4.622145 19 H 4.616574 3.453843 2.180893 2.782097 4.215014 6 7 8 9 10 6 C 0.000000 7 H 2.177907 0.000000 8 H 3.428859 2.494962 0.000000 9 H 2.137699 4.306804 4.997742 0.000000 10 H 1.090265 2.466451 4.304982 2.490635 0.000000 11 C 4.219887 4.605813 2.679476 4.624653 5.308850 12 C 3.708875 5.320681 4.636873 2.677541 4.603873 13 S 4.656159 5.849224 4.865232 4.074318 5.539152 14 O 4.432100 5.724251 5.289522 3.818930 5.111275 15 O 4.834453 5.534692 3.985028 4.798557 5.840845 16 H 4.601787 6.011297 4.931564 3.695591 5.551810 17 H 4.046863 5.926033 5.578323 2.445567 4.761459 18 H 4.859583 4.784362 2.480094 5.563449 5.923576 19 H 4.924718 5.569193 3.717332 4.919315 6.007346 11 12 13 14 15 11 C 0.000000 12 C 2.855509 0.000000 13 S 3.040573 2.250757 0.000000 14 O 4.089903 2.977733 1.430986 0.000000 15 O 1.978110 2.808197 1.477004 2.632877 0.000000 16 H 2.684250 1.084655 2.539365 3.630986 2.770329 17 H 3.937879 1.083483 2.744106 3.132282 3.671873 18 H 1.084596 3.919582 3.734858 4.732094 2.402627 19 H 1.086524 2.678409 3.059076 4.332836 2.143716 16 17 18 19 16 H 0.000000 17 H 1.796958 0.000000 18 H 3.714959 4.997500 0.000000 19 H 2.105394 3.711897 1.819766 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823005 0.8201556 0.6945774 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0678619617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= 0.000158 -0.000095 -0.000061 Rot= 1.000000 0.000016 0.000008 0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.745577030403E-02 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.75D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=7.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.55D-09 Max=7.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095359 -0.000662501 0.000508937 2 6 0.001367228 0.000057473 0.000913268 3 6 -0.000246447 -0.002673107 -0.001193591 4 6 -0.001078008 0.000369702 -0.002066301 5 6 0.000573631 0.000757582 0.000705752 6 6 -0.000527858 0.000839421 -0.000223630 7 1 0.000014068 0.000062092 0.000040127 8 1 0.000086964 -0.000015568 0.000053271 9 1 0.000013654 0.000044991 0.000019652 10 1 0.000019305 0.000008015 0.000017419 11 6 0.010191982 -0.004562014 -0.005953290 12 6 0.006353058 0.000261522 -0.006483616 13 16 -0.004935215 -0.000770569 0.008324570 14 8 -0.001152907 0.000963480 0.000418182 15 8 -0.010759974 0.005789480 0.005423045 16 1 -0.000291961 -0.000189264 0.000242085 17 1 0.000196132 -0.000002060 -0.000363085 18 1 0.000757976 -0.000467428 -0.000660404 19 1 -0.000486267 0.000188754 0.000277608 ------------------------------------------------------------------- Cartesian Forces: Max 0.010759974 RMS 0.003077872 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004735 at pt 68 Maximum DWI gradient std dev = 0.017466317 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 0.79682 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820185 0.155174 -0.742856 2 6 0 -1.967591 1.182308 -0.473053 3 6 0 -0.801921 0.989931 0.363418 4 6 0 -0.535225 -0.323659 0.886228 5 6 0 -1.465941 -1.387584 0.565636 6 6 0 -2.559852 -1.156252 -0.211597 7 1 0 -3.702556 0.294631 -1.363187 8 1 0 -2.143008 2.179781 -0.876118 9 1 0 -1.255172 -2.380274 0.961292 10 1 0 -3.260135 -1.956093 -0.453708 11 6 0 0.160221 1.995259 0.497722 12 6 0 0.683699 -0.610271 1.513698 13 16 0 2.008154 -0.270075 -0.244125 14 8 0 1.768887 -1.365697 -1.135732 15 8 0 1.663304 1.169564 -0.398151 16 1 0 1.187268 0.129535 2.127035 17 1 0 0.892043 -1.619108 1.850603 18 1 0 0.095682 2.910576 -0.081668 19 1 0 0.822577 2.061382 1.357337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361879 0.000000 3 C 2.448275 1.447577 0.000000 4 C 2.846794 2.483395 1.438741 0.000000 5 C 2.434385 2.816891 2.476770 1.449464 0.000000 6 C 1.438696 2.426519 2.833207 2.448988 1.361707 7 H 1.087583 2.142525 3.446489 3.933718 3.398920 8 H 2.139009 1.090039 2.179612 3.458040 3.906810 9 H 3.432475 3.906006 3.452705 2.180281 1.089220 10 H 2.175916 3.394202 3.922954 3.447522 2.140421 11 C 3.715881 2.476061 1.398013 2.451930 3.754017 12 C 4.237351 3.766943 2.467966 1.400586 2.474669 13 S 4.872621 4.238912 3.138989 2.783765 3.738165 14 O 4.850462 4.570858 3.795457 3.237761 3.655030 15 O 4.609716 3.631690 2.586425 2.951758 4.154523 16 H 4.929159 4.221602 2.794190 2.170707 3.432074 17 H 4.863614 4.628695 3.447944 2.155296 2.695335 18 H 4.065919 2.719777 2.166258 3.434406 4.618642 19 H 4.616726 3.450817 2.185149 2.784599 4.214199 6 7 8 9 10 6 C 0.000000 7 H 2.176464 0.000000 8 H 3.427019 2.494637 0.000000 9 H 2.139179 4.306741 4.995841 0.000000 10 H 1.090303 2.467519 4.304864 2.490389 0.000000 11 C 4.223026 4.612609 2.688187 4.622069 5.311990 12 C 3.714210 5.323021 4.635287 2.682775 4.608227 13 S 4.653283 5.846658 4.861415 4.068817 5.535473 14 O 4.431238 5.722334 5.285899 3.817304 5.109284 15 O 4.824859 5.521708 3.966989 4.792383 5.832073 16 H 4.600364 6.009932 4.930840 3.691017 5.548827 17 H 4.047527 5.924625 5.574773 2.445563 4.760671 18 H 4.858789 4.786656 2.485347 5.559287 5.923208 19 H 4.924992 5.567718 3.714436 4.919573 6.007373 11 12 13 14 15 11 C 0.000000 12 C 2.845175 0.000000 13 S 3.016112 2.227074 0.000000 14 O 4.068415 2.961044 1.432690 0.000000 15 O 1.934843 2.789732 1.488357 2.642484 0.000000 16 H 2.681494 1.084931 2.540854 3.635883 2.772153 17 H 3.928040 1.083819 2.730106 3.122702 3.664482 18 H 1.085202 3.909901 3.714900 4.711388 2.364048 19 H 1.087210 2.679826 3.066915 4.342323 2.141004 16 17 18 19 16 H 0.000000 17 H 1.794805 0.000000 18 H 3.715389 4.988577 0.000000 19 H 2.111272 3.714047 1.822153 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6894998 0.8229150 0.6961530 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3525943462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= 0.000107 -0.000074 -0.000029 Rot= 1.000000 0.000013 0.000016 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.953645082933E-02 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.28D-06 Max=8.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.70D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.26D-08 Max=5.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.68D-09 Max=9.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000188056 -0.001133286 0.000783636 2 6 0.002005455 0.000125821 0.001541498 3 6 -0.000518499 -0.004025494 -0.001885487 4 6 -0.001797677 0.000460274 -0.003160148 5 6 0.000862855 0.001198839 0.001129302 6 6 -0.000876681 0.001310537 -0.000408874 7 1 0.000029077 0.000090940 0.000043466 8 1 0.000126785 -0.000026879 0.000080871 9 1 0.000024025 0.000068173 0.000020947 10 1 0.000039102 0.000002999 0.000014813 11 6 0.016015686 -0.007218425 -0.009322132 12 6 0.009669485 0.000503233 -0.009860887 13 16 -0.007081544 -0.001725614 0.012573100 14 8 -0.001782297 0.001164982 0.000537971 15 8 -0.016667946 0.009795200 0.008449119 16 1 -0.000463781 -0.000261750 0.000428444 17 1 0.000262572 0.000007453 -0.000512660 18 1 0.001089878 -0.000676057 -0.000948980 19 1 -0.000748441 0.000339054 0.000496002 ------------------------------------------------------------------- Cartesian Forces: Max 0.016667946 RMS 0.004775503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003867 at pt 69 Maximum DWI gradient std dev = 0.009347546 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 1.06246 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820422 0.153763 -0.741896 2 6 0 -1.965235 1.182463 -0.471126 3 6 0 -0.802576 0.985031 0.361117 4 6 0 -0.537480 -0.323102 0.882375 5 6 0 -1.464942 -1.386128 0.567012 6 6 0 -2.560926 -1.154650 -0.212105 7 1 0 -3.702050 0.295929 -1.362643 8 1 0 -2.141252 2.179391 -0.874981 9 1 0 -1.254832 -2.379303 0.961528 10 1 0 -3.259549 -1.956162 -0.453568 11 6 0 0.179760 1.986352 0.486126 12 6 0 0.695371 -0.609671 1.501711 13 16 0 2.005022 -0.270956 -0.238420 14 8 0 1.767249 -1.364770 -1.135294 15 8 0 1.648033 1.178863 -0.390395 16 1 0 1.180899 0.126584 2.134238 17 1 0 0.895600 -1.618958 1.843496 18 1 0 0.111023 2.901013 -0.095153 19 1 0 0.813277 2.066733 1.367010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364875 0.000000 3 C 2.445271 1.443394 0.000000 4 C 2.842090 2.477332 1.432898 0.000000 5 C 2.433481 2.815259 2.470530 1.445567 0.000000 6 C 1.435256 2.425703 2.828182 2.446159 1.364473 7 H 1.087569 2.144125 3.442843 3.929097 3.399638 8 H 2.140597 1.089929 2.178643 3.452948 3.905082 9 H 3.430619 3.904273 3.447285 2.179179 1.089121 10 H 2.174339 3.395074 3.918042 3.444022 2.141760 11 C 3.723911 2.482655 1.408281 2.450515 3.753027 12 C 4.239977 3.765987 2.467361 1.409121 2.478609 13 S 4.870194 4.234327 3.133617 2.779068 3.732691 14 O 4.848445 4.567379 3.790093 3.235403 3.653130 15 O 4.597986 3.614172 2.570569 2.941481 4.145651 16 H 4.927825 4.219119 2.795543 2.173064 3.427093 17 H 4.861647 4.624912 3.444127 2.157943 2.693656 18 H 4.069279 2.721327 2.171136 3.430894 4.615377 19 H 4.616352 3.446854 2.189264 2.787602 4.213374 6 7 8 9 10 6 C 0.000000 7 H 2.174874 0.000000 8 H 3.425107 2.494261 0.000000 9 H 2.140811 4.306682 4.994016 0.000000 10 H 1.090322 2.468631 4.304763 2.490068 0.000000 11 C 4.226675 4.619949 2.697586 4.619849 5.315571 12 C 3.719898 5.325594 4.634000 2.688249 4.612759 13 S 4.650752 5.844306 4.858086 4.063453 5.531900 14 O 4.430522 5.720388 5.282539 3.815614 5.107170 15 O 4.815850 5.508923 3.948995 4.786947 5.823808 16 H 4.598711 6.008332 4.930122 3.686123 5.545462 17 H 4.048290 5.923218 5.571359 2.445475 4.759777 18 H 4.858126 4.788792 2.490303 5.555526 5.922953 19 H 4.925053 5.565512 3.710586 4.920236 6.007171 11 12 13 14 15 11 C 0.000000 12 C 2.834891 0.000000 13 S 2.991987 2.204080 0.000000 14 O 4.047115 2.944977 1.434346 0.000000 15 O 1.891072 2.772451 1.500837 2.653140 0.000000 16 H 2.679047 1.085310 2.542975 3.641123 2.774758 17 H 3.918309 1.084237 2.717039 3.114093 3.658447 18 H 1.085916 3.900812 3.697180 4.692747 2.327094 19 H 1.088008 2.682384 3.076109 4.352791 2.138598 16 17 18 19 16 H 0.000000 17 H 1.792440 0.000000 18 H 3.716487 4.980367 0.000000 19 H 2.118482 3.717275 1.824035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962315 0.8255341 0.6975919 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6195727196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= 0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 0.000020 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125809455780E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.52D-07 Max=7.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.90D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.93D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.97D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000313574 -0.001712533 0.001099523 2 6 0.002680395 0.000264061 0.002287595 3 6 -0.000876728 -0.005391063 -0.002755156 4 6 -0.002619239 0.000382173 -0.004341737 5 6 0.001193342 0.001665567 0.001633731 6 6 -0.001315737 0.001843493 -0.000634865 7 1 0.000049860 0.000121183 0.000039526 8 1 0.000166828 -0.000038765 0.000106303 9 1 0.000032037 0.000088208 0.000018333 10 1 0.000063684 -0.000006054 0.000007863 11 6 0.022563909 -0.010177930 -0.013060013 12 6 0.013198560 0.000756199 -0.013389730 13 16 -0.009166121 -0.003102499 0.017135350 14 8 -0.002490186 0.001309190 0.000653586 15 8 -0.023170097 0.014671654 0.011747940 16 1 -0.000655096 -0.000349582 0.000620090 17 1 0.000327978 0.000014841 -0.000663752 18 1 0.001396945 -0.000871931 -0.001208494 19 1 -0.001066757 0.000533788 0.000703908 ------------------------------------------------------------------- Cartesian Forces: Max 0.023170097 RMS 0.006653226 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001586 at pt 71 Maximum DWI gradient std dev = 0.005956239 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 1.32811 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820711 0.152223 -0.740923 2 6 0 -1.962932 1.182727 -0.469077 3 6 0 -0.803388 0.980316 0.358656 4 6 0 -0.539836 -0.322816 0.878558 5 6 0 -1.463913 -1.384684 0.568461 6 6 0 -2.562104 -1.153023 -0.212674 7 1 0 -3.701463 0.297174 -1.362295 8 1 0 -2.139593 2.179011 -0.873925 9 1 0 -1.254538 -2.378436 0.961670 10 1 0 -3.258883 -1.956309 -0.453542 11 6 0 0.199564 1.977392 0.474524 12 6 0 0.706829 -0.609047 1.490084 13 16 0 2.002099 -0.272061 -0.232824 14 8 0 1.765602 -1.363988 -1.134891 15 8 0 1.632803 1.188791 -0.382677 16 1 0 1.174347 0.123436 2.141193 17 1 0 0.898893 -1.618809 1.836780 18 1 0 0.125093 2.892209 -0.107379 19 1 0 0.803132 2.072689 1.375889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368073 0.000000 3 C 2.442212 1.438977 0.000000 4 C 2.837388 2.471433 1.427554 0.000000 5 C 2.432585 2.813735 2.464455 1.441403 0.000000 6 C 1.431639 2.424969 2.823231 2.443276 1.367429 7 H 1.087584 2.145817 3.439069 3.924499 3.400455 8 H 2.142307 1.089813 2.177514 3.448124 3.903453 9 H 3.428695 3.902657 3.442147 2.177907 1.089033 10 H 2.172669 3.396068 3.913168 3.440350 2.143166 11 C 3.732374 2.489632 1.418979 2.449677 3.752271 12 C 4.242695 3.765154 2.467177 1.417768 2.482564 13 S 4.868026 4.230094 3.128746 2.774740 3.727362 14 O 4.846480 4.564102 3.784990 3.233118 3.651247 15 O 4.586567 3.596778 2.555007 2.931898 4.137280 16 H 4.926246 4.216411 2.796983 2.175273 3.421744 17 H 4.859687 4.621214 3.440649 2.160492 2.691895 18 H 4.072672 2.722683 2.175914 3.427913 4.612322 19 H 4.615336 3.441954 2.192932 2.790941 4.212466 6 7 8 9 10 6 C 0.000000 7 H 2.173209 0.000000 8 H 3.423188 2.493843 0.000000 9 H 2.142533 4.306639 4.992299 0.000000 10 H 1.090315 2.469796 4.304695 2.489662 0.000000 11 C 4.230668 4.627640 2.707512 4.617896 5.319415 12 C 3.725750 5.328259 4.632917 2.693867 4.617323 13 S 4.648489 5.842119 4.855139 4.058241 5.528412 14 O 4.429901 5.718389 5.279345 3.813911 5.104951 15 O 4.807311 5.496274 3.931009 4.782166 5.815949 16 H 4.596858 6.006508 4.929353 3.681049 5.541797 17 H 4.049163 5.921853 5.568102 2.445427 4.758843 18 H 4.857573 4.790778 2.495005 5.552112 5.922774 19 H 4.924791 5.562507 3.705753 4.921189 6.006631 11 12 13 14 15 11 C 0.000000 12 C 2.824597 0.000000 13 S 2.968082 2.181673 0.000000 14 O 4.025855 2.929407 1.435953 0.000000 15 O 1.846851 2.756244 1.514240 2.664609 0.000000 16 H 2.676778 1.085840 2.545103 3.646195 2.777604 17 H 3.908640 1.084761 2.704452 3.105953 3.653386 18 H 1.086759 3.892185 3.681235 4.675710 2.291422 19 H 1.088961 2.685894 3.085990 4.363612 2.135927 16 17 18 19 16 H 0.000000 17 H 1.789961 0.000000 18 H 3.717945 4.972706 0.000000 19 H 2.126753 3.721391 1.825222 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7025930 0.8280528 0.6989220 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8754844116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= 0.000041 -0.000048 -0.000010 Rot= 1.000000 0.000008 0.000023 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166216113470E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=9.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.62D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.23D-07 Max=5.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.04D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000447737 -0.002271780 0.001427390 2 6 0.003283483 0.000458422 0.003034413 3 6 -0.001124689 -0.006451967 -0.003753091 4 6 -0.003276947 0.000037346 -0.005416584 5 6 0.001493081 0.002066365 0.002143819 6 6 -0.001779794 0.002340542 -0.000836912 7 1 0.000073600 0.000151040 0.000031074 8 1 0.000201922 -0.000047512 0.000127156 9 1 0.000032644 0.000100423 0.000014273 10 1 0.000088294 -0.000017605 -0.000000879 11 6 0.028932929 -0.013166159 -0.016730376 12 6 0.016405504 0.000962673 -0.016676508 13 16 -0.011026792 -0.004632171 0.021581657 14 8 -0.003216877 0.001462524 0.000782603 15 8 -0.029480231 0.019736472 0.014913970 16 1 -0.000821176 -0.000442985 0.000757731 17 1 0.000402958 0.000015555 -0.000821160 18 1 0.001647354 -0.001034076 -0.001413185 19 1 -0.001387526 0.000732894 0.000834610 ------------------------------------------------------------------- Cartesian Forces: Max 0.029480231 RMS 0.008478994 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003281 at pt 27 Maximum DWI gradient std dev = 0.004628723 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 1.59378 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821031 0.150638 -0.739924 2 6 0 -1.960702 1.183083 -0.466954 3 6 0 -0.804156 0.975927 0.355992 4 6 0 -0.542088 -0.322886 0.874824 5 6 0 -1.462897 -1.383289 0.569956 6 6 0 -2.563357 -1.151408 -0.213249 7 1 0 -3.700812 0.298406 -1.362081 8 1 0 -2.138010 2.178660 -0.872930 9 1 0 -1.254334 -2.377681 0.961762 10 1 0 -3.258170 -1.956512 -0.453585 11 6 0 0.219503 1.968271 0.462868 12 6 0 0.718009 -0.608436 1.478687 13 16 0 1.999309 -0.273319 -0.227254 14 8 0 1.763920 -1.363259 -1.134492 15 8 0 1.617570 1.199205 -0.374983 16 1 0 1.167916 0.120122 2.147534 17 1 0 0.902201 -1.618724 1.830092 18 1 0 0.138164 2.883971 -0.118611 19 1 0 0.792466 2.078980 1.383624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371357 0.000000 3 C 2.439245 1.434487 0.000000 4 C 2.832882 2.465923 1.422948 0.000000 5 C 2.431717 2.812340 2.458784 1.437111 0.000000 6 C 1.427973 2.424336 2.818577 2.440467 1.370471 7 H 1.087625 2.147531 3.435320 3.920113 3.401342 8 H 2.144080 1.089692 2.176231 3.443740 3.901945 9 H 3.426759 3.901183 3.437485 2.176473 1.088957 10 H 2.170982 3.397154 3.908555 3.436642 2.144581 11 C 3.741035 2.496874 1.429701 2.449312 3.751652 12 C 4.245378 3.764379 2.467314 1.426196 2.486471 13 S 4.866030 4.226138 3.124132 2.770511 3.722156 14 O 4.844517 4.560951 3.779993 3.230696 3.649368 15 O 4.575353 3.579490 2.539475 2.922825 4.129342 16 H 4.924433 4.213512 2.798409 2.177191 3.416163 17 H 4.857785 4.617656 3.437562 2.162799 2.690178 18 H 4.076024 2.723895 2.180332 3.425433 4.609450 19 H 4.613601 3.436161 2.195895 2.794436 4.211416 6 7 8 9 10 6 C 0.000000 7 H 2.171538 0.000000 8 H 3.421323 2.493386 0.000000 9 H 2.144280 4.306616 4.990713 0.000000 10 H 1.090284 2.471022 4.304678 2.489166 0.000000 11 C 4.234836 4.635489 2.717809 4.616101 5.323346 12 C 3.731599 5.330882 4.631938 2.699552 4.621795 13 S 4.646413 5.840041 4.852474 4.053183 5.524984 14 O 4.429322 5.716312 5.276236 3.812242 5.102644 15 O 4.799134 5.483702 3.913012 4.777954 5.808405 16 H 4.594832 6.004473 4.928481 3.675918 5.537912 17 H 4.050150 5.920564 5.565009 2.445538 4.757937 18 H 4.857103 4.792609 2.499486 5.548986 5.922632 19 H 4.924120 5.558677 3.699954 4.922315 6.005679 11 12 13 14 15 11 C 0.000000 12 C 2.814217 0.000000 13 S 2.944266 2.159692 0.000000 14 O 4.004481 2.914171 1.437518 0.000000 15 O 1.802234 2.740962 1.528357 2.676657 0.000000 16 H 2.674555 1.086539 2.546689 3.650662 2.780234 17 H 3.898962 1.085400 2.691920 3.097834 3.648949 18 H 1.087769 3.883875 3.666625 4.659835 2.256724 19 H 1.090108 2.690128 3.095918 4.374202 2.132487 16 17 18 19 16 H 0.000000 17 H 1.787444 0.000000 18 H 3.719498 4.965426 0.000000 19 H 2.135802 3.726176 1.825605 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087020 0.8305124 0.7001727 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1272213682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= 0.000026 -0.000042 -0.000022 Rot= 1.000000 0.000007 0.000023 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215611450987E-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=6.82D-06 Max=5.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.54D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000563274 -0.002677308 0.001737017 2 6 0.003718145 0.000674620 0.003662704 3 6 -0.001074135 -0.006998748 -0.004787529 4 6 -0.003543051 -0.000569249 -0.006237216 5 6 0.001688029 0.002322151 0.002579007 6 6 -0.002192998 0.002709779 -0.000950613 7 1 0.000096595 0.000178865 0.000022453 8 1 0.000227810 -0.000050140 0.000143236 9 1 0.000022593 0.000102434 0.000012122 10 1 0.000107788 -0.000029291 -0.000008249 11 6 0.034203499 -0.015882032 -0.019893463 12 6 0.018849797 0.001077693 -0.019413584 13 16 -0.012572255 -0.006008642 0.025540048 14 8 -0.003904031 0.001693693 0.000940183 15 8 -0.034797530 0.024234192 0.017540037 16 1 -0.000924314 -0.000529982 0.000801447 17 1 0.000493426 0.000007034 -0.000984819 18 1 0.001816387 -0.001149118 -0.001547857 19 1 -0.001652481 0.000894049 0.000845075 ------------------------------------------------------------------- Cartesian Forces: Max 0.034797530 RMS 0.010024423 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005427 at pt 28 Maximum DWI gradient std dev = 0.003867214 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 1.85945 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821367 0.149083 -0.738887 2 6 0 -1.958559 1.183516 -0.464794 3 6 0 -0.804706 0.971934 0.353093 4 6 0 -0.544079 -0.323343 0.871183 5 6 0 -1.461930 -1.381972 0.571475 6 6 0 -2.564659 -1.149834 -0.213786 7 1 0 -3.700109 0.299657 -1.361944 8 1 0 -2.136487 2.178359 -0.871964 9 1 0 -1.254257 -2.377044 0.961844 10 1 0 -3.257441 -1.956754 -0.453659 11 6 0 0.239448 1.958915 0.451125 12 6 0 0.728895 -0.607866 1.467387 13 16 0 1.996579 -0.274674 -0.221625 14 8 0 1.762178 -1.362499 -1.134068 15 8 0 1.602325 1.209981 -0.367317 16 1 0 1.161839 0.116655 2.153002 17 1 0 0.905746 -1.618744 1.823146 18 1 0 0.150418 2.876156 -0.129070 19 1 0 0.781566 2.085370 1.389969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374633 0.000000 3 C 2.436479 1.430065 0.000000 4 C 2.828702 2.460938 1.419185 0.000000 5 C 2.430895 2.811090 2.453673 1.432819 0.000000 6 C 1.424366 2.423816 2.814372 2.437825 1.373512 7 H 1.087686 2.149204 3.431715 3.916058 3.402269 8 H 2.145864 1.089568 2.174826 3.439889 3.900577 9 H 3.424856 3.899862 3.433414 2.174916 1.088891 10 H 2.169347 3.398310 3.904353 3.433012 2.145958 11 C 3.749695 2.504274 1.440139 2.449300 3.751094 12 C 4.247938 3.763613 2.467660 1.434181 2.490303 13 S 4.864128 4.222389 3.119540 2.766143 3.717043 14 O 4.842514 4.557851 3.774933 3.227956 3.647483 15 O 4.564277 3.562317 2.523778 2.914107 4.121797 16 H 4.922398 4.210456 2.799727 2.178719 3.410466 17 H 4.855986 4.614279 3.434867 2.164784 2.688611 18 H 4.079254 2.724982 2.184217 3.423394 4.606744 19 H 4.611113 3.429545 2.197979 2.797923 4.210187 6 7 8 9 10 6 C 0.000000 7 H 2.169917 0.000000 8 H 3.419562 2.492893 0.000000 9 H 2.145997 4.306613 4.989276 0.000000 10 H 1.090232 2.472313 4.304727 2.488582 0.000000 11 C 4.239039 4.643325 2.728330 4.614384 5.327226 12 C 3.737321 5.333365 4.630985 2.705264 4.626099 13 S 4.644445 5.838017 4.850005 4.048271 5.521591 14 O 4.428732 5.714129 5.273136 3.810647 5.100262 15 O 4.791248 5.471177 3.895014 4.774252 5.801120 16 H 4.592654 6.002239 4.927474 3.670819 5.533873 17 H 4.051256 5.919372 5.562085 2.445909 4.757123 18 H 4.856688 4.794255 2.503746 5.546108 5.922490 19 H 4.922987 5.554026 3.693240 4.923516 6.004275 11 12 13 14 15 11 C 0.000000 12 C 2.803696 0.000000 13 S 2.920449 2.137944 0.000000 14 O 3.982880 2.899089 1.439048 0.000000 15 O 1.757322 2.726460 1.543004 2.689073 0.000000 16 H 2.672286 1.087400 2.547309 3.654194 2.782337 17 H 3.889221 1.086147 2.679091 3.089378 3.644864 18 H 1.088982 3.875786 3.653026 4.644780 2.222821 19 H 1.091472 2.694863 3.105366 4.384081 2.127911 16 17 18 19 16 H 0.000000 17 H 1.784937 0.000000 18 H 3.720977 4.958406 0.000000 19 H 2.145383 3.731424 1.825149 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146726 0.8329496 0.7013697 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3807162985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= 0.000019 -0.000039 -0.000042 Rot= 1.000000 0.000007 0.000021 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.271960904910E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.05D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-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 -0.000642152 -0.002849934 0.002008780 2 6 0.003941288 0.000877284 0.004096720 3 6 -0.000648666 -0.007022107 -0.005761527 4 6 -0.003336872 -0.001335328 -0.006763220 5 6 0.001738936 0.002394638 0.002886973 6 6 -0.002502314 0.002904163 -0.000939817 7 1 0.000115444 0.000203492 0.000017771 8 1 0.000242330 -0.000045585 0.000156074 9 1 0.000001339 0.000094530 0.000014749 10 1 0.000118361 -0.000038580 -0.000011629 11 6 0.037718037 -0.018032481 -0.022215139 12 6 0.020335997 0.001075189 -0.021443231 13 16 -0.013772866 -0.007021711 0.028785777 14 8 -0.004512527 0.002045461 0.001133583 15 8 -0.038513146 0.027583447 0.019313696 16 1 -0.000948104 -0.000601313 0.000744647 17 1 0.000596995 -0.000011542 -0.001147543 18 1 0.001888803 -0.001209426 -0.001609415 19 1 -0.001820882 0.000989803 0.000732753 ------------------------------------------------------------------- Cartesian Forces: Max 0.038513146 RMS 0.011131156 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006590 at pt 28 Maximum DWI gradient std dev = 0.003248016 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 2.12513 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821709 0.147614 -0.737796 2 6 0 -1.956507 1.184013 -0.462621 3 6 0 -0.804907 0.968336 0.349928 4 6 0 -0.545704 -0.324186 0.867605 5 6 0 -1.461043 -1.380758 0.573009 6 6 0 -2.565998 -1.148320 -0.214245 7 1 0 -3.699365 0.300959 -1.361831 8 1 0 -2.135015 2.178126 -0.870991 9 1 0 -1.254344 -2.376526 0.961957 10 1 0 -3.256729 -1.957018 -0.453731 11 6 0 0.259266 1.949310 0.439284 12 6 0 0.739520 -0.607366 1.456038 13 16 0 1.993846 -0.276085 -0.215847 14 8 0 1.760344 -1.361631 -1.133593 15 8 0 1.587093 1.221008 -0.359705 16 1 0 1.156273 0.113033 2.157438 17 1 0 0.909695 -1.618910 1.815720 18 1 0 0.161936 2.868683 -0.138929 19 1 0 0.770667 2.091677 1.394783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377831 0.000000 3 C 2.433972 1.425811 0.000000 4 C 2.824908 2.456528 1.416258 0.000000 5 C 2.430132 2.809994 2.449188 1.428628 0.000000 6 C 1.420893 2.423416 2.810687 2.435402 1.376489 7 H 1.087757 2.150794 3.428323 3.912386 3.403214 8 H 2.147620 1.089446 2.173344 3.436596 3.899363 9 H 3.423022 3.898705 3.429967 2.173287 1.088834 10 H 2.167812 3.399520 3.900640 3.429538 2.147268 11 C 3.758195 2.511725 1.450090 2.449534 3.750560 12 C 4.250323 3.762825 2.468110 1.441612 2.494063 13 S 4.862255 4.218777 3.114756 2.761430 3.711987 14 O 4.840422 4.554722 3.769628 3.224739 3.645571 15 O 4.553314 3.545288 2.507806 2.905639 4.114642 16 H 4.920154 4.207269 2.800868 2.179806 3.404727 17 H 4.854320 4.611110 3.432527 2.166430 2.687275 18 H 4.082279 2.725930 2.187484 3.421736 4.604201 19 H 4.607868 3.422176 2.199103 2.801276 4.208759 6 7 8 9 10 6 C 0.000000 7 H 2.168383 0.000000 8 H 3.417939 2.492362 0.000000 9 H 2.147645 4.306628 4.988000 0.000000 10 H 1.090164 2.473668 4.304854 2.487913 0.000000 11 C 4.243174 4.651003 2.738934 4.612707 5.330957 12 C 3.742849 5.335647 4.630009 2.711002 4.630203 13 S 4.642518 5.836001 4.847666 4.043490 5.518212 14 O 4.428085 5.711805 5.269977 3.809158 5.097815 15 O 4.783622 5.458698 3.877058 4.771039 5.794076 16 H 4.590336 5.999816 4.926314 3.665808 5.529729 17 H 4.052487 5.918290 5.559331 2.446622 4.756450 18 H 4.856296 4.795659 2.507742 5.543466 5.922311 19 H 4.921371 5.548584 3.685675 4.924718 6.002405 11 12 13 14 15 11 C 0.000000 12 C 2.793032 0.000000 13 S 2.896610 2.116195 0.000000 14 O 3.960998 2.883953 1.440552 0.000000 15 O 1.712289 2.712611 1.558022 2.701656 0.000000 16 H 2.669942 1.088403 2.546649 3.656559 2.783743 17 H 3.879411 1.086992 2.665675 3.080299 3.640945 18 H 1.090435 3.867873 3.640244 4.630315 2.189668 19 H 1.093059 2.699918 3.113936 4.392890 2.121991 16 17 18 19 16 H 0.000000 17 H 1.782469 0.000000 18 H 3.722313 4.951594 0.000000 19 H 2.155312 3.736974 1.823887 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206088 0.8353952 0.7025326 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6406468221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= 0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 0.000017 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332600040513E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.05D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.60D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.65D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.51D-09 Max=6.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000678908 -0.002775631 0.002235586 2 6 0.003962581 0.001040875 0.004312147 3 6 0.000104715 -0.006657337 -0.006600961 4 6 -0.002712293 -0.002126349 -0.007039554 5 6 0.001647270 0.002286688 0.003050468 6 6 -0.002686759 0.002924015 -0.000799813 7 1 0.000127807 0.000224101 0.000020010 8 1 0.000245237 -0.000034459 0.000167864 9 1 -0.000029429 0.000078931 0.000023889 10 1 0.000117949 -0.000043331 -0.000009370 11 6 0.039120314 -0.019349073 -0.023481734 12 6 0.020882633 0.000945190 -0.022729811 13 16 -0.014619889 -0.007592313 0.031227696 14 8 -0.005026059 0.002527359 0.001360592 15 8 -0.040244581 0.029442077 0.020030008 16 1 -0.000896138 -0.000652742 0.000606265 17 1 0.000704716 -0.000039476 -0.001298130 18 1 0.001857999 -0.001210776 -0.001602843 19 1 -0.001877164 0.001012252 0.000527692 ------------------------------------------------------------------- Cartesian Forces: Max 0.040244581 RMS 0.011716929 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007092 at pt 19 Maximum DWI gradient std dev = 0.002860602 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 2.39081 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822051 0.146273 -0.736626 2 6 0 -1.954536 1.184568 -0.460442 3 6 0 -0.804662 0.965076 0.346454 4 6 0 -0.546889 -0.325400 0.864019 5 6 0 -1.460252 -1.379664 0.574554 6 6 0 -2.567368 -1.146869 -0.214593 7 1 0 -3.698592 0.302343 -1.361684 8 1 0 -2.133588 2.177979 -0.869965 9 1 0 -1.254631 -2.376129 0.962146 10 1 0 -3.256068 -1.957283 -0.453768 11 6 0 0.278800 1.939500 0.427356 12 6 0 0.749969 -0.606972 1.444473 13 16 0 1.991047 -0.277533 -0.209812 14 8 0 1.758374 -1.360577 -1.133038 15 8 0 1.571945 1.232191 -0.352205 16 1 0 1.151321 0.109224 2.160751 17 1 0 0.914188 -1.619265 1.807614 18 1 0 0.172712 2.861526 -0.148327 19 1 0 0.759932 2.097780 1.398016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380912 0.000000 3 C 2.431740 1.421783 0.000000 4 C 2.821507 2.452686 1.414090 0.000000 5 C 2.429439 2.809061 2.445329 1.424604 0.000000 6 C 1.417602 2.423139 2.807529 2.433218 1.379367 7 H 1.087832 2.152275 3.425168 3.909098 3.404164 8 H 2.149324 1.089328 2.171831 3.433835 3.898313 9 H 3.421277 3.897715 3.427127 2.171639 1.088783 10 H 2.166409 3.400773 3.897426 3.426260 2.148499 11 C 3.766404 2.519107 1.459431 2.449940 3.750043 12 C 4.252516 3.762002 2.468574 1.448464 2.497777 13 S 4.860355 4.215232 3.109582 2.756179 3.706938 14 O 4.838184 4.551466 3.763870 3.220880 3.643596 15 O 4.542487 3.528462 2.491533 2.897369 4.107906 16 H 4.917708 4.203970 2.801791 2.180442 3.398989 17 H 4.852810 4.608160 3.430490 2.167766 2.686227 18 H 4.085009 2.726681 2.190112 3.420404 4.601828 19 H 4.603876 3.414112 2.199262 2.804413 4.207128 6 7 8 9 10 6 C 0.000000 7 H 2.166956 0.000000 8 H 3.416474 2.491794 0.000000 9 H 2.149202 4.306662 4.986892 0.000000 10 H 1.090084 2.475085 4.305064 2.487165 0.000000 11 C 4.247169 4.658390 2.749460 4.611080 5.334472 12 C 3.748161 5.337701 4.628982 2.716795 4.634112 13 S 4.640573 5.833957 4.845406 4.038814 5.514825 14 O 4.427330 5.709295 5.266684 3.807800 5.095301 15 O 4.776272 5.446303 3.859217 4.768335 5.787294 16 H 4.587884 5.997208 4.924999 3.660907 5.525508 17 H 4.053852 5.917328 5.556747 2.447742 4.755959 18 H 4.855889 4.796733 2.511377 5.541073 5.922056 19 H 4.919266 5.542379 3.677312 4.925881 6.000075 11 12 13 14 15 11 C 0.000000 12 C 2.782273 0.000000 13 S 2.872805 2.094150 0.000000 14 O 3.938842 2.868513 1.442036 0.000000 15 O 1.667400 2.699299 1.573273 2.714204 0.000000 16 H 2.667557 1.089529 2.544463 3.657578 2.784408 17 H 3.869579 1.087924 2.651392 3.070343 3.637069 18 H 1.092153 3.860144 3.628197 4.616290 2.157348 19 H 1.094861 2.705169 3.121356 4.400381 2.114682 16 17 18 19 16 H 0.000000 17 H 1.780060 0.000000 18 H 3.723531 4.944996 0.000000 19 H 2.165480 3.742725 1.821898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266077 0.8378773 0.7036756 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9106553774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= 0.000022 -0.000042 -0.000098 Rot= 1.000000 0.000006 0.000013 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.394584391572E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.88D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.17D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.26D-08 Max=3.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.75D-09 Max=6.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000676305 -0.002483118 0.002418495 2 6 0.003817974 0.001149152 0.004317612 3 6 0.001062770 -0.006083448 -0.007259186 4 6 -0.001787758 -0.002830611 -0.007144675 5 6 0.001439629 0.002026054 0.003074657 6 6 -0.002748240 0.002797933 -0.000544879 7 1 0.000132123 0.000240164 0.000030963 8 1 0.000237370 -0.000018203 0.000180680 9 1 -0.000066780 0.000058467 0.000040411 10 1 0.000105777 -0.000041952 -0.000000467 11 6 0.038256993 -0.019594171 -0.023561969 12 6 0.020611516 0.000688907 -0.023296902 13 16 -0.015090003 -0.007738192 0.032846233 14 8 -0.005445060 0.003124141 0.001611041 15 8 -0.039768792 0.029648213 0.019558065 16 1 -0.000783696 -0.000684612 0.000415747 17 1 0.000804747 -0.000075979 -0.001424714 18 1 0.001724066 -0.001151059 -0.001536305 19 1 -0.001826328 0.000968314 0.000275195 ------------------------------------------------------------------- Cartesian Forces: Max 0.039768792 RMS 0.011749469 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= -0.0024214019 Current lowest Hessian eigenvalue = 0.0002535693 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007307 at pt 19 Maximum DWI gradient std dev = 0.002621231 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 2.65648 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822391 0.145094 -0.735340 2 6 0 -1.952622 1.185176 -0.458253 3 6 0 -0.803889 0.962058 0.342596 4 6 0 -0.547571 -0.326981 0.860315 5 6 0 -1.459571 -1.378707 0.576120 6 6 0 -2.568777 -1.145474 -0.214794 7 1 0 -3.697801 0.303849 -1.361438 8 1 0 -2.132197 2.177938 -0.868822 9 1 0 -1.255167 -2.375852 0.962465 10 1 0 -3.255498 -1.957523 -0.453728 11 6 0 0.297845 1.929598 0.415378 12 6 0 0.760379 -0.606727 1.432475 13 16 0 1.988120 -0.279012 -0.203377 14 8 0 1.756204 -1.359245 -1.132369 15 8 0 1.557001 1.243438 -0.344919 16 1 0 1.147056 0.105153 2.162882 17 1 0 0.919367 -1.619877 1.798601 18 1 0 0.182661 2.854705 -0.157394 19 1 0 0.749449 2.103613 1.399683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383852 0.000000 3 C 2.429759 1.418002 0.000000 4 C 2.818471 2.449369 1.412569 0.000000 5 C 2.428823 2.808295 2.442055 1.420788 0.000000 6 C 1.414516 2.422984 2.804854 2.431268 1.382130 7 H 1.087908 2.153632 3.422236 3.906159 3.405114 8 H 2.150963 1.089216 2.170323 3.431555 3.897436 9 H 3.419636 3.896897 3.424841 2.170023 1.088734 10 H 2.165153 3.402068 3.894672 3.423192 2.149644 11 C 3.774186 2.526262 1.468077 2.450479 3.749564 12 C 4.254515 3.761136 2.468978 1.454771 2.501494 13 S 4.858382 4.211681 3.103813 2.750177 3.701826 14 O 4.835722 4.547957 3.757399 3.216169 3.641500 15 O 4.531872 3.511936 2.475005 2.889295 4.101666 16 H 4.915058 4.200571 2.802482 2.180637 3.393251 17 H 4.851468 4.605436 3.428695 2.168841 2.685511 18 H 4.087341 2.727137 2.192119 3.419371 4.599646 19 H 4.599148 3.405384 2.198508 2.807306 4.205303 6 7 8 9 10 6 C 0.000000 7 H 2.165647 0.000000 8 H 3.415176 2.491184 0.000000 9 H 2.150661 4.306714 4.985961 0.000000 10 H 1.089999 2.476565 4.305362 2.486348 0.000000 11 C 4.250966 4.665332 2.759701 4.609561 5.337724 12 C 3.753268 5.339519 4.627885 2.722708 4.637852 13 S 4.638556 5.831855 4.843184 4.034209 5.511407 14 O 4.426411 5.706534 5.263154 3.806596 5.092706 15 O 4.769264 5.434067 3.841607 4.766215 5.780842 16 H 4.585283 5.994410 4.923531 3.656099 5.521210 17 H 4.055363 5.916487 5.554331 2.449331 4.755680 18 H 4.855424 4.797351 2.514500 5.538968 5.921680 19 H 4.916679 5.535429 3.668177 4.926992 5.997296 11 12 13 14 15 11 C 0.000000 12 C 2.771528 0.000000 13 S 2.849183 2.071414 0.000000 14 O 3.916481 2.852433 1.443508 0.000000 15 O 1.623065 2.686419 1.588632 2.726485 0.000000 16 H 2.665244 1.090773 2.540502 3.657075 2.784387 17 H 3.859840 1.088944 2.635919 3.059217 3.633157 18 H 1.094148 3.852655 3.616901 4.602607 2.126066 19 H 1.096851 2.710560 3.127460 4.406385 2.106105 16 17 18 19 16 H 0.000000 17 H 1.777715 0.000000 18 H 3.724751 4.938678 0.000000 19 H 2.175869 3.748651 1.819307 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327705 0.8404252 0.7048085 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1936729894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= 0.000026 -0.000045 -0.000130 Rot= 1.000000 0.000005 0.000007 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.454890051881E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.37D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-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 -0.000642214 -0.002019405 0.002560732 2 6 0.003545186 0.001191248 0.004132936 3 6 0.002074223 -0.005454849 -0.007706652 4 6 -0.000689415 -0.003379746 -0.007152858 5 6 0.001151873 0.001648790 0.002972701 6 6 -0.002699478 0.002563644 -0.000195759 7 1 0.000127193 0.000251174 0.000051704 8 1 0.000219752 0.000001613 0.000196129 9 1 -0.000107412 0.000035990 0.000064518 10 1 0.000081644 -0.000033228 0.000016035 11 6 0.035087280 -0.018570480 -0.022374527 12 6 0.019654556 0.000312817 -0.023172815 13 16 -0.015125649 -0.007525188 0.033634601 14 8 -0.005778849 0.003806009 0.001868093 15 8 -0.036959958 0.028149073 0.017814396 16 1 -0.000630082 -0.000700115 0.000203073 17 1 0.000884531 -0.000120261 -0.001516425 18 1 0.001492234 -0.001030172 -0.001418307 19 1 -0.001685413 0.000873085 0.000022426 ------------------------------------------------------------------- Cartesian Forces: Max 0.036959958 RMS 0.011225238 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007432 at pt 29 Maximum DWI gradient std dev = 0.002559112 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 2.92214 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822735 0.144116 -0.733879 2 6 0 -1.950735 1.185837 -0.456036 3 6 0 -0.802499 0.959142 0.338232 4 6 0 -0.547666 -0.328956 0.856316 5 6 0 -1.459009 -1.377906 0.577726 6 6 0 -2.570249 -1.144118 -0.214793 7 1 0 -3.697016 0.305536 -1.361000 8 1 0 -2.130836 2.178032 -0.867468 9 1 0 -1.256018 -2.375702 0.962997 10 1 0 -3.255081 -1.957694 -0.453543 11 6 0 0.316082 1.919818 0.403425 12 6 0 0.770948 -0.606703 1.419738 13 16 0 1.984995 -0.280537 -0.196330 14 8 0 1.753730 -1.357506 -1.131538 15 8 0 1.542478 1.254643 -0.338024 16 1 0 1.143537 0.100674 2.163763 17 1 0 0.925406 -1.620853 1.788365 18 1 0 0.191599 2.848296 -0.166260 19 1 0 0.739226 2.109176 1.399846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386637 0.000000 3 C 2.427971 1.414461 0.000000 4 C 2.815751 2.446522 1.411576 0.000000 5 C 2.428292 2.807709 2.439294 1.417199 0.000000 6 C 1.411647 2.422950 2.802585 2.429528 1.384773 7 H 1.087982 2.154852 3.419476 3.903521 3.406069 8 H 2.152530 1.089111 2.168844 3.429701 3.896746 9 H 3.418110 3.896260 3.423039 2.168481 1.088686 10 H 2.164051 3.403397 3.892301 3.420324 2.150708 11 C 3.781369 2.532955 1.475931 2.451154 3.749175 12 C 4.256330 3.760224 2.469263 1.460592 2.505284 13 S 4.856290 4.208048 3.097206 2.743134 3.696559 14 O 4.832911 4.544002 3.749851 3.210281 3.639188 15 O 4.521621 3.495883 2.458365 2.881482 4.096076 16 H 4.912182 4.197075 2.802960 2.180406 3.387471 17 H 4.850298 4.602937 3.427086 2.169713 2.685165 18 H 4.089130 2.727147 2.193546 3.418641 4.597695 19 H 4.593671 3.395989 2.196933 2.809983 4.203315 6 7 8 9 10 6 C 0.000000 7 H 2.164461 0.000000 8 H 3.414052 2.490529 0.000000 9 H 2.152020 4.306793 4.985218 0.000000 10 H 1.089909 2.478103 4.305751 2.485472 0.000000 11 C 4.254504 4.671622 2.769341 4.608265 5.340665 12 C 3.758205 5.341103 4.626706 2.728838 4.641473 13 S 4.636417 5.829681 4.840976 4.029630 5.507941 14 O 4.425240 5.703419 5.259240 3.805572 5.089999 15 O 4.762748 5.422138 3.824421 4.764833 5.774862 16 H 4.582494 5.991400 4.921920 3.651321 5.516794 17 H 4.057034 5.915764 5.552080 2.451457 4.755638 18 H 4.854846 4.797328 2.516873 5.537234 5.921121 19 H 4.913615 5.527714 3.658239 4.928079 5.994079 11 12 13 14 15 11 C 0.000000 12 C 2.760997 0.000000 13 S 2.826046 2.047430 0.000000 14 O 3.894071 2.835238 1.444977 0.000000 15 O 1.579953 2.673872 1.603956 2.738177 0.000000 16 H 2.663223 1.092144 2.534445 3.654810 2.783834 17 H 3.850414 1.090066 2.618815 3.046524 3.629158 18 H 1.096407 3.845523 3.606490 4.589202 2.096212 19 H 1.098982 2.716137 3.132163 4.410782 2.096575 16 17 18 19 16 H 0.000000 17 H 1.775433 0.000000 18 H 3.726206 4.932781 0.000000 19 H 2.186576 3.754827 1.816282 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392140 0.8430735 0.7059364 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4920439063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= 0.000029 -0.000049 -0.000163 Rot= 1.000000 0.000003 0.000000 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.510551157421E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=6.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.57D-07 Max=5.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000588508 -0.001436487 0.002663050 2 6 0.003169398 0.001157628 0.003774714 3 6 0.002986222 -0.004873820 -0.007916378 4 6 0.000471969 -0.003744373 -0.007117680 5 6 0.000820524 0.001189567 0.002755412 6 6 -0.002556250 0.002257566 0.000227362 7 1 0.000111499 0.000256299 0.000083003 8 1 0.000192996 0.000023491 0.000215155 9 1 -0.000147945 0.000014003 0.000095884 10 1 0.000045277 -0.000016187 0.000041654 11 6 0.029676365 -0.016153127 -0.019895626 12 6 0.018102207 -0.000175688 -0.022350786 13 16 -0.014622800 -0.007029715 0.033553510 14 8 -0.006039175 0.004533405 0.002107373 15 8 -0.031794346 0.024979634 0.014776335 16 1 -0.000455115 -0.000703877 -0.000004676 17 1 0.000930888 -0.000171975 -0.001562558 18 1 0.001173253 -0.000851430 -0.001256360 19 1 -0.001476459 0.000745087 -0.000189387 ------------------------------------------------------------------- Cartesian Forces: Max 0.033553510 RMS 0.010170401 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007432 at pt 29 Maximum DWI gradient std dev = 0.002783545 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 3.18775 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.823093 0.143390 -0.732145 2 6 0 -1.948839 1.186547 -0.453770 3 6 0 -0.800375 0.956141 0.333159 4 6 0 -0.547027 -0.331411 0.851743 5 6 0 -1.458583 -1.377298 0.579397 6 6 0 -2.571825 -1.142770 -0.214498 7 1 0 -3.696284 0.307491 -1.360212 8 1 0 -2.129508 2.178309 -0.865747 9 1 0 -1.257295 -2.375689 0.963876 10 1 0 -3.254930 -1.957725 -0.453089 11 6 0 0.332953 1.910550 0.391646 12 6 0 0.781936 -0.607024 1.405837 13 16 0 1.981598 -0.282145 -0.188347 14 8 0 1.750769 -1.355149 -1.130477 15 8 0 1.528780 1.265646 -0.331840 16 1 0 1.140845 0.095518 2.163285 17 1 0 0.932540 -1.622393 1.776427 18 1 0 0.199170 2.842460 -0.175060 19 1 0 0.729204 2.114533 1.398584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389241 0.000000 3 C 2.426278 1.411139 0.000000 4 C 2.813292 2.444103 1.410993 0.000000 5 C 2.427864 2.807328 2.436967 1.413855 0.000000 6 C 1.409007 2.423032 2.800606 2.427959 1.387293 7 H 1.088053 2.155908 3.416802 3.901122 3.407037 8 H 2.154021 1.089017 2.167410 3.428223 3.896271 9 H 3.416719 3.895829 3.421647 2.167056 1.088635 10 H 2.163108 3.404750 3.890197 3.417634 2.151693 11 C 3.787663 2.538796 1.482818 2.452028 3.748972 12 C 4.257972 3.759278 2.469379 1.465990 2.509233 13 S 4.854056 4.204265 3.089449 2.734623 3.691021 14 O 4.829545 4.539301 3.740672 3.202672 3.636495 15 O 4.512040 3.480655 2.441921 2.874097 4.091435 16 H 4.909034 4.193504 2.803278 2.179753 3.381555 17 H 4.849299 4.600681 3.425617 2.170437 2.685223 18 H 4.090159 2.726476 2.194443 3.418273 4.596054 19 H 4.587399 3.385895 2.194679 2.812550 4.201233 6 7 8 9 10 6 C 0.000000 7 H 2.163405 0.000000 8 H 3.413112 2.489827 0.000000 9 H 2.153287 4.306913 4.984694 0.000000 10 H 1.089820 2.479691 4.306232 2.484558 0.000000 11 C 4.257689 4.676917 2.777850 4.607405 5.343223 12 C 3.763008 5.342454 4.625439 2.735319 4.645028 13 S 4.634115 5.827459 4.838791 4.025043 5.504442 14 O 4.423680 5.699783 5.254708 3.804769 5.087138 15 O 4.757016 5.410813 3.808029 4.764495 5.769636 16 H 4.579425 5.988136 4.920190 3.646440 5.512173 17 H 4.058867 5.915147 5.550005 2.454195 4.755848 18 H 4.854074 4.796375 2.518112 5.536023 5.920294 19 H 4.910077 5.519175 3.647396 4.929223 5.990434 11 12 13 14 15 11 C 0.000000 12 C 2.751063 0.000000 13 S 2.803985 2.021425 0.000000 14 O 3.871931 2.816242 1.446454 0.000000 15 O 1.539264 2.661614 1.619041 2.748757 0.000000 16 H 2.661904 1.093667 2.525801 3.650385 2.783045 17 H 3.841719 1.091326 2.599446 3.031667 3.625059 18 H 1.098868 3.838983 3.597275 4.576047 2.068523 19 H 1.101157 2.722077 3.135428 4.413438 2.086695 16 17 18 19 16 H 0.000000 17 H 1.773208 0.000000 18 H 3.728311 4.927580 0.000000 19 H 2.197871 3.761479 1.813055 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7460823 0.8458630 0.7070560 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8069337746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= 0.000028 -0.000053 -0.000197 Rot= 1.000000 -0.000001 -0.000009 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558891712515E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.14D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.48D-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 -0.000533992 -0.000791348 0.002719844 2 6 0.002699184 0.001038561 0.003250870 3 6 0.003652491 -0.004385056 -0.007850237 4 6 0.001594878 -0.003919725 -0.007066772 5 6 0.000482484 0.000679501 0.002425526 6 6 -0.002335776 0.001911861 0.000705414 7 1 0.000082565 0.000253863 0.000125508 8 1 0.000156947 0.000045821 0.000237445 9 1 -0.000184650 -0.000005390 0.000133225 10 1 -0.000004045 0.000009895 0.000079049 11 6 0.022325173 -0.012383052 -0.016237336 12 6 0.015981438 -0.000770944 -0.020755712 13 16 -0.013417819 -0.006311603 0.032489912 14 8 -0.006234387 0.005253507 0.002292109 15 8 -0.024478958 0.020327449 0.010569662 16 1 -0.000279551 -0.000700744 -0.000180950 17 1 0.000928184 -0.000231366 -0.001550013 18 1 0.000788054 -0.000625392 -0.001058003 19 1 -0.001222221 0.000604162 -0.000329541 ------------------------------------------------------------------- Cartesian Forces: Max 0.032489912 RMS 0.008672657 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 = 0.000007039 at pt 29 Maximum DWI gradient std dev = 0.003412213 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26548 NET REACTION COORDINATE UP TO THIS POINT = 3.45323 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.823503 0.143009 -0.729979 2 6 0 -1.946915 1.187292 -0.451458 3 6 0 -0.797356 0.952798 0.327071 4 6 0 -0.545391 -0.334513 0.846141 5 6 0 -1.458315 -1.376966 0.581149 6 6 0 -2.573574 -1.141387 -0.213738 7 1 0 -3.695735 0.309837 -1.358779 8 1 0 -2.128257 2.178855 -0.863403 9 1 0 -1.259184 -2.375840 0.965334 10 1 0 -3.255278 -1.957468 -0.452095 11 6 0 0.347430 1.902519 0.380355 12 6 0 0.793595 -0.607937 1.390280 13 16 0 1.977893 -0.283888 -0.178968 14 8 0 1.747010 -1.351827 -1.129087 15 8 0 1.516701 1.276134 -0.326956 16 1 0 1.139088 0.089201 2.161308 17 1 0 0.941015 -1.624873 1.762125 18 1 0 0.204708 2.837524 -0.183908 19 1 0 0.719304 2.119825 1.395986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391585 0.000000 3 C 2.424538 1.408041 0.000000 4 C 2.811046 2.442114 1.410706 0.000000 5 C 2.427575 2.807209 2.434999 1.410801 0.000000 6 C 1.406642 2.423212 2.798756 2.426503 1.389657 7 H 1.088122 2.156741 3.414102 3.898914 3.408030 8 H 2.155420 1.088936 2.166043 3.427102 3.896077 9 H 3.415521 3.895661 3.420598 2.165807 1.088577 10 H 2.162326 3.406073 3.888204 3.415097 2.152592 11 C 3.792563 2.543124 1.488404 2.453243 3.749141 12 C 4.259439 3.758355 2.469297 1.470962 2.513403 13 S 4.851727 4.200325 3.080174 2.724036 3.685122 14 O 4.825289 4.533364 3.729007 3.192422 3.633132 15 O 4.503751 3.466991 2.426346 2.867502 4.088314 16 H 4.905565 4.189959 2.803576 2.178684 3.375359 17 H 4.848463 4.598734 3.424281 2.171049 2.685693 18 H 4.090069 2.724762 2.194863 3.418402 4.594876 19 H 4.580286 3.375113 2.191983 2.815237 4.199230 6 7 8 9 10 6 C 0.000000 7 H 2.162502 0.000000 8 H 3.412386 2.489099 0.000000 9 H 2.154462 4.307103 4.984457 0.000000 10 H 1.089736 2.481280 4.306799 2.483653 0.000000 11 C 4.260349 4.680642 2.784299 4.607360 5.345277 12 C 3.767661 5.343568 4.624123 2.742255 4.648543 13 S 4.631670 5.825334 4.836736 4.020492 5.501050 14 O 4.421492 5.695381 5.249190 3.804261 5.084094 15 O 4.752638 5.400730 3.793204 4.765759 5.765729 16 H 4.575920 5.984581 4.918442 3.641221 5.507194 17 H 4.060804 5.914609 5.548168 2.457581 4.756287 18 H 4.852986 4.794057 2.517595 5.535603 5.919069 19 H 4.906094 5.509752 3.635510 4.930606 5.986404 11 12 13 14 15 11 C 0.000000 12 C 2.742517 0.000000 13 S 2.784174 1.992513 0.000000 14 O 3.850715 2.794563 1.447939 0.000000 15 O 1.503277 2.649812 1.633482 2.757288 0.000000 16 H 2.662074 1.095377 2.513897 3.643189 2.782599 17 H 3.834596 1.092776 2.577052 3.013849 3.620982 18 H 1.101361 3.833544 3.589905 4.563192 2.044438 19 H 1.103185 2.728779 3.137253 4.414130 2.077543 16 17 18 19 16 H 0.000000 17 H 1.771053 0.000000 18 H 3.731807 4.923634 0.000000 19 H 2.210287 3.769081 1.809963 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535219 0.8488235 0.7081419 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1352512757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= 0.000017 -0.000058 -0.000230 Rot= 1.000000 -0.000010 -0.000022 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.598053984928E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000511550 -0.000160616 0.002716017 2 6 0.002134776 0.000827683 0.002568912 3 6 0.003939459 -0.003971685 -0.007455421 4 6 0.002554048 -0.003910198 -0.006993265 5 6 0.000181540 0.000152926 0.001977232 6 6 -0.002063879 0.001557314 0.001211938 7 1 0.000036722 0.000240841 0.000179059 8 1 0.000111150 0.000065787 0.000259879 9 1 -0.000212406 -0.000020408 0.000172368 10 1 -0.000067081 0.000044637 0.000132192 11 6 0.013923410 -0.007694238 -0.011848882 12 6 0.013265406 -0.001463679 -0.018224668 13 16 -0.011287018 -0.005389773 0.030226140 14 8 -0.006361081 0.005886109 0.002362548 15 8 -0.015804723 0.014737062 0.005691108 16 1 -0.000130097 -0.000695138 -0.000294318 17 1 0.000856013 -0.000298560 -0.001460391 18 1 0.000380954 -0.000379220 -0.000836445 19 1 -0.000945644 0.000471158 -0.000384004 ------------------------------------------------------------------- Cartesian Forces: Max 0.030226140 RMS 0.006944790 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005864 at pt 33 Maximum DWI gradient std dev = 0.004425208 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26512 NET REACTION COORDINATE UP TO THIS POINT = 3.71835 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.824062 0.143111 -0.727176 2 6 0 -1.945022 1.188006 -0.449202 3 6 0 -0.793316 0.948839 0.319670 4 6 0 -0.542397 -0.338492 0.838892 5 6 0 -1.458239 -1.377069 0.582917 6 6 0 -2.575587 -1.139929 -0.212215 7 1 0 -3.695712 0.312674 -1.356168 8 1 0 -2.127239 2.179780 -0.860089 9 1 0 -1.261918 -2.376199 0.967697 10 1 0 -3.256603 -1.956657 -0.450002 11 6 0 0.357885 1.896901 0.370096 12 6 0 0.805789 -0.609901 1.373015 13 16 0 1.974070 -0.285772 -0.167790 14 8 0 1.741997 -1.347035 -1.127279 15 8 0 1.507621 1.285511 -0.324288 16 1 0 1.138277 0.080989 2.157929 17 1 0 0.950702 -1.628951 1.744994 18 1 0 0.207180 2.834021 -0.192805 19 1 0 0.709632 2.125247 1.392152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393480 0.000000 3 C 2.422605 1.405273 0.000000 4 C 2.809005 2.440643 1.410593 0.000000 5 C 2.427502 2.807461 2.433366 1.408167 0.000000 6 C 1.404677 2.423439 2.796845 2.425075 1.391738 7 H 1.088190 2.157246 3.411311 3.896884 3.409042 8 H 2.156675 1.088874 2.164809 3.426361 3.896280 9 H 3.414647 3.895868 3.419854 2.164845 1.088512 10 H 2.161700 3.407221 3.886140 3.412715 2.153359 11 C 3.795336 2.545027 1.492190 2.455048 3.749998 12 C 4.260710 3.757646 2.469077 1.475315 2.517663 13 S 4.849631 4.196486 3.069251 2.710866 3.679027 14 O 4.819701 4.525520 3.713827 3.178277 3.628662 15 O 4.497874 3.456277 2.412953 2.862332 4.087626 16 H 4.901818 4.186807 2.804177 2.177266 3.368753 17 H 4.847749 4.597277 3.423178 2.171555 2.686423 18 H 4.088395 2.721595 2.194888 3.419225 4.594415 19 H 4.572462 3.363955 2.189294 2.818453 4.197707 6 7 8 9 10 6 C 0.000000 7 H 2.161797 0.000000 8 H 3.411923 2.488430 0.000000 9 H 2.155523 4.307406 4.984629 0.000000 10 H 1.089666 2.482704 4.307406 2.482872 0.000000 11 C 4.262239 4.682031 2.787332 4.608718 5.346681 12 C 3.771947 5.344446 4.622957 2.749455 4.651900 13 S 4.629356 5.823814 4.835179 4.016321 5.498313 14 O 4.418345 5.689966 5.242214 3.804157 5.080979 15 O 4.750569 5.393131 3.781403 4.769455 5.764139 16 H 4.571762 5.980803 4.917006 3.635294 5.501661 17 H 4.062576 5.914075 5.546765 2.461353 4.756765 18 H 4.851437 4.789903 2.514520 5.536371 5.917309 19 H 4.901840 5.499613 3.622624 4.932564 5.982182 11 12 13 14 15 11 C 0.000000 12 C 2.736882 0.000000 13 S 2.768653 1.960618 0.000000 14 O 3.831582 2.769716 1.449398 0.000000 15 O 1.475758 2.639318 1.646510 2.762250 0.000000 16 H 2.665126 1.097255 2.498406 3.632674 2.783647 17 H 3.830589 1.094454 2.551501 2.992587 3.617482 18 H 1.103522 3.830238 3.585475 4.550839 2.026405 19 H 1.104748 2.736905 3.137711 4.412488 2.070775 16 17 18 19 16 H 0.000000 17 H 1.769066 0.000000 18 H 3.737924 4.921992 0.000000 19 H 2.224666 3.778440 1.807459 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7615193 0.8518915 0.7091131 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4610104865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000019 -0.000064 -0.000247 Rot= 1.000000 -0.000022 -0.000039 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627879248680E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.74D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000573471 0.000335567 0.002632037 2 6 0.001506585 0.000539588 0.001778276 3 6 0.003772244 -0.003554895 -0.006709145 4 6 0.003150430 -0.003718908 -0.006829992 5 6 -0.000026288 -0.000332821 0.001411390 6 6 -0.001797205 0.001228619 0.001688903 7 1 -0.000028137 0.000213883 0.000239694 8 1 0.000057769 0.000077565 0.000272615 9 1 -0.000223251 -0.000029772 0.000201545 10 1 -0.000141365 0.000083510 0.000203494 11 6 0.006407325 -0.003242092 -0.007775760 12 6 0.009985563 -0.002208889 -0.014611269 13 16 -0.008070885 -0.004231822 0.026534812 14 8 -0.006388417 0.006310705 0.002231520 15 8 -0.007642553 0.009389251 0.001304398 16 1 -0.000045255 -0.000688490 -0.000305489 17 1 0.000694928 -0.000369152 -0.001275392 18 1 0.000038204 -0.000168360 -0.000624354 19 1 -0.000676222 0.000366514 -0.000367282 ------------------------------------------------------------------- Cartesian Forces: Max 0.026534812 RMS 0.005331989 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003910 at pt 33 Maximum DWI gradient std dev = 0.004974160 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26448 NET REACTION COORDINATE UP TO THIS POINT = 3.98283 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.824989 0.143764 -0.723597 2 6 0 -1.943354 1.188539 -0.447290 3 6 0 -0.788401 0.944190 0.310990 4 6 0 -0.537931 -0.343425 0.829576 5 6 0 -1.458348 -1.377818 0.584427 6 6 0 -2.577977 -1.138403 -0.209590 7 1 0 -3.696872 0.315918 -1.351675 8 1 0 -2.126764 2.181093 -0.855650 9 1 0 -1.265557 -2.376817 0.971116 10 1 0 -3.259634 -1.954969 -0.445904 11 6 0 0.363278 1.894566 0.361179 12 6 0 0.817330 -0.613531 1.355572 13 16 0 1.970874 -0.287619 -0.155103 14 8 0 1.735335 -1.340337 -1.125139 15 8 0 1.502781 1.293181 -0.324459 16 1 0 1.137778 0.070163 2.154269 17 1 0 0.960261 -1.635420 1.725880 18 1 0 0.206004 2.832272 -0.201739 19 1 0 0.700658 2.130966 1.387161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394697 0.000000 3 C 2.420484 1.403072 0.000000 4 C 2.807193 2.439777 1.410539 0.000000 5 C 2.427725 2.808177 2.432142 1.406141 0.000000 6 C 1.403271 2.423614 2.794777 2.423560 1.393324 7 H 1.088255 2.157361 3.408575 3.895060 3.410018 8 H 2.157699 1.088834 2.163837 3.426013 3.896979 9 H 3.414266 3.896543 3.419435 2.164291 1.088438 10 H 2.161183 3.407967 3.883942 3.410511 2.153908 11 C 3.795668 2.544140 1.494021 2.457678 3.751887 12 C 4.261799 3.757545 2.469012 1.478636 2.521410 13 S 4.848668 4.193518 3.057481 2.695702 3.673554 14 O 4.812521 4.515246 3.694695 3.159507 3.622656 15 O 4.495560 3.449910 2.403144 2.859157 4.090060 16 H 4.898066 4.184764 2.805667 2.175746 3.361684 17 H 4.847015 4.596563 3.422590 2.171910 2.686809 18 H 4.085013 2.716964 2.194672 3.420833 4.594886 19 H 4.564478 3.353234 2.187208 2.822696 4.197290 6 7 8 9 10 6 C 0.000000 7 H 2.161327 0.000000 8 H 3.411750 2.488003 0.000000 9 H 2.156428 4.307838 4.985308 0.000000 10 H 1.089624 2.483651 4.307934 2.482387 0.000000 11 C 4.263292 4.680899 2.786231 4.611924 5.347504 12 C 3.775359 5.345193 4.622458 2.755976 4.654719 13 S 4.628050 5.824035 4.834867 4.013428 5.497530 14 O 4.414031 5.683606 5.233441 3.804462 5.078273 15 O 4.751671 5.389490 3.774142 4.776096 5.765919 16 H 4.566760 5.977113 4.916591 3.628165 5.495388 17 H 4.063521 5.913371 5.546151 2.464469 4.756708 18 H 4.849419 4.784019 2.508673 5.538564 5.915060 19 H 4.897737 5.489434 3.609297 4.935504 5.978202 11 12 13 14 15 11 C 0.000000 12 C 2.735970 0.000000 13 S 2.759138 1.928476 0.000000 14 O 3.815269 2.743157 1.450746 0.000000 15 O 1.459530 2.632090 1.657323 2.762351 0.000000 16 H 2.672727 1.099109 2.480978 3.619544 2.788026 17 H 3.831396 1.096272 2.525075 2.969196 3.615926 18 H 1.104945 3.830469 3.584781 4.538963 2.016306 19 H 1.105599 2.747157 3.137128 4.408191 2.067589 16 17 18 19 16 H 0.000000 17 H 1.767496 0.000000 18 H 3.748095 4.923909 0.000000 19 H 2.241971 3.790486 1.805855 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7696492 0.8547865 0.7098235 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7509647364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000096 -0.000080 -0.000222 Rot= 1.000000 -0.000036 -0.000058 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650132529491E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.49D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.87D-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 -0.000759166 0.000573836 0.002476894 2 6 0.000927146 0.000230927 0.001021712 3 6 0.003252852 -0.003054058 -0.005742268 4 6 0.003169507 -0.003357314 -0.006430257 5 6 -0.000110178 -0.000691603 0.000773861 6 6 -0.001634830 0.000952107 0.002034131 7 1 -0.000103459 0.000175757 0.000296138 8 1 0.000007810 0.000072547 0.000259189 9 1 -0.000208982 -0.000034126 0.000199468 10 1 -0.000214879 0.000114861 0.000283829 11 6 0.001921647 -0.000490647 -0.005193567 12 6 0.006503224 -0.002860776 -0.010209364 13 16 -0.004094748 -0.002830756 0.021638332 14 8 -0.006246462 0.006430494 0.001843816 15 8 -0.002210686 0.005623327 -0.001241199 16 1 -0.000057812 -0.000675500 -0.000198603 17 1 0.000458547 -0.000424102 -0.001008644 18 1 -0.000144637 -0.000052270 -0.000476082 19 1 -0.000454894 0.000297297 -0.000327386 ------------------------------------------------------------------- Cartesian Forces: Max 0.021638332 RMS 0.004053949 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002045 at pt 33 Maximum DWI gradient std dev = 0.004034902 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26426 NET REACTION COORDINATE UP TO THIS POINT = 4.24709 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.826655 0.144817 -0.719188 2 6 0 -1.942079 1.188708 -0.446012 3 6 0 -0.782995 0.939054 0.301335 4 6 0 -0.532529 -0.349128 0.818397 5 6 0 -1.458583 -1.379313 0.585246 6 6 0 -2.580995 -1.136859 -0.205690 7 1 0 -3.699988 0.319349 -1.344690 8 1 0 -2.127045 2.182524 -0.850515 9 1 0 -1.269760 -2.377761 0.975077 10 1 0 -3.265082 -1.952280 -0.438880 11 6 0 0.365046 1.894687 0.352784 12 6 0 0.826435 -0.619242 1.340725 13 16 0 1.969408 -0.289037 -0.141928 14 8 0 1.726921 -1.331544 -1.123010 15 8 0 1.501816 1.299293 -0.326817 16 1 0 1.135895 0.056361 2.152625 17 1 0 0.967418 -1.644726 1.706931 18 1 0 0.202321 2.831569 -0.211363 19 1 0 0.692704 2.137091 1.380849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395281 0.000000 3 C 2.418434 1.401546 0.000000 4 C 2.805559 2.439365 1.410496 0.000000 5 C 2.428197 2.809270 2.431430 1.404713 0.000000 6 C 1.402399 2.423682 2.792722 2.421877 1.394335 7 H 1.088313 2.157232 3.406212 3.893405 3.410865 8 H 2.158460 1.088809 2.163203 3.425932 3.898068 9 H 3.414360 3.897590 3.419376 2.164119 1.088357 10 H 2.160696 3.408254 3.881815 3.408473 2.154197 11 C 3.794486 2.541517 1.494617 2.461126 3.754829 12 C 4.262874 3.758428 2.469591 1.480733 2.523839 13 S 4.850121 4.192365 3.046376 2.680582 3.669960 14 O 4.803932 4.502394 3.672063 3.136768 3.614949 15 O 4.496936 3.447731 2.396812 2.857860 4.095211 16 H 4.894582 4.184381 2.808658 2.174447 3.353976 17 H 4.845978 4.596595 3.422800 2.172074 2.685908 18 H 4.080590 2.711550 2.194384 3.423046 4.596164 19 H 4.556884 3.343491 2.185939 2.828220 4.198347 6 7 8 9 10 6 C 0.000000 7 H 2.161020 0.000000 8 H 3.411771 2.487927 0.000000 9 H 2.157170 4.308332 4.986374 0.000000 10 H 1.089616 2.483935 4.308268 2.482261 0.000000 11 C 4.263957 4.678420 2.782319 4.616671 5.348245 12 C 3.777553 5.346111 4.623253 2.760457 4.656661 13 S 4.629150 5.827419 4.836490 4.012814 5.500404 14 O 4.408800 5.676788 5.222641 3.804818 5.076755 15 O 4.755928 5.390280 3.771338 4.785111 5.771360 16 H 4.560777 5.973787 4.917946 3.619219 5.488090 17 H 4.062915 5.912246 5.546537 2.465343 4.755329 18 H 4.847196 4.777415 2.501144 5.541821 5.912686 19 H 4.894176 5.479825 3.596114 4.939616 5.974817 11 12 13 14 15 11 C 0.000000 12 C 2.740209 0.000000 13 S 2.754518 1.900968 0.000000 14 O 3.800163 2.718131 1.451944 0.000000 15 O 1.452101 2.630135 1.666019 2.757879 0.000000 16 H 2.685717 1.100630 2.465566 3.606297 2.797572 17 H 3.837188 1.097998 2.502030 2.946777 3.617867 18 H 1.105663 3.834918 3.586865 4.526258 2.012433 19 H 1.105910 2.759867 3.136068 4.401175 2.067049 16 17 18 19 16 H 0.000000 17 H 1.766557 0.000000 18 H 3.763214 4.929751 0.000000 19 H 2.263071 3.805777 1.804969 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7774311 0.8571142 0.7101549 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9793268800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000213 -0.000117 -0.000152 Rot= 1.000000 -0.000039 -0.000072 0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.666995122339E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001034118 0.000571552 0.002309337 2 6 0.000512527 -0.000043145 0.000435258 3 6 0.002627251 -0.002509445 -0.004805080 4 6 0.002646314 -0.002871280 -0.005663970 5 6 -0.000133661 -0.000872552 0.000156430 6 6 -0.001641215 0.000716040 0.002174504 7 1 -0.000169161 0.000139401 0.000336661 8 1 -0.000022544 0.000048418 0.000210384 9 1 -0.000170694 -0.000037615 0.000152078 10 1 -0.000269561 0.000128453 0.000348419 11 6 0.000379278 0.000366219 -0.004067625 12 6 0.003486724 -0.003193339 -0.005973943 13 16 -0.000331357 -0.001364233 0.016497597 14 8 -0.005855645 0.006299837 0.001279175 15 8 0.000378083 0.003485280 -0.001912212 16 1 -0.000143751 -0.000645633 -0.000035813 17 1 0.000216490 -0.000433932 -0.000725762 18 1 -0.000168596 -0.000030357 -0.000412906 19 1 -0.000306362 0.000246332 -0.000302532 ------------------------------------------------------------------- Cartesian Forces: Max 0.016497597 RMS 0.003084268 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001047 at pt 33 Maximum DWI gradient std dev = 0.003709012 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26444 NET REACTION COORDINATE UP TO THIS POINT = 4.51153 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.829468 0.146011 -0.713886 2 6 0 -1.941207 1.188341 -0.445531 3 6 0 -0.777464 0.933677 0.290970 4 6 0 -0.527152 -0.355232 0.806275 5 6 0 -1.458969 -1.381472 0.584978 6 6 0 -2.585050 -1.135401 -0.200597 7 1 0 -3.705567 0.322904 -1.334922 8 1 0 -2.127888 2.183553 -0.845734 9 1 0 -1.273893 -2.379161 0.978310 10 1 0 -3.273278 -1.948811 -0.428629 11 6 0 0.365585 1.895484 0.343780 12 6 0 0.832044 -0.626791 1.330447 13 16 0 1.970395 -0.289652 -0.129273 14 8 0 1.717071 -1.320638 -1.121335 15 8 0 1.503672 1.304212 -0.330035 16 1 0 1.130977 0.039982 2.154787 17 1 0 0.970712 -1.656412 1.690051 18 1 0 0.198223 2.830534 -0.222791 19 1 0 0.685639 2.143489 1.373003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395519 0.000000 3 C 2.416790 1.400566 0.000000 4 C 2.804067 2.439096 1.410490 0.000000 5 C 2.428687 2.810417 2.431215 1.403717 0.000000 6 C 1.401864 2.423697 2.791073 2.420206 1.394897 7 H 1.088360 2.157073 3.404462 3.891904 3.411469 8 H 2.158975 1.088787 2.162853 3.425919 3.899204 9 H 3.414650 3.898680 3.419616 2.164141 1.088276 10 H 2.160235 3.408287 3.880160 3.406712 2.154296 11 C 3.793109 2.538573 1.494798 2.465077 3.758406 12 C 4.264175 3.760282 2.471050 1.481862 2.524679 13 S 4.854921 4.193461 3.037082 2.667825 3.669164 14 O 4.794590 4.487169 3.646813 3.111949 3.605889 15 O 4.501652 3.448762 2.393016 2.858182 4.102121 16 H 4.891385 4.185534 2.813299 2.173493 3.345542 17 H 4.844482 4.597021 3.423756 2.172032 2.683305 18 H 4.076120 2.706210 2.194080 3.425530 4.597801 19 H 4.549834 3.334620 2.185202 2.834722 4.200675 6 7 8 9 10 6 C 0.000000 7 H 2.160765 0.000000 8 H 3.411840 2.488049 0.000000 9 H 2.157751 4.308739 4.987464 0.000000 10 H 1.089629 2.483733 4.308401 2.482381 0.000000 11 C 4.264840 4.676038 2.777649 4.622024 5.349443 12 C 3.778797 5.347525 4.625472 2.762204 4.657869 13 S 4.633839 5.834841 4.840040 4.014747 5.508042 14 O 4.403444 5.670261 5.209513 3.804582 5.077206 15 O 4.762995 5.395270 3.771925 4.795193 5.780236 16 H 4.553923 5.970785 4.921201 3.608289 5.479671 17 H 4.060720 5.910646 5.547689 2.463167 4.752447 18 H 4.845178 4.771229 2.493480 5.545331 5.910654 19 H 4.891292 5.470839 3.583341 4.944685 5.972086 11 12 13 14 15 11 C 0.000000 12 C 2.748266 0.000000 13 S 2.752093 1.881565 0.000000 14 O 3.783717 2.697393 1.453029 0.000000 15 O 1.448748 2.633830 1.672883 2.749824 0.000000 16 H 2.703416 1.101583 2.455648 3.595520 2.812742 17 H 3.846373 1.099392 2.485425 2.928085 3.623547 18 H 1.106043 3.842834 3.589554 4.510711 2.011307 19 H 1.106002 2.774472 3.134901 4.391554 2.067341 16 17 18 19 16 H 0.000000 17 H 1.766187 0.000000 18 H 3.782868 4.938460 0.000000 19 H 2.287849 3.823746 1.804484 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7848345 0.8585486 0.7100626 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1409422996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000343 -0.000172 -0.000073 Rot= 1.000000 -0.000029 -0.000078 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680147486885E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.01D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001315963 0.000469621 0.002179270 2 6 0.000266874 -0.000273554 0.000026276 3 6 0.002058166 -0.002049663 -0.004031852 4 6 0.001898335 -0.002353829 -0.004610644 5 6 -0.000190648 -0.000899617 -0.000337052 6 6 -0.001763151 0.000507580 0.002131206 7 1 -0.000211315 0.000115908 0.000358058 8 1 -0.000027008 0.000014670 0.000136069 9 1 -0.000122633 -0.000045160 0.000073271 10 1 -0.000294121 0.000125722 0.000374975 11 6 0.000180261 0.000249411 -0.003587038 12 6 0.001448890 -0.003071806 -0.002910674 13 16 0.002246768 -0.000195485 0.012220895 14 8 -0.005195294 0.006050512 0.000707018 15 8 0.001536827 0.002187950 -0.001633724 16 1 -0.000226892 -0.000585478 0.000084950 17 1 0.000046613 -0.000387784 -0.000496903 18 1 -0.000116346 -0.000057620 -0.000396351 19 1 -0.000219364 0.000198622 -0.000287749 ------------------------------------------------------------------- Cartesian Forces: Max 0.012220895 RMS 0.002419767 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000395 at pt 33 Maximum DWI gradient std dev = 0.003713918 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26448 NET REACTION COORDINATE UP TO THIS POINT = 4.77601 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.833634 0.147174 -0.707734 2 6 0 -1.940668 1.187312 -0.445916 3 6 0 -0.772180 0.928235 0.280296 4 6 0 -0.522664 -0.361286 0.794571 5 6 0 -1.459654 -1.384041 0.583539 6 6 0 -2.590368 -1.134148 -0.194673 7 1 0 -3.713548 0.326663 -1.322666 8 1 0 -2.128722 2.183670 -0.842559 9 1 0 -1.277392 -2.381138 0.979500 10 1 0 -3.283784 -1.945019 -0.415973 11 6 0 0.366233 1.895686 0.333892 12 6 0 0.834459 -0.635080 1.324596 13 16 0 1.973603 -0.289423 -0.117724 14 8 0 1.706699 -1.307959 -1.120450 15 8 0 1.507761 1.307926 -0.332975 16 1 0 1.123089 0.022717 2.160264 17 1 0 0.970644 -1.668868 1.676076 18 1 0 0.195222 2.828162 -0.236375 19 1 0 0.679202 2.149718 1.363880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395645 0.000000 3 C 2.415751 1.399954 0.000000 4 C 2.802862 2.438791 1.410532 0.000000 5 C 2.428956 2.811230 2.431295 1.403038 0.000000 6 C 1.401498 2.423718 2.790130 2.418950 1.395197 7 H 1.088396 2.156968 3.403384 3.890721 3.411769 8 H 2.159258 1.088769 2.162667 3.425846 3.899996 9 H 3.414822 3.899434 3.419952 2.164167 1.088213 10 H 2.159868 3.408277 3.879244 3.405498 2.154338 11 C 3.792285 2.536077 1.494931 2.469065 3.762021 12 C 4.265817 3.762600 2.473015 1.482455 2.524493 13 S 4.862947 4.196424 3.029923 2.658720 3.671133 14 O 4.785642 4.470421 3.620427 3.087645 3.596549 15 O 4.509490 3.452386 2.391317 2.860114 4.110017 16 H 4.888411 4.187489 2.818916 2.172804 3.337004 17 H 4.842839 4.597429 3.424993 2.171818 2.679760 18 H 4.072326 2.701541 2.193750 3.427942 4.599297 19 H 4.543323 3.326456 2.184648 2.841432 4.203700 6 7 8 9 10 6 C 0.000000 7 H 2.160526 0.000000 8 H 3.411860 2.488102 0.000000 9 H 2.158141 4.308946 4.988200 0.000000 10 H 1.089638 2.483411 4.308389 2.482571 0.000000 11 C 4.266235 4.674465 2.773404 4.627044 5.351255 12 C 3.779774 5.349515 4.628429 2.761834 4.658911 13 S 4.642124 5.845950 4.844651 4.018475 5.519970 14 O 4.399097 5.664977 5.194146 3.803459 5.080064 15 O 4.772579 5.404113 3.774998 4.805087 5.792015 16 H 4.546849 5.967935 4.925540 3.596531 5.470788 17 H 4.057886 5.908998 5.549022 2.458905 4.749009 18 H 4.843671 4.766131 2.486673 5.548311 5.909229 19 H 4.889065 5.462354 3.571269 4.950219 5.969925 11 12 13 14 15 11 C 0.000000 12 C 2.757808 0.000000 13 S 2.749964 1.870138 0.000000 14 O 3.765010 2.681757 1.453999 0.000000 15 O 1.446810 2.641240 1.677756 2.739078 0.000000 16 H 2.723322 1.101973 2.451537 3.588089 2.831250 17 H 3.856529 1.100365 2.475179 2.914205 3.631264 18 H 1.106327 3.852181 3.591107 4.491508 2.010773 19 H 1.106055 2.789399 3.133693 4.379860 2.067472 16 17 18 19 16 H 0.000000 17 H 1.766108 0.000000 18 H 3.804647 4.947931 0.000000 19 H 2.314172 3.842395 1.804256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7921788 0.8589609 0.7095727 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2453295707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000434 -0.000219 -0.000030 Rot= 1.000000 -0.000010 -0.000078 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.690911246735E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-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 -0.001536582 0.000376589 0.002083093 2 6 0.000130760 -0.000455554 -0.000253849 3 6 0.001595882 -0.001729471 -0.003424593 4 6 0.001235963 -0.001906086 -0.003563868 5 6 -0.000291863 -0.000840549 -0.000630426 6 6 -0.001878252 0.000348895 0.001991435 7 1 -0.000230462 0.000104307 0.000363844 8 1 -0.000014662 -0.000015858 0.000058374 9 1 -0.000083049 -0.000055590 -0.000002387 10 1 -0.000291279 0.000114206 0.000365003 11 6 0.000274891 -0.000080945 -0.003265043 12 6 0.000392194 -0.002610658 -0.001278754 13 16 0.003410647 0.000421144 0.009268702 14 8 -0.004354909 0.005742458 0.000236262 15 8 0.002159107 0.001325304 -0.001073271 16 1 -0.000257466 -0.000492165 0.000126486 17 1 -0.000030527 -0.000310055 -0.000342699 18 1 -0.000057593 -0.000092597 -0.000386089 19 1 -0.000172800 0.000156624 -0.000272222 ------------------------------------------------------------------- Cartesian Forces: Max 0.009268702 RMS 0.002004233 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000084 at pt 32 Maximum DWI gradient std dev = 0.003852219 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26486 NET REACTION COORDINATE UP TO THIS POINT = 5.04087 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.839092 0.148278 -0.700847 2 6 0 -1.940378 1.185619 -0.447137 3 6 0 -0.767363 0.922769 0.269613 4 6 0 -0.519339 -0.367053 0.784030 5 6 0 -1.460776 -1.386780 0.581234 6 6 0 -2.596843 -1.133110 -0.188256 7 1 0 -3.723499 0.330713 -1.308469 8 1 0 -2.129063 2.182692 -0.841663 9 1 0 -1.280195 -2.383687 0.978343 10 1 0 -3.295767 -1.941250 -0.402061 11 6 0 0.367280 1.894918 0.323352 12 6 0 0.834846 -0.642974 1.321488 13 16 0 1.978170 -0.288695 -0.107240 14 8 0 1.696777 -1.294012 -1.120493 15 8 0 1.513731 1.310528 -0.334938 16 1 0 1.113566 0.006510 2.167042 17 1 0 0.968840 -1.680474 1.664794 18 1 0 0.193662 2.824232 -0.251762 19 1 0 0.672980 2.155572 1.353952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395754 0.000000 3 C 2.415304 1.399566 0.000000 4 C 2.802085 2.438424 1.410596 0.000000 5 C 2.428969 2.811547 2.431450 1.402596 0.000000 6 C 1.401210 2.423730 2.789853 2.418306 1.395388 7 H 1.088422 2.156914 3.402884 3.889997 3.411843 8 H 2.159354 1.088765 2.162538 3.425681 3.900304 9 H 3.414775 3.899715 3.420226 2.164134 1.088177 10 H 2.159619 3.408286 3.878992 3.404917 2.154413 11 C 3.792170 2.534175 1.495117 2.472818 3.765347 12 C 4.267756 3.764792 2.474887 1.482839 2.524105 13 S 4.873328 4.200494 3.024502 2.652932 3.675070 14 O 4.778118 4.453187 3.594232 3.065555 3.588123 15 O 4.520152 3.458187 2.391490 2.863518 4.118559 16 H 4.885529 4.189368 2.824475 2.172246 3.329157 17 H 4.841584 4.597640 3.426048 2.171519 2.676452 18 H 4.069398 2.697657 2.193390 3.430092 4.600399 19 H 4.537188 3.318791 2.184074 2.847819 4.206931 6 7 8 9 10 6 C 0.000000 7 H 2.160327 0.000000 8 H 3.411789 2.487963 0.000000 9 H 2.158346 4.308969 4.988469 0.000000 10 H 1.089632 2.483213 4.308288 2.482699 0.000000 11 C 4.268105 4.673762 2.769802 4.631376 5.353533 12 C 3.781012 5.351940 4.631239 2.760658 4.660269 13 S 4.652992 5.859663 4.849381 4.022987 5.534642 14 O 4.396604 5.661666 5.177091 3.801956 5.085328 15 O 4.784317 5.416306 3.779866 4.814349 5.806017 16 H 4.540187 5.965022 4.929779 3.585547 5.462260 17 H 4.055551 5.907895 5.550080 2.454360 4.746237 18 H 4.842675 4.762186 2.480849 5.550480 5.908343 19 H 4.887287 5.454138 3.559903 4.955890 5.968122 11 12 13 14 15 11 C 0.000000 12 C 2.766910 0.000000 13 S 2.747461 1.863858 0.000000 14 O 3.744533 2.670215 1.454828 0.000000 15 O 1.445409 2.649679 1.680793 2.726578 0.000000 16 H 2.742667 1.102033 2.450928 3.583208 2.849649 17 H 3.865847 1.101008 2.468988 2.904664 3.638946 18 H 1.106582 3.861055 3.591054 4.469226 2.010174 19 H 1.106133 2.803412 3.132579 4.366998 2.067199 16 17 18 19 16 H 0.000000 17 H 1.766101 0.000000 18 H 3.825754 4.956456 0.000000 19 H 2.339594 3.859975 1.804209 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7998245 0.8584769 0.7087581 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3103043237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000476 -0.000236 -0.000029 Rot= 1.000000 0.000015 -0.000076 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700115030023E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001660817 0.000317770 0.001992619 2 6 0.000048307 -0.000575487 -0.000440815 3 6 0.001238760 -0.001506237 -0.002955131 4 6 0.000761374 -0.001563466 -0.002744978 5 6 -0.000392848 -0.000751478 -0.000731380 6 6 -0.001912637 0.000251217 0.001837286 7 1 -0.000233119 0.000097532 0.000358801 8 1 0.000000353 -0.000037785 -0.000004944 9 1 -0.000059267 -0.000061871 -0.000051281 10 1 -0.000273267 0.000100195 0.000337756 11 6 0.000342842 -0.000330643 -0.002972258 12 6 -0.000060922 -0.002053281 -0.000593732 13 16 0.003636232 0.000557935 0.007333482 14 8 -0.003465394 0.005368966 -0.000132337 15 8 0.002495278 0.000795555 -0.000484421 16 1 -0.000246036 -0.000384767 0.000116688 17 1 -0.000050411 -0.000233172 -0.000240244 18 1 -0.000016852 -0.000117723 -0.000369985 19 1 -0.000151577 0.000126741 -0.000255125 ------------------------------------------------------------------- Cartesian Forces: Max 0.007333482 RMS 0.001720320 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 = 0.004220963 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26524 NET REACTION COORDINATE UP TO THIS POINT = 5.30611 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845626 0.149355 -0.693342 2 6 0 -1.940295 1.183368 -0.449101 3 6 0 -0.763050 0.917277 0.258969 4 6 0 -0.517038 -0.372515 0.774606 5 6 0 -1.462378 -1.389549 0.578499 6 6 0 -2.604220 -1.132207 -0.181464 7 1 0 -3.734946 0.335044 -1.292782 8 1 0 -2.128822 2.180724 -0.843024 9 1 0 -1.282600 -2.386642 0.975466 10 1 0 -3.308595 -1.937604 -0.387504 11 6 0 0.368587 1.893331 0.312397 12 6 0 0.834158 -0.649940 1.319630 13 16 0 1.983358 -0.287878 -0.097574 14 8 0 1.687950 -1.279246 -1.121506 15 8 0 1.521224 1.312341 -0.335544 16 1 0 1.103511 -0.007520 2.173505 17 1 0 0.966461 -1.690458 1.655792 18 1 0 0.193255 2.818965 -0.268559 19 1 0 0.666451 2.161244 1.343554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395873 0.000000 3 C 2.415309 1.399312 0.000000 4 C 2.801702 2.438010 1.410662 0.000000 5 C 2.428822 2.811453 2.431585 1.402314 0.000000 6 C 1.400962 2.423699 2.790031 2.418167 1.395555 7 H 1.088439 2.156901 3.402806 3.889686 3.411814 8 H 2.159323 1.088778 2.162411 3.425435 3.900221 9 H 3.414564 3.899606 3.420407 2.164056 1.088163 10 H 2.159462 3.408300 3.879185 3.404819 2.154540 11 C 3.792641 2.532758 1.495373 2.476293 3.768361 12 C 4.269863 3.766566 2.476337 1.483154 2.523960 13 S 4.885202 4.205139 3.020311 2.649499 3.680198 14 O 4.772581 4.436300 3.569009 3.046206 3.581445 15 O 4.533203 3.465782 2.393205 2.868045 4.127659 16 H 4.882531 4.190589 2.829267 2.171710 3.322325 17 H 4.841007 4.597682 3.426749 2.171229 2.674017 18 H 4.067193 2.694403 2.192994 3.431946 4.601110 19 H 4.531151 3.311342 2.183405 2.853820 4.210149 6 7 8 9 10 6 C 0.000000 7 H 2.160183 0.000000 8 H 3.411624 2.487660 0.000000 9 H 2.158420 4.308889 4.988370 0.000000 10 H 1.089615 2.483190 4.308131 2.482736 0.000000 11 C 4.270288 4.673740 2.766704 4.635111 5.356080 12 C 3.782632 5.354587 4.633463 2.759574 4.662058 13 S 4.665384 5.874994 4.853836 4.027743 5.550714 14 O 4.396365 5.660660 5.159137 3.801024 5.092902 15 O 4.797796 5.431274 3.786088 4.823137 5.821683 16 H 4.534102 5.961809 4.933137 3.576179 5.454418 17 H 4.054247 5.907620 5.550758 2.450672 4.744707 18 H 4.842026 4.759166 2.475764 5.551945 5.907796 19 H 4.885673 5.445877 3.548952 4.961609 5.966416 11 12 13 14 15 11 C 0.000000 12 C 2.774797 0.000000 13 S 2.744673 1.860166 0.000000 14 O 3.723176 2.661603 1.455511 0.000000 15 O 1.444281 2.657481 1.682527 2.713274 0.000000 16 H 2.759904 1.101980 2.451639 3.579938 2.865631 17 H 3.873720 1.101447 2.464874 2.898797 3.645542 18 H 1.106820 3.868643 3.589732 4.444881 2.009454 19 H 1.106248 2.816284 3.131980 4.353959 2.066554 16 17 18 19 16 H 0.000000 17 H 1.766095 0.000000 18 H 3.844640 4.963453 0.000000 19 H 2.362917 3.875966 1.804278 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8078704 0.8572996 0.7076810 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3488411369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000493 -0.000227 -0.000047 Rot= 1.000000 0.000042 -0.000074 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708165578966E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.12D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001685888 0.000280666 0.001888522 2 6 -0.000013548 -0.000631942 -0.000557214 3 6 0.000967709 -0.001329921 -0.002598438 4 6 0.000449942 -0.001305001 -0.002180405 5 6 -0.000467637 -0.000655047 -0.000700789 6 6 -0.001867136 0.000199358 0.001706334 7 1 -0.000224240 0.000090778 0.000345871 8 1 0.000009828 -0.000051437 -0.000047797 9 1 -0.000048269 -0.000060794 -0.000071134 10 1 -0.000249976 0.000087756 0.000309055 11 6 0.000343809 -0.000454392 -0.002692306 12 6 -0.000239442 -0.001560340 -0.000346999 13 16 0.003428034 0.000431003 0.005972007 14 8 -0.002617831 0.004930889 -0.000421265 15 8 0.002621794 0.000507718 0.000061070 16 1 -0.000218807 -0.000285563 0.000089009 17 1 -0.000049694 -0.000171257 -0.000167547 18 1 0.000007028 -0.000131612 -0.000349417 19 1 -0.000145675 0.000109137 -0.000238555 ------------------------------------------------------------------- Cartesian Forces: Max 0.005972007 RMS 0.001498212 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 = 0.004549893 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26541 NET REACTION COORDINATE UP TO THIS POINT = 5.57151 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852963 0.150417 -0.685345 2 6 0 -1.940425 1.180712 -0.451703 3 6 0 -0.759204 0.911778 0.248275 4 6 0 -0.515523 -0.377702 0.765955 5 6 0 -1.464443 -1.392256 0.575721 6 6 0 -2.612253 -1.131355 -0.174281 7 1 0 -3.747443 0.339553 -1.275984 8 1 0 -2.128193 2.177984 -0.846273 9 1 0 -1.284940 -2.389755 0.971783 10 1 0 -3.321929 -1.934048 -0.372415 11 6 0 0.369936 1.891221 0.301183 12 6 0 0.832887 -0.655921 1.318201 13 16 0 1.988740 -0.287249 -0.088579 14 8 0 1.680592 -1.264048 -1.123488 15 8 0 1.529885 1.313699 -0.334557 16 1 0 1.093453 -0.019089 2.178897 17 1 0 0.963940 -1.698730 1.648732 18 1 0 0.193637 2.812668 -0.286526 19 1 0 0.659145 2.167072 1.332873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396002 0.000000 3 C 2.415604 1.399135 0.000000 4 C 2.801572 2.437559 1.410720 0.000000 5 C 2.428603 2.811107 2.431698 1.402127 0.000000 6 C 1.400739 2.423628 2.790472 2.418329 1.395721 7 H 1.088449 2.156919 3.402995 3.889637 3.411753 8 H 2.159217 1.088803 2.162277 3.425130 3.899903 9 H 3.414270 3.899257 3.420524 2.163961 1.088159 10 H 2.159364 3.408310 3.879632 3.404999 2.154705 11 C 3.793509 2.531685 1.495682 2.479529 3.771146 12 C 4.271986 3.767897 2.477333 1.483439 2.524122 13 S 4.897935 4.210120 3.017008 2.647592 3.686029 14 O 4.769255 4.420397 3.545216 3.029608 3.577009 15 O 4.548146 3.474833 2.396073 2.873266 4.137245 16 H 4.879223 4.190942 2.833047 2.171131 3.316413 17 H 4.841075 4.597646 3.427136 2.170995 2.672513 18 H 4.065515 2.691614 2.192556 3.433524 4.601531 19 H 4.524931 3.303843 2.182620 2.859566 4.213279 6 7 8 9 10 6 C 0.000000 7 H 2.160087 0.000000 8 H 3.411395 2.487258 0.000000 9 H 2.158423 4.308769 4.988050 0.000000 10 H 1.089593 2.483296 4.307941 2.482712 0.000000 11 C 4.272644 4.674178 2.763971 4.638435 5.358758 12 C 3.784512 5.357255 4.635079 2.758872 4.664149 13 S 4.678568 5.891231 4.858046 4.032603 5.567380 14 O 4.398536 5.662009 5.141135 3.801547 5.102767 15 O 4.812617 5.448434 3.793465 4.831701 5.838613 16 H 4.528448 5.958112 4.935360 3.568464 5.447189 17 H 4.053942 5.908104 5.551148 2.448109 4.744374 18 H 4.841585 4.756831 2.471242 5.552904 5.907445 19 H 4.883972 5.437277 3.538085 4.967346 5.964575 11 12 13 14 15 11 C 0.000000 12 C 2.781472 0.000000 13 S 2.741928 1.857673 0.000000 14 O 3.701787 2.655234 1.456066 0.000000 15 O 1.443322 2.663986 1.683474 2.699981 0.000000 16 H 2.774630 1.101929 2.452529 3.577765 2.878237 17 H 3.880268 1.101760 2.461858 2.896159 3.650815 18 H 1.107045 3.874907 3.587626 4.419406 2.008675 19 H 1.106400 2.828373 3.132418 4.341618 2.065613 16 17 18 19 16 H 0.000000 17 H 1.766081 0.000000 18 H 3.860936 4.969034 0.000000 19 H 2.384047 3.890642 1.804423 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8161988 0.8555971 0.7063802 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3667379560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000506 -0.000203 -0.000064 Rot= 1.000000 0.000072 -0.000074 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715278665725E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.95D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.10D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001632922 0.000251611 0.001764224 2 6 -0.000067904 -0.000639369 -0.000621429 3 6 0.000760980 -0.001175378 -0.002324654 4 6 0.000252921 -0.001100487 -0.001803610 5 6 -0.000514637 -0.000556282 -0.000598662 6 6 -0.001770747 0.000174359 0.001603798 7 1 -0.000207721 0.000082594 0.000326503 8 1 0.000012419 -0.000058569 -0.000072568 9 1 -0.000044675 -0.000054105 -0.000070039 10 1 -0.000226091 0.000078408 0.000285080 11 6 0.000298604 -0.000482900 -0.002428446 12 6 -0.000308151 -0.001183455 -0.000273999 13 16 0.003067359 0.000217448 0.004915950 14 8 -0.001858966 0.004450975 -0.000637059 15 8 0.002601683 0.000364817 0.000541419 16 1 -0.000189724 -0.000206091 0.000060198 17 1 -0.000045359 -0.000125817 -0.000115510 18 1 0.000020606 -0.000137657 -0.000326983 19 1 -0.000147675 0.000099899 -0.000224213 ------------------------------------------------------------------- Cartesian Forces: Max 0.004915950 RMS 0.001312032 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 = 0.005014012 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26547 NET REACTION COORDINATE UP TO THIS POINT = 5.83698 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.860841 0.151458 -0.677007 2 6 0 -1.940797 1.177790 -0.454842 3 6 0 -0.755777 0.906316 0.237439 4 6 0 -0.514583 -0.382622 0.757759 5 6 0 -1.466940 -1.394818 0.573188 6 6 0 -2.620752 -1.130488 -0.166642 7 1 0 -3.760582 0.344102 -1.258457 8 1 0 -2.127446 2.174689 -0.850970 9 1 0 -1.287466 -2.392775 0.968104 10 1 0 -3.335606 -1.930507 -0.356690 11 6 0 0.371141 1.888859 0.289808 12 6 0 0.831258 -0.661083 1.316793 13 16 0 1.994095 -0.286933 -0.080220 14 8 0 1.674910 -1.248745 -1.126385 15 8 0 1.539403 1.314838 -0.331829 16 1 0 1.083613 -0.028434 2.182996 17 1 0 0.961334 -1.705542 1.643230 18 1 0 0.194556 2.805596 -0.305535 19 1 0 0.650727 2.173356 1.321995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396137 0.000000 3 C 2.416055 1.399008 0.000000 4 C 2.801557 2.437083 1.410769 0.000000 5 C 2.428356 2.810640 2.431810 1.401995 0.000000 6 C 1.400535 2.423540 2.791055 2.418630 1.395887 7 H 1.088453 2.156954 3.403329 3.889700 3.411680 8 H 2.159073 1.088835 2.162148 3.424789 3.899471 9 H 3.413945 3.898789 3.420609 2.163864 1.088158 10 H 2.159301 3.408319 3.880216 3.405307 2.154889 11 C 3.794602 2.530846 1.496020 2.482562 3.773775 12 C 4.273998 3.768877 2.477988 1.483694 2.524486 13 S 4.911084 4.215344 3.014389 2.646664 3.692305 14 O 4.768181 4.405948 3.523144 3.015634 3.575068 15 O 4.564511 3.485069 2.399752 2.878791 4.147215 16 H 4.875520 4.190491 2.835895 2.170479 3.311164 17 H 4.841588 4.597594 3.427319 2.170831 2.671714 18 H 4.064221 2.689196 2.192080 3.434852 4.601760 19 H 4.518318 3.296104 2.181721 2.865194 4.216289 6 7 8 9 10 6 C 0.000000 7 H 2.160020 0.000000 8 H 3.411136 2.486810 0.000000 9 H 2.158395 4.308640 4.987617 0.000000 10 H 1.089571 2.483473 4.307737 2.482669 0.000000 11 C 4.275071 4.674883 2.761523 4.641493 5.361482 12 C 3.786462 5.359786 4.636241 2.758501 4.666341 13 S 4.692107 5.907855 4.862174 4.037597 5.584217 14 O 4.403159 5.665614 5.123833 3.804124 5.114929 15 O 4.828437 5.467249 3.801926 4.840187 5.856501 16 H 4.523013 5.953873 4.936557 3.562034 5.440348 17 H 4.054339 5.909088 5.551377 2.446464 4.744890 18 H 4.841282 4.755011 2.467233 5.553522 5.907227 19 H 4.882008 5.428126 3.527043 4.973066 5.962426 11 12 13 14 15 11 C 0.000000 12 C 2.787223 0.000000 13 S 2.739520 1.855755 0.000000 14 O 3.681029 2.650701 1.456510 0.000000 15 O 1.442487 2.669025 1.683961 2.687311 0.000000 16 H 2.787075 1.101924 2.453150 3.576422 2.887294 17 H 3.885846 1.101986 2.459537 2.896311 3.654821 18 H 1.107259 3.880104 3.585086 4.393509 2.007900 19 H 1.106580 2.840187 3.134305 4.330622 2.064445 16 17 18 19 16 H 0.000000 17 H 1.766066 0.000000 18 H 3.874911 4.973529 0.000000 19 H 2.403453 3.904550 1.804626 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8246340 0.8534918 0.7048816 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3662110723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000522 -0.000174 -0.000075 Rot= 1.000000 0.000100 -0.000074 0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721599085778E-01 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.04D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001530518 0.000224387 0.001621869 2 6 -0.000116165 -0.000616947 -0.000649265 3 6 0.000600373 -0.001034462 -0.002102899 4 6 0.000128706 -0.000930595 -0.001542567 5 6 -0.000541171 -0.000457319 -0.000465782 6 6 -0.001650079 0.000163902 0.001521828 7 1 -0.000187078 0.000073319 0.000301991 8 1 0.000010276 -0.000061125 -0.000084675 9 1 -0.000044562 -0.000044591 -0.000057148 10 1 -0.000203255 0.000071960 0.000266072 11 6 0.000233074 -0.000456311 -0.002185146 12 6 -0.000331376 -0.000917902 -0.000270499 13 16 0.002680454 0.000017143 0.004043639 14 8 -0.001208894 0.003957282 -0.000781719 15 8 0.002488541 0.000298470 0.000946368 16 1 -0.000162921 -0.000148498 0.000035713 17 1 -0.000042009 -0.000094266 -0.000080714 18 1 0.000028868 -0.000139410 -0.000304058 19 1 -0.000152267 0.000094962 -0.000213009 ------------------------------------------------------------------- Cartesian Forces: Max 0.004043639 RMS 0.001152967 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 = 0.005763281 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26550 NET REACTION COORDINATE UP TO THIS POINT = 6.10248 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869040 0.152459 -0.668488 2 6 0 -1.941430 1.174704 -0.458433 3 6 0 -0.752732 0.900940 0.226427 4 6 0 -0.514071 -0.387267 0.749818 5 6 0 -1.469847 -1.397156 0.571110 6 6 0 -2.629585 -1.129555 -0.158499 7 1 0 -3.774009 0.348562 -1.240594 8 1 0 -2.126796 2.171005 -0.856753 9 1 0 -1.290342 -2.395502 0.965025 10 1 0 -3.349532 -1.926911 -0.340204 11 6 0 0.372078 1.886438 0.278342 12 6 0 0.829384 -0.665662 1.315172 13 16 0 1.999314 -0.286945 -0.072515 14 8 0 1.670995 -1.233619 -1.130087 15 8 0 1.549516 1.315907 -0.327289 16 1 0 1.074118 -0.036047 2.185822 17 1 0 0.958596 -1.711273 1.638802 18 1 0 0.195864 2.797921 -0.325495 19 1 0 0.641028 2.180296 1.310950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396269 0.000000 3 C 2.416579 1.398923 0.000000 4 C 2.801566 2.436592 1.410806 0.000000 5 C 2.428096 2.810127 2.431934 1.401898 0.000000 6 C 1.400353 2.423454 2.791712 2.418973 1.396041 7 H 1.088453 2.156996 3.403731 3.889779 3.411593 8 H 2.158911 1.088869 2.162036 3.424429 3.898994 9 H 3.413614 3.898271 3.420684 2.163773 1.088157 10 H 2.159265 3.408335 3.880874 3.405655 2.155075 11 C 3.795789 2.530163 1.496362 2.485415 3.776294 12 C 4.275812 3.769620 2.478446 1.483914 2.524911 13 S 4.924341 4.220760 3.012340 2.646395 3.698906 14 O 4.769298 4.393263 3.502988 3.004143 3.575711 15 O 4.581884 3.496261 2.403985 2.884329 4.157449 16 H 4.871458 4.189455 2.838054 2.169748 3.306307 17 H 4.842301 4.597544 3.427404 2.170722 2.671324 18 H 4.063219 2.687105 2.191573 3.435947 4.601866 19 H 4.511194 3.288012 2.180713 2.870802 4.219161 6 7 8 9 10 6 C 0.000000 7 H 2.159969 0.000000 8 H 3.410873 2.486351 0.000000 9 H 2.158356 4.308508 4.987135 0.000000 10 H 1.089549 2.483679 4.307531 2.482633 0.000000 11 C 4.277502 4.675710 2.759311 4.644371 5.364198 12 C 3.788320 5.362072 4.637127 2.758294 4.668443 13 S 4.705751 5.924486 4.866347 4.042813 5.601009 14 O 4.410193 5.671294 5.107778 3.809066 5.129353 15 O 4.844962 5.487239 3.811403 4.848651 5.875092 16 H 4.517633 5.949166 4.937023 3.556408 5.433677 17 H 4.055087 5.910278 5.551534 2.445376 4.745833 18 H 4.841086 4.753594 2.463739 5.553908 5.907122 19 H 4.879683 5.418319 3.515662 4.978732 5.959868 11 12 13 14 15 11 C 0.000000 12 C 2.792375 0.000000 13 S 2.737625 1.854141 0.000000 14 O 3.661368 2.647675 1.456862 0.000000 15 O 1.441754 2.672617 1.684150 2.675691 0.000000 16 H 2.797729 1.101971 2.453370 3.575709 2.893011 17 H 3.890807 1.102150 2.457725 2.898691 3.657666 18 H 1.107462 3.884526 3.582294 4.367688 2.007173 19 H 1.106781 2.852187 3.137864 4.321378 2.063091 16 17 18 19 16 H 0.000000 17 H 1.766057 0.000000 18 H 3.887083 4.977254 0.000000 19 H 2.421806 3.918245 1.804878 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8330215 0.8510730 0.7032065 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3484073815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000539 -0.000146 -0.000082 Rot= 1.000000 0.000127 -0.000075 0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727240613735E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.97D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001402837 0.000198155 0.001468213 2 6 -0.000155352 -0.000580010 -0.000653187 3 6 0.000473509 -0.000906519 -0.001909826 4 6 0.000048318 -0.000786805 -0.001347086 5 6 -0.000554832 -0.000361673 -0.000326297 6 6 -0.001522515 0.000161446 0.001450548 7 1 -0.000165145 0.000063866 0.000273979 8 1 0.000006140 -0.000060840 -0.000089114 9 1 -0.000045827 -0.000034289 -0.000039274 10 1 -0.000181983 0.000067704 0.000250299 11 6 0.000165483 -0.000404803 -0.001964527 12 6 -0.000332329 -0.000741140 -0.000296860 13 16 0.002320543 -0.000128682 0.003305997 14 8 -0.000672743 0.003474437 -0.000862167 15 8 0.002320040 0.000270453 0.001269055 16 1 -0.000139009 -0.000110086 0.000016607 17 1 -0.000039814 -0.000073426 -0.000060200 18 1 0.000034476 -0.000139311 -0.000281093 19 1 -0.000156121 0.000091523 -0.000205066 ------------------------------------------------------------------- Cartesian Forces: Max 0.003474437 RMS 0.001017188 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 = 0.006820353 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26551 NET REACTION COORDINATE UP TO THIS POINT = 6.36799 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.877381 0.153410 -0.659948 2 6 0 -1.942319 1.171522 -0.462408 3 6 0 -0.750044 0.895687 0.215272 4 6 0 -0.513892 -0.391628 0.742043 5 6 0 -1.473155 -1.399206 0.569632 6 6 0 -2.638655 -1.128518 -0.149840 7 1 0 -3.787424 0.352839 -1.222775 8 1 0 -2.126353 2.167049 -0.863362 9 1 0 -1.293678 -2.397794 0.962940 10 1 0 -3.363635 -1.923201 -0.322905 11 6 0 0.372681 1.884078 0.266842 12 6 0 0.827342 -0.669893 1.313185 13 16 0 2.004354 -0.287229 -0.065492 14 8 0 1.668847 -1.218897 -1.134450 15 8 0 1.559991 1.316989 -0.320963 16 1 0 1.065065 -0.042506 2.187497 17 1 0 0.955687 -1.716323 1.634915 18 1 0 0.197476 2.789754 -0.346307 19 1 0 0.630029 2.187992 1.299729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396394 0.000000 3 C 2.417136 1.398876 0.000000 4 C 2.801557 2.436092 1.410828 0.000000 5 C 2.427824 2.809601 2.432076 1.401828 0.000000 6 C 1.400192 2.423378 2.792411 2.419313 1.396174 7 H 1.088451 2.157038 3.404165 3.889826 3.411484 8 H 2.158741 1.088902 2.161953 3.424060 3.898501 9 H 3.413285 3.897738 3.420754 2.163691 1.088155 10 H 2.159249 3.408359 3.881575 3.406004 2.155251 11 C 3.796980 2.529579 1.496692 2.488105 3.778722 12 C 4.277388 3.770220 2.478830 1.484097 2.525283 13 S 4.937497 4.226314 3.010785 2.646616 3.705799 14 O 4.772479 4.382495 3.484859 2.994987 3.578907 15 O 4.599902 3.508183 2.408590 2.889697 4.167835 16 H 4.867156 4.188104 2.839806 2.168947 3.301618 17 H 4.843005 4.597482 3.427462 2.170645 2.671079 18 H 4.062441 2.685308 2.191040 3.436822 4.601884 19 H 4.503530 3.279529 2.179610 2.876458 4.221896 6 7 8 9 10 6 C 0.000000 7 H 2.159926 0.000000 8 H 3.410620 2.485899 0.000000 9 H 2.158310 4.308375 4.986634 0.000000 10 H 1.089528 2.483893 4.307332 2.482611 0.000000 11 C 4.279895 4.676551 2.757283 4.647120 5.366865 12 C 3.789975 5.364060 4.637878 2.758086 4.670317 13 S 4.719366 5.940849 4.870608 4.048354 5.617649 14 O 4.419524 5.678824 5.093295 3.816463 5.145923 15 O 4.861935 5.507967 3.821770 4.857103 5.894144 16 H 4.512217 5.944148 4.937107 3.551139 5.427017 17 H 4.055879 5.911423 5.551660 2.444503 4.746830 18 H 4.840980 4.752491 2.460749 5.554126 5.907115 19 H 4.876964 5.407837 3.503861 4.984326 5.956862 11 12 13 14 15 11 C 0.000000 12 C 2.797198 0.000000 13 S 2.736307 1.852712 0.000000 14 O 3.643092 2.645837 1.457135 0.000000 15 O 1.441114 2.674868 1.684114 2.665395 0.000000 16 H 2.807140 1.102065 2.453184 3.575441 2.895782 17 H 3.895433 1.102269 2.456297 2.902655 3.659457 18 H 1.107655 3.888419 3.579314 4.342279 2.006521 19 H 1.106999 2.864720 3.143138 4.314077 2.061582 16 17 18 19 16 H 0.000000 17 H 1.766061 0.000000 18 H 3.898022 4.980447 0.000000 19 H 2.439776 3.932184 1.805175 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8412470 0.8484092 0.7013759 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3143952935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 -0.000076 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732298494049E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001266152 0.000174254 0.001311155 2 6 -0.000182576 -0.000538060 -0.000641973 3 6 0.000372904 -0.000793215 -0.001732153 4 6 -0.000005924 -0.000666141 -0.001188284 5 6 -0.000560709 -0.000273400 -0.000193901 6 6 -0.001397629 0.000163631 0.001382453 7 1 -0.000143840 0.000055069 0.000244271 8 1 0.000002029 -0.000059019 -0.000089300 9 1 -0.000047498 -0.000024395 -0.000020616 10 1 -0.000162466 0.000065011 0.000236081 11 6 0.000105992 -0.000346937 -0.001766444 12 6 -0.000320442 -0.000629004 -0.000334365 13 16 0.002007279 -0.000212694 0.002683148 14 8 -0.000246259 0.003021806 -0.000890542 15 8 0.002120103 0.000260642 0.001506330 16 1 -0.000117887 -0.000086433 0.000002594 17 1 -0.000038036 -0.000060454 -0.000050432 18 1 0.000038596 -0.000138629 -0.000258153 19 1 -0.000157485 0.000087967 -0.000199870 ------------------------------------------------------------------- Cartesian Forces: Max 0.003021806 RMS 0.000901811 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 = 0.008166633 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 6.63351 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.885724 0.154308 -0.651532 2 6 0 -1.943430 1.168284 -0.466706 3 6 0 -0.747687 0.890575 0.204050 4 6 0 -0.513986 -0.395714 0.734415 5 6 0 -1.476862 -1.400924 0.568842 6 6 0 -2.647893 -1.127342 -0.140686 7 1 0 -3.800590 0.356887 -1.205334 8 1 0 -2.126128 2.162895 -0.870623 9 1 0 -1.297551 -2.399570 0.962073 10 1 0 -3.377856 -1.919327 -0.304816 11 6 0 0.372930 1.881836 0.255354 12 6 0 0.825193 -0.673986 1.310736 13 16 0 2.009208 -0.287700 -0.059160 14 8 0 1.668389 -1.204735 -1.139317 15 8 0 1.570618 1.318134 -0.312970 16 1 0 1.056529 -0.048366 2.188187 17 1 0 0.952605 -1.721051 1.631069 18 1 0 0.199334 2.781161 -0.367849 19 1 0 0.617827 2.196455 1.288306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396505 0.000000 3 C 2.417708 1.398870 0.000000 4 C 2.801520 2.435589 1.410831 0.000000 5 C 2.427540 2.809070 2.432229 1.401782 0.000000 6 C 1.400054 2.423315 2.793137 2.419637 1.396278 7 H 1.088446 2.157076 3.404615 3.889833 3.411350 8 H 2.158566 1.088934 2.161901 3.423686 3.898001 9 H 3.412962 3.897198 3.420820 2.163618 1.088153 10 H 2.159251 3.408391 3.882304 3.406340 2.155411 11 C 3.798107 2.529041 1.497001 2.490653 3.781074 12 C 4.278723 3.770747 2.479226 1.484244 2.525530 13 S 4.950418 4.231942 3.009665 2.647251 3.712997 14 O 4.777538 4.373656 3.468773 2.988000 3.584536 15 O 4.618235 3.520599 2.413432 2.894799 4.178278 16 H 4.862760 4.186699 2.841409 2.168091 3.296932 17 H 4.843553 4.597384 3.427531 2.170575 2.670790 18 H 4.061824 2.683763 2.190486 3.437491 4.601832 19 H 4.495354 3.270664 2.178431 2.882210 4.224511 6 7 8 9 10 6 C 0.000000 7 H 2.159889 0.000000 8 H 3.410381 2.485461 0.000000 9 H 2.158256 4.308238 4.986121 0.000000 10 H 1.089507 2.484107 4.307144 2.482601 0.000000 11 C 4.282215 4.677322 2.755378 4.649774 5.369453 12 C 3.791370 5.365741 4.638590 2.757762 4.671884 13 S 4.732889 5.956758 4.874925 4.054328 5.634094 14 O 4.430975 5.687948 5.080501 3.826261 5.164457 15 O 4.879125 5.529031 3.832822 4.865537 5.913426 16 H 4.506726 5.939008 4.937134 3.545872 5.420270 17 H 4.056500 5.912349 5.551765 2.443593 4.747615 18 H 4.840939 4.751618 2.458212 5.554218 5.907186 19 H 4.873866 5.396727 3.491617 4.989845 5.953418 11 12 13 14 15 11 C 0.000000 12 C 2.801892 0.000000 13 S 2.735546 1.851411 0.000000 14 O 3.626326 2.644888 1.457344 0.000000 15 O 1.440558 2.675934 1.683890 2.656554 0.000000 16 H 2.815818 1.102197 2.452641 3.575450 2.896100 17 H 3.899925 1.102358 2.455154 2.907571 3.660311 18 H 1.107837 3.891965 3.576149 4.317483 2.005961 19 H 1.107226 2.878009 3.150021 4.308727 2.059937 16 17 18 19 16 H 0.000000 17 H 1.766085 0.000000 18 H 3.908238 4.983273 0.000000 19 H 2.457940 3.946697 1.805510 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8492349 0.8455563 0.6994137 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2655123281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000569 -0.000109 -0.000098 Rot= 1.000000 0.000171 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736852707051E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.67D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.35D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001130229 0.000153966 0.001157627 2 6 -0.000196708 -0.000496064 -0.000621240 3 6 0.000293845 -0.000695583 -0.001564363 4 6 -0.000043977 -0.000567267 -0.001051377 5 6 -0.000560993 -0.000195617 -0.000076021 6 6 -0.001279808 0.000168754 0.001313205 7 1 -0.000124192 0.000047441 0.000214542 8 1 -0.000000997 -0.000056467 -0.000087220 9 1 -0.000049113 -0.000015502 -0.000003490 10 1 -0.000144769 0.000063403 0.000222353 11 6 0.000058875 -0.000292734 -0.001589370 12 6 -0.000300815 -0.000560869 -0.000371866 13 16 0.001743437 -0.000243893 0.002164616 14 8 0.000080915 0.002613059 -0.000880849 15 8 0.001904067 0.000257738 0.001659988 16 1 -0.000099445 -0.000073117 -0.000007042 17 1 -0.000036090 -0.000052951 -0.000047712 18 1 0.000041687 -0.000137784 -0.000235270 19 1 -0.000155692 0.000083491 -0.000196512 ------------------------------------------------------------------- Cartesian Forces: Max 0.002613059 RMS 0.000803812 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 = 0.009773334 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 6.89906 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.893962 0.155165 -0.643354 2 6 0 -1.944705 1.165014 -0.471279 3 6 0 -0.745629 0.885601 0.192855 4 6 0 -0.514310 -0.399554 0.726955 5 6 0 -1.480967 -1.402294 0.568784 6 6 0 -2.657249 -1.125997 -0.131086 7 1 0 -3.813330 0.360702 -1.188533 8 1 0 -2.126066 2.158589 -0.878416 9 1 0 -1.302011 -2.400803 0.962525 10 1 0 -3.392146 -1.915239 -0.286015 11 6 0 0.372838 1.879726 0.243912 12 6 0 0.822991 -0.678112 1.307780 13 16 0 2.013890 -0.288266 -0.053496 14 8 0 1.669493 -1.191213 -1.144546 15 8 0 1.581201 1.319358 -0.303509 16 1 0 1.048552 -0.054099 2.188075 17 1 0 0.949382 -1.725756 1.626862 18 1 0 0.201395 2.772182 -0.389975 19 1 0 0.604603 2.205628 1.276645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396600 0.000000 3 C 2.418288 1.398903 0.000000 4 C 2.801465 2.435091 1.410813 0.000000 5 C 2.427244 2.808532 2.432388 1.401760 0.000000 6 C 1.399938 2.423258 2.793879 2.419947 1.396352 7 H 1.088441 2.157111 3.405076 3.889810 3.411192 8 H 2.158385 1.088965 2.161881 3.423313 3.897490 9 H 3.412642 3.896652 3.420878 2.163554 1.088153 10 H 2.159271 3.408425 3.883050 3.406663 2.155551 11 C 3.799122 2.528501 1.497284 2.493086 3.783357 12 C 4.279838 3.771248 2.479683 1.484360 2.525624 13 S 4.963020 4.237575 3.008919 2.648260 3.720526 14 O 4.784250 4.366637 3.454651 2.982991 3.592416 15 O 4.636586 3.533269 2.418401 2.899600 4.188695 16 H 4.858415 4.185449 2.843065 2.167198 3.292142 17 H 4.843866 4.597226 3.427627 2.170493 2.670347 18 H 4.061307 2.682415 2.189916 3.437975 4.601718 19 H 4.486730 3.261455 2.177199 2.888096 4.227029 6 7 8 9 10 6 C 0.000000 7 H 2.159858 0.000000 8 H 3.410155 2.485041 0.000000 9 H 2.158191 4.308095 4.985598 0.000000 10 H 1.089486 2.484319 4.306968 2.482597 0.000000 11 C 4.284440 4.677963 2.753526 4.652360 5.371936 12 C 3.792494 5.367139 4.639317 2.757263 4.673120 13 S 4.746299 5.972099 4.879224 4.060827 5.650339 14 O 4.444328 5.698397 5.069346 3.838319 5.184736 15 O 4.896321 5.550069 3.844303 4.873947 5.932716 16 H 4.501159 5.933922 4.937363 3.540358 5.413387 17 H 4.056832 5.912967 5.551841 2.442499 4.748039 18 H 4.840937 4.750889 2.456043 5.554211 5.907306 19 H 4.870432 5.385071 3.478944 4.995303 5.949576 11 12 13 14 15 11 C 0.000000 12 C 2.806598 0.000000 13 S 2.735268 1.850214 0.000000 14 O 3.611066 2.644568 1.457502 0.000000 15 O 1.440078 2.676009 1.683503 2.649171 0.000000 16 H 2.824188 1.102356 2.451806 3.575606 2.894493 17 H 3.904415 1.102427 2.454213 2.912902 3.660362 18 H 1.108008 3.895290 3.572771 4.293389 2.005502 19 H 1.107458 2.892166 3.158302 4.305193 2.058180 16 17 18 19 16 H 0.000000 17 H 1.766135 0.000000 18 H 3.918147 4.985836 0.000000 19 H 2.476724 3.961983 1.805874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8569445 0.8425611 0.6973461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2034587235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000577 -0.000102 -0.000110 Rot= 1.000000 0.000186 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.740968758560E-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 -0.001000364 0.000137917 0.001012713 2 6 -0.000198863 -0.000456172 -0.000594408 3 6 0.000232677 -0.000613369 -0.001405162 4 6 -0.000071112 -0.000488088 -0.000929375 5 6 -0.000556272 -0.000129890 0.000023622 6 6 -0.001170215 0.000175493 0.001241093 7 1 -0.000106609 0.000041146 0.000186095 8 1 -0.000002630 -0.000053645 -0.000083910 9 1 -0.000050383 -0.000007859 0.000011001 10 1 -0.000128800 0.000062525 0.000208615 11 6 0.000024894 -0.000246672 -0.001431128 12 6 -0.000276892 -0.000520624 -0.000402469 13 16 0.001523621 -0.000237320 0.001741249 14 8 0.000322486 0.002255666 -0.000846108 15 8 0.001682646 0.000255175 0.001736858 16 1 -0.000083592 -0.000066457 -0.000013174 17 1 -0.000033748 -0.000048941 -0.000048922 18 1 0.000043926 -0.000136730 -0.000212592 19 1 -0.000150772 0.000077845 -0.000193997 ------------------------------------------------------------------- Cartesian Forces: Max 0.002255666 RMS 0.000720010 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 = 0.011601910 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 7.16463 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.902017 0.156003 -0.635495 2 6 0 -1.946078 1.161722 -0.476082 3 6 0 -0.743830 0.880743 0.181777 4 6 0 -0.514834 -0.403192 0.719696 5 6 0 -1.485461 -1.403319 0.569459 6 6 0 -2.666685 -1.124457 -0.121100 7 1 0 -3.825527 0.364312 -1.172549 8 1 0 -2.126077 2.154163 -0.886659 9 1 0 -1.307084 -2.401499 0.964301 10 1 0 -3.406472 -1.910891 -0.266608 11 6 0 0.372443 1.877733 0.232540 12 6 0 0.820776 -0.682401 1.304318 13 16 0 2.018420 -0.288846 -0.048446 14 8 0 1.672001 -1.178331 -1.150021 15 8 0 1.591574 1.320658 -0.292828 16 1 0 1.041139 -0.060071 2.187340 17 1 0 0.946066 -1.730662 1.622010 18 1 0 0.203628 2.762840 -0.412538 19 1 0 0.590573 2.215409 1.264710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396676 0.000000 3 C 2.418875 1.398975 0.000000 4 C 2.801407 2.434605 1.410775 0.000000 5 C 2.426938 2.807982 2.432541 1.401764 0.000000 6 C 1.399842 2.423200 2.794626 2.420252 1.396398 7 H 1.088435 2.157141 3.405548 3.889774 3.411015 8 H 2.158196 1.088995 2.161888 3.422943 3.896966 9 H 3.412326 3.896096 3.420922 2.163497 1.088155 10 H 2.159306 3.408457 3.883804 3.406981 2.155672 11 C 3.799990 2.527916 1.497541 2.495436 3.785581 12 C 4.280769 3.771750 2.480223 1.484451 2.525563 13 S 4.975261 4.243144 3.008482 2.649622 3.728410 14 O 4.792372 4.361255 3.442341 2.979753 3.602332 15 O 4.654697 3.545959 2.423404 2.904104 4.199016 16 H 4.854231 4.184503 2.844912 2.166279 3.287181 17 H 4.843922 4.596997 3.427748 2.170386 2.669708 18 H 4.060830 2.681203 2.189332 3.438299 4.601545 19 H 4.477736 3.251955 2.175938 2.894139 4.229478 6 7 8 9 10 6 C 0.000000 7 H 2.159836 0.000000 8 H 3.409939 2.484639 0.000000 9 H 2.158112 4.307946 4.985063 0.000000 10 H 1.089466 2.484529 4.306801 2.482592 0.000000 11 C 4.286549 4.678426 2.751657 4.654901 5.374292 12 C 3.793365 5.368297 4.640087 2.756573 4.674037 13 S 4.759594 5.986814 4.883416 4.067915 5.666400 14 O 4.459348 5.709910 5.059671 3.852459 5.206530 15 O 4.913334 5.570771 3.855942 4.882319 5.951812 16 H 4.495528 5.929029 4.937970 3.534438 5.406352 17 H 4.056833 5.913255 5.551877 2.441165 4.748047 18 H 4.840940 4.750225 2.454139 5.554127 5.907442 19 H 4.866714 5.372963 3.465880 5.000718 5.945390 11 12 13 14 15 11 C 0.000000 12 C 2.811404 0.000000 13 S 2.735372 1.849110 0.000000 14 O 3.597201 2.644676 1.457620 0.000000 15 O 1.439662 2.675303 1.682980 2.643141 0.000000 16 H 2.832575 1.102534 2.450746 3.575817 2.891474 17 H 3.908987 1.102487 2.453406 2.918254 3.659759 18 H 1.108169 3.898480 3.569148 4.269991 2.005147 19 H 1.107691 2.907209 3.167715 4.303241 2.056333 16 17 18 19 16 H 0.000000 17 H 1.766213 0.000000 18 H 3.928055 4.988201 0.000000 19 H 2.496411 3.978129 1.806258 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8643648 0.8394634 0.6952008 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1302122574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000581 -0.000100 -0.000124 Rot= 1.000000 0.000198 -0.000075 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744698686603E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=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 -0.000879324 0.000125763 0.000879628 2 6 -0.000191503 -0.000419033 -0.000563433 3 6 0.000185961 -0.000544769 -0.001255005 4 6 -0.000090315 -0.000425679 -0.000819077 5 6 -0.000546245 -0.000076271 0.000103864 6 6 -0.001068426 0.000182720 0.001165839 7 1 -0.000091120 0.000036098 0.000159815 8 1 -0.000003027 -0.000050773 -0.000079879 9 1 -0.000051092 -0.000001492 0.000022462 10 1 -0.000114362 0.000062073 0.000194713 11 6 0.000002806 -0.000209840 -0.001289377 12 6 -0.000251217 -0.000496444 -0.000422660 13 16 0.001339604 -0.000208219 0.001402259 14 8 0.000493146 0.001951157 -0.000796555 15 8 0.001464094 0.000249452 0.001747753 16 1 -0.000070174 -0.000063718 -0.000016690 17 1 -0.000031053 -0.000046872 -0.000051789 18 1 0.000045414 -0.000135264 -0.000190369 19 1 -0.000143168 0.000071114 -0.000191498 ------------------------------------------------------------------- Cartesian Forces: Max 0.001951157 RMS 0.000647374 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 = 0.013605326 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 7.43023 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.909840 0.156844 -0.627999 2 6 0 -1.947484 1.158416 -0.481077 3 6 0 -0.742248 0.875970 0.170886 4 6 0 -0.515534 -0.406681 0.712665 5 6 0 -1.490326 -1.404019 0.570839 6 6 0 -2.676171 -1.122701 -0.110790 7 1 0 -3.837115 0.367762 -1.157483 8 1 0 -2.126064 2.149635 -0.895286 9 1 0 -1.312768 -2.401691 0.967339 10 1 0 -3.420808 -1.906243 -0.246706 11 6 0 0.371793 1.875822 0.221248 12 6 0 0.818578 -0.686943 1.300379 13 16 0 2.022823 -0.289379 -0.043933 14 8 0 1.675746 -1.166031 -1.155659 15 8 0 1.601599 1.322013 -0.281193 16 1 0 1.034266 -0.066545 2.186147 17 1 0 0.942706 -1.735922 1.616342 18 1 0 0.206008 2.753147 -0.435403 19 1 0 0.575962 2.225676 1.252464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396732 0.000000 3 C 2.419465 1.399080 0.000000 4 C 2.801364 2.434138 1.410716 0.000000 5 C 2.426628 2.807417 2.432680 1.401791 0.000000 6 C 1.399765 2.423137 2.795369 2.420561 1.396419 7 H 1.088429 2.157165 3.406029 3.889745 3.410824 8 H 2.158000 1.089025 2.161918 3.422582 3.896427 9 H 3.412014 3.895527 3.420950 2.163448 1.088158 10 H 2.159351 3.408481 3.884555 3.407300 2.155776 11 C 3.800687 2.527247 1.497774 2.497731 3.787751 12 C 4.281555 3.772272 2.480853 1.484523 2.525364 13 S 4.987125 4.248594 3.008290 2.651312 3.736654 14 O 4.801668 4.357282 3.431645 2.978079 3.614062 15 O 4.672362 3.558470 2.428363 2.908330 4.209181 16 H 4.850287 4.183951 2.847036 2.165345 3.282014 17 H 4.843732 4.596690 3.427886 2.170248 2.668873 18 H 4.060343 2.680071 2.188736 3.438487 4.601315 19 H 4.468448 3.242220 2.174672 2.900353 4.231884 6 7 8 9 10 6 C 0.000000 7 H 2.159823 0.000000 8 H 3.409727 2.484253 0.000000 9 H 2.158019 4.307791 4.984515 0.000000 10 H 1.089447 2.484738 4.306642 2.482580 0.000000 11 C 4.288528 4.678680 2.749711 4.657415 5.376505 12 C 3.794015 5.369261 4.640909 2.755706 4.674671 13 S 4.772781 6.000892 4.887418 4.075623 5.682295 14 O 4.475803 5.722251 5.051257 3.868487 5.229624 15 O 4.930008 5.590893 3.867497 4.890638 5.970543 16 H 4.489847 5.924426 4.939065 3.528027 5.399161 17 H 4.056513 5.913229 5.551863 2.439594 4.747653 18 H 4.840922 4.749557 2.452402 5.553982 5.907563 19 H 4.862763 5.360498 3.452471 5.006109 5.940912 11 12 13 14 15 11 C 0.000000 12 C 2.816364 0.000000 13 S 2.735748 1.848090 0.000000 14 O 3.584555 2.645068 1.457709 0.000000 15 O 1.439295 2.674022 1.682352 2.638286 0.000000 16 H 2.841212 1.102724 2.449522 3.576036 2.887511 17 H 3.913685 1.102542 2.452683 2.923374 3.658654 18 H 1.108320 3.901589 3.565254 4.247217 2.004894 19 H 1.107922 2.923099 3.177980 4.302587 2.054420 16 17 18 19 16 H 0.000000 17 H 1.766319 0.000000 18 H 3.938171 4.990403 0.000000 19 H 2.517157 3.995143 1.806651 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8715067 0.8362962 0.6930040 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0478488039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000206 -0.000074 0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748082985896E-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=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000768339 0.000116752 0.000759965 2 6 -0.000177842 -0.000384609 -0.000529464 3 6 0.000150517 -0.000487278 -0.001114641 4 6 -0.000103403 -0.000376429 -0.000718995 5 6 -0.000530690 -0.000033817 0.000165116 6 6 -0.000973305 0.000189232 0.001087951 7 1 -0.000077582 0.000032076 0.000136193 8 1 -0.000002554 -0.000047950 -0.000075360 9 1 -0.000051084 0.000003679 0.000030917 10 1 -0.000101196 0.000061771 0.000180656 11 6 -0.000009510 -0.000181440 -0.001161925 12 6 -0.000225576 -0.000480100 -0.000431486 13 16 0.001183298 -0.000169123 0.001135188 14 8 0.000606793 0.001696165 -0.000739324 15 8 0.001254871 0.000239354 0.001705831 16 1 -0.000058957 -0.000063019 -0.000018395 17 1 -0.000028168 -0.000045610 -0.000054866 18 1 0.000046251 -0.000133221 -0.000168876 19 1 -0.000133522 0.000063566 -0.000188484 ------------------------------------------------------------------- Cartesian Forces: Max 0.001705831 RMS 0.000583323 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 = 0.015747353 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 7.69585 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.917400 0.157710 -0.620885 2 6 0 -1.948870 1.155097 -0.486225 3 6 0 -0.740846 0.871253 0.160233 4 6 0 -0.516386 -0.410068 0.705885 5 6 0 -1.495535 -1.404420 0.572878 6 6 0 -2.685682 -1.120717 -0.100214 7 1 0 -3.848070 0.371100 -1.143364 8 1 0 -2.125948 2.145020 -0.904242 9 1 0 -1.319042 -2.401425 0.971541 10 1 0 -3.435130 -1.901264 -0.226413 11 6 0 0.370942 1.873954 0.210030 12 6 0 0.816415 -0.691797 1.296010 13 16 0 2.027120 -0.289828 -0.039867 14 8 0 1.680568 -1.154218 -1.161403 15 8 0 1.611175 1.323395 -0.268856 16 1 0 1.027890 -0.073689 2.184637 17 1 0 0.939341 -1.741635 1.609778 18 1 0 0.208521 2.743109 -0.458462 19 1 0 0.560976 2.236311 1.239873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396769 0.000000 3 C 2.420057 1.399214 0.000000 4 C 2.801349 2.433696 1.410638 0.000000 5 C 2.426318 2.806837 2.432800 1.401841 0.000000 6 C 1.399702 2.423061 2.796098 2.420880 1.396421 7 H 1.088424 2.157184 3.406517 3.889738 3.410627 8 H 2.157797 1.089056 2.161966 3.422232 3.895873 9 H 3.411706 3.894947 3.420957 2.163407 1.088164 10 H 2.159405 3.408491 3.885294 3.407625 2.155864 11 C 3.801198 2.526471 1.497986 2.499996 3.789872 12 C 4.282233 3.772821 2.481567 1.484580 2.525047 13 S 4.998614 4.253885 3.008285 2.653304 3.745246 14 O 4.811925 4.354494 3.422352 2.977772 3.627390 15 O 4.689428 3.570643 2.433218 2.912306 4.219139 16 H 4.846629 4.183840 2.849482 2.164405 3.276627 17 H 4.843327 4.596308 3.428030 2.170077 2.667863 18 H 4.059809 2.678971 2.188133 3.438563 4.601028 19 H 4.458935 3.232301 2.173418 2.906746 4.234269 6 7 8 9 10 6 C 0.000000 7 H 2.159821 0.000000 8 H 3.409516 2.483883 0.000000 9 H 2.157910 4.307633 4.983956 0.000000 10 H 1.089428 2.484946 4.306486 2.482556 0.000000 11 C 4.290368 4.678708 2.747642 4.659915 5.378563 12 C 3.794482 5.370076 4.641782 2.754683 4.675063 13 S 4.785866 6.014348 4.891176 4.083942 5.698043 14 O 4.493482 5.735220 5.043874 3.886210 5.253822 15 O 4.946220 5.610257 3.878771 4.898881 5.988774 16 H 4.484131 5.920170 4.940702 3.521086 5.391822 17 H 4.055910 5.912930 5.551791 2.437819 4.746901 18 H 4.840857 4.748836 2.450749 5.553790 5.907642 19 H 4.858627 5.347758 3.438768 5.011493 5.936193 11 12 13 14 15 11 C 0.000000 12 C 2.821503 0.000000 13 S 2.736298 1.847148 0.000000 14 O 3.572922 2.645652 1.457776 0.000000 15 O 1.438966 2.672349 1.681646 2.634392 0.000000 16 H 2.850258 1.102922 2.448182 3.576243 2.883000 17 H 3.918528 1.102597 2.452006 2.928125 3.657189 18 H 1.108464 3.904650 3.561072 4.224950 2.004739 19 H 1.108148 2.939765 3.188838 4.302940 2.052460 16 17 18 19 16 H 0.000000 17 H 1.766451 0.000000 18 H 3.948631 4.992459 0.000000 19 H 2.539032 4.012984 1.807045 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8783945 0.8330861 0.6907791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9583566598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000576 -0.000109 -0.000154 Rot= 1.000000 0.000212 -0.000073 0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751153139486E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.36D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000667835 0.000109829 0.000654138 2 6 -0.000160885 -0.000352525 -0.000493138 3 6 0.000123467 -0.000438166 -0.000984689 4 6 -0.000111661 -0.000336907 -0.000628351 5 6 -0.000509528 -0.000001042 0.000208822 6 6 -0.000883744 0.000194050 0.001008135 7 1 -0.000065797 0.000028824 0.000115409 8 1 -0.000001621 -0.000045199 -0.000070458 9 1 -0.000050272 0.000007786 0.000036611 10 1 -0.000089055 0.000061382 0.000166516 11 6 -0.000014365 -0.000159789 -0.001046886 12 6 -0.000201065 -0.000466169 -0.000429692 13 16 0.001047986 -0.000128856 0.000926880 14 8 0.000675515 0.001484157 -0.000678799 15 8 0.001059759 0.000225182 0.001624883 16 1 -0.000049649 -0.000063131 -0.000018948 17 1 -0.000025272 -0.000044396 -0.000057343 18 1 0.000046551 -0.000130560 -0.000148348 19 1 -0.000122528 0.000055531 -0.000184740 ------------------------------------------------------------------- Cartesian Forces: Max 0.001624883 RMS 0.000525859 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 = 0.018017301 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 7.96149 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.924689 0.158621 -0.614144 2 6 0 -1.950200 1.151768 -0.491492 3 6 0 -0.739589 0.866564 0.149850 4 6 0 -0.517374 -0.413393 0.699364 5 6 0 -1.501054 -1.404551 0.575514 6 6 0 -2.695195 -1.118498 -0.089428 7 1 0 -3.858402 0.374369 -1.130174 8 1 0 -2.125676 2.140328 -0.913471 9 1 0 -1.325861 -2.400746 0.976785 10 1 0 -3.449417 -1.895939 -0.205828 11 6 0 0.369938 1.872093 0.198871 12 6 0 0.814295 -0.696994 1.291266 13 16 0 2.031326 -0.290173 -0.036160 14 8 0 1.686321 -1.142784 -1.167215 15 8 0 1.620237 1.324774 -0.256037 16 1 0 1.021959 -0.081603 2.182922 17 1 0 0.935996 -1.747850 1.602298 18 1 0 0.211160 2.732724 -0.481642 19 1 0 0.545789 2.247212 1.226901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396786 0.000000 3 C 2.420647 1.399371 0.000000 4 C 2.801369 2.433281 1.410544 0.000000 5 C 2.426011 2.806242 2.432895 1.401913 0.000000 6 C 1.399653 2.422970 2.796806 2.421213 1.396405 7 H 1.088419 2.157197 3.407010 3.889763 3.410428 8 H 2.157586 1.089087 2.162028 3.421895 3.895304 9 H 3.411403 3.894354 3.420943 2.163374 1.088171 10 H 2.159463 3.408485 3.886013 3.407960 2.155940 11 C 3.801519 2.525571 1.498180 2.502252 3.791947 12 C 4.282833 3.773404 2.482357 1.484627 2.524633 13 S 5.009747 4.258998 3.008423 2.655569 3.754156 14 O 4.822961 4.352683 3.414261 2.978657 3.642112 15 O 4.705794 3.582372 2.437925 2.916058 4.228846 16 H 4.843275 4.184187 2.852271 2.163463 3.271016 17 H 4.842741 4.595853 3.428170 2.169873 2.666712 18 H 4.059201 2.677872 2.187524 3.438545 4.600684 19 H 4.449255 3.222240 2.172193 2.913319 4.236654 6 7 8 9 10 6 C 0.000000 7 H 2.159828 0.000000 8 H 3.409303 2.483528 0.000000 9 H 2.157787 4.307471 4.983385 0.000000 10 H 1.089409 2.485153 4.306332 2.482517 0.000000 11 C 4.292062 4.678504 2.745423 4.662408 5.380457 12 C 3.794799 5.370781 4.642703 2.753531 4.675253 13 S 4.798850 6.027220 4.894658 4.092832 5.713651 14 O 4.512194 5.748659 5.037313 3.905437 5.278949 15 O 4.961884 5.628754 3.889628 4.907020 6.006405 16 H 4.478388 5.916286 4.942897 3.513610 5.384342 17 H 4.055068 5.912400 5.551654 2.435885 4.745851 18 H 4.840728 4.748028 2.449125 5.553554 5.907657 19 H 4.854350 5.334814 3.424813 5.016887 5.931280 11 12 13 14 15 11 C 0.000000 12 C 2.826834 0.000000 13 S 2.736941 1.846274 0.000000 14 O 3.562098 2.646372 1.457827 0.000000 15 O 1.438661 2.670438 1.680891 2.631245 0.000000 16 H 2.859811 1.103123 2.446763 3.576437 2.878255 17 H 3.923521 1.102656 2.451349 2.932456 3.655491 18 H 1.108600 3.907677 3.556595 4.203055 2.004674 19 H 1.108370 2.957125 3.200074 4.304031 2.050473 16 17 18 19 16 H 0.000000 17 H 1.766605 0.000000 18 H 3.959511 4.994371 0.000000 19 H 2.562049 4.031589 1.807434 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8850587 0.8298542 0.6885448 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8635117848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000569 -0.000117 -0.000170 Rot= 1.000000 0.000216 -0.000072 0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.753934145298E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000577651 0.000104235 0.000561718 2 6 -0.000143272 -0.000322403 -0.000454960 3 6 0.000102583 -0.000395131 -0.000865340 4 6 -0.000115953 -0.000303992 -0.000546682 5 6 -0.000483191 0.000023585 0.000236839 6 6 -0.000798722 0.000196285 0.000927283 7 1 -0.000055569 0.000026112 0.000097426 8 1 -0.000000582 -0.000042506 -0.000065220 9 1 -0.000048638 0.000010965 0.000039889 10 1 -0.000077747 0.000060712 0.000152387 11 6 -0.000013884 -0.000142982 -0.000942744 12 6 -0.000178249 -0.000451298 -0.000418903 13 16 0.000928587 -0.000092731 0.000764701 14 8 0.000709232 0.001307210 -0.000617355 15 8 0.000881874 0.000208054 0.001517914 16 1 -0.000041943 -0.000063294 -0.000018850 17 1 -0.000022499 -0.000042781 -0.000058843 18 1 0.000046448 -0.000127366 -0.000128946 19 1 -0.000110823 0.000047326 -0.000180313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001517914 RMS 0.000473554 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 = 0.020443741 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 8.22714 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.931708 0.159590 -0.607754 2 6 0 -1.951454 1.148432 -0.496840 3 6 0 -0.738450 0.861887 0.139754 4 6 0 -0.518478 -0.416684 0.693104 5 6 0 -1.506840 -1.404440 0.578679 6 6 0 -2.704688 -1.116048 -0.078482 7 1 0 -3.868144 0.377605 -1.117856 8 1 0 -2.125225 2.135571 -0.922915 9 1 0 -1.333163 -2.399703 0.982936 10 1 0 -3.463639 -1.890265 -0.185042 11 6 0 0.368825 1.870209 0.187748 12 6 0 0.812221 -0.702543 1.286199 13 16 0 2.035455 -0.290411 -0.032730 14 8 0 1.692875 -1.131625 -1.173069 15 8 0 1.628751 1.326123 -0.242915 16 1 0 1.016420 -0.090329 2.181088 17 1 0 0.932687 -1.754580 1.593927 18 1 0 0.213928 2.721985 -0.504906 19 1 0 0.530533 2.258310 1.213512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396785 0.000000 3 C 2.421233 1.399549 0.000000 4 C 2.801429 2.432894 1.410435 0.000000 5 C 2.425709 2.805634 2.432964 1.402004 0.000000 6 C 1.399614 2.422861 2.797489 2.421563 1.396377 7 H 1.088415 2.157205 3.407505 3.889824 3.410231 8 H 2.157369 1.089118 2.162100 3.421572 3.894722 9 H 3.411103 3.893750 3.420907 2.163349 1.088180 10 H 2.159523 3.408460 3.886706 3.408306 2.156005 11 C 3.801653 2.524543 1.498358 2.504510 3.793979 12 C 4.283379 3.774021 2.483215 1.484667 2.524141 13 S 5.020544 4.263931 3.008669 2.658074 3.763341 14 O 4.834624 4.351676 3.407189 2.980575 3.658036 15 O 4.721408 3.593594 2.442456 2.919606 4.238269 16 H 4.840229 4.184986 2.855404 2.162525 3.265187 17 H 4.842003 4.595330 3.428296 2.169638 2.665449 18 H 4.058506 2.676754 2.186910 3.438443 4.600281 19 H 4.439454 3.212070 2.171008 2.920076 4.239062 6 7 8 9 10 6 C 0.000000 7 H 2.159845 0.000000 8 H 3.409087 2.483186 0.000000 9 H 2.157651 4.307308 4.982804 0.000000 10 H 1.089391 2.485358 4.306177 2.482464 0.000000 11 C 4.293611 4.678074 2.743041 4.664894 5.382185 12 C 3.794995 5.371407 4.643668 2.752271 4.675276 13 S 4.811728 6.039555 4.897864 4.102228 5.729115 14 O 4.531769 5.762444 5.031405 3.925976 5.304844 15 O 4.976940 5.646331 3.899992 4.915020 6.023365 16 H 4.472628 5.912779 4.945644 3.505612 5.376734 17 H 4.054031 5.911680 5.551449 2.433838 4.744557 18 H 4.840522 4.747118 2.447498 5.553274 5.907593 19 H 4.849969 5.321719 3.410635 5.022312 5.926216 11 12 13 14 15 11 C 0.000000 12 C 2.832357 0.000000 13 S 2.737617 1.845461 0.000000 14 O 3.551892 2.647199 1.457866 0.000000 15 O 1.438372 2.668407 1.680110 2.628654 0.000000 16 H 2.869929 1.103327 2.445293 3.576627 2.873513 17 H 3.928661 1.102720 2.450694 2.936363 3.653659 18 H 1.108731 3.910677 3.551822 4.181391 2.004693 19 H 1.108586 2.975110 3.211524 4.305632 2.048471 16 17 18 19 16 H 0.000000 17 H 1.766777 0.000000 18 H 3.970852 4.996133 0.000000 19 H 2.586193 4.050893 1.807814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8915310 0.8266176 0.6863156 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7648269008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000560 -0.000127 -0.000186 Rot= 1.000000 0.000219 -0.000070 0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756446593459E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.88D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000497425 0.000099072 0.000481864 2 6 -0.000126560 -0.000293780 -0.000415266 3 6 0.000085980 -0.000356174 -0.000756639 4 6 -0.000117025 -0.000275591 -0.000473562 5 6 -0.000452046 0.000041566 0.000251319 6 6 -0.000717741 0.000195588 0.000846097 7 1 -0.000046719 0.000023761 0.000082078 8 1 0.000000310 -0.000039837 -0.000059694 9 1 -0.000046226 0.000013338 0.000041124 10 1 -0.000067145 0.000059621 0.000138373 11 6 -0.000009766 -0.000129267 -0.000848331 12 6 -0.000157305 -0.000433635 -0.000401025 13 16 0.000821490 -0.000063262 0.000637521 14 8 0.000715782 0.001157430 -0.000556179 15 8 0.000722734 0.000189398 0.001396183 16 1 -0.000035551 -0.000063062 -0.000018453 17 1 -0.000019925 -0.000040543 -0.000059250 18 1 0.000046078 -0.000123827 -0.000110736 19 1 -0.000098938 0.000039204 -0.000175425 ------------------------------------------------------------------- Cartesian Forces: Max 0.001396183 RMS 0.000425429 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 = 0.023093693 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 8.49280 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.938473 0.160625 -0.601679 2 6 0 -1.952630 1.145096 -0.502229 3 6 0 -0.737412 0.857211 0.129947 4 6 0 -0.519684 -0.419959 0.687097 5 6 0 -1.512847 -1.404116 0.582299 6 6 0 -2.714135 -1.113377 -0.067423 7 1 0 -3.877341 0.380835 -1.106329 8 1 0 -2.124599 2.130763 -0.932504 9 1 0 -1.340873 -2.398338 0.989857 10 1 0 -3.477760 -1.884256 -0.164145 11 6 0 0.367639 1.868279 0.176626 12 6 0 0.810194 -0.708436 1.280855 13 16 0 2.039515 -0.290547 -0.029510 14 8 0 1.700115 -1.120654 -1.178943 15 8 0 1.636709 1.327420 -0.229617 16 1 0 1.011224 -0.099871 2.179195 17 1 0 0.929418 -1.761812 1.584710 18 1 0 0.216832 2.710873 -0.528258 19 1 0 0.515307 2.269567 1.199657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396768 0.000000 3 C 2.421813 1.399743 0.000000 4 C 2.801528 2.432535 1.410313 0.000000 5 C 2.425413 2.805012 2.433006 1.402113 0.000000 6 C 1.399585 2.422735 2.798143 2.421929 1.396338 7 H 1.088411 2.157208 3.408001 3.889924 3.410036 8 H 2.157146 1.089150 2.162180 3.421263 3.894128 9 H 3.410808 3.893135 3.420849 2.163331 1.088190 10 H 2.159585 3.408416 3.887369 3.408664 2.156060 11 C 3.801607 2.523388 1.498524 2.506782 3.795967 12 C 4.283889 3.774674 2.484134 1.484703 2.523583 13 S 5.031033 4.268695 3.009003 2.660785 3.772747 14 O 4.846794 4.351335 3.400982 2.983386 3.674977 15 O 4.736257 3.604291 2.446800 2.922966 4.247375 16 H 4.837481 4.186216 2.858872 2.161595 3.259151 17 H 4.841141 4.594740 3.428402 2.169373 2.664101 18 H 4.057722 2.675613 2.186293 3.438263 4.599811 19 H 4.429565 3.201806 2.169870 2.927024 4.241519 6 7 8 9 10 6 C 0.000000 7 H 2.159871 0.000000 8 H 3.408865 2.482855 0.000000 9 H 2.157503 4.307142 4.982214 0.000000 10 H 1.089373 2.485561 4.306019 2.482396 0.000000 11 C 4.295016 4.677427 2.740495 4.667374 5.383748 12 C 3.795092 5.371978 4.644676 2.750916 4.675160 13 S 4.824487 6.051403 4.900815 4.112045 5.744420 14 O 4.552047 5.776484 5.026021 3.947630 5.331350 15 O 4.991356 5.662985 3.909840 4.922843 6.039614 16 H 4.466854 5.909637 4.948917 3.497118 5.369008 17 H 4.052838 5.910801 5.551174 2.431715 4.743069 18 H 4.840230 4.746104 2.445862 5.552941 5.907436 19 H 4.845523 5.308506 3.396245 5.027798 5.921046 11 12 13 14 15 11 C 0.000000 12 C 2.838069 0.000000 13 S 2.738283 1.844700 0.000000 14 O 3.542144 2.648111 1.457898 0.000000 15 O 1.438090 2.666339 1.679319 2.626463 0.000000 16 H 2.880642 1.103530 2.443792 3.576823 2.868931 17 H 3.933937 1.102790 2.450029 2.939870 3.651766 18 H 1.108858 3.913648 3.546751 4.159822 2.004789 19 H 1.108797 2.993668 3.223080 4.307564 2.046463 16 17 18 19 16 H 0.000000 17 H 1.766962 0.000000 18 H 3.982667 4.997732 0.000000 19 H 2.611448 4.070844 1.808184 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8978409 0.8233908 0.6841017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6635588372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000549 -0.000137 -0.000202 Rot= 1.000000 0.000220 -0.000069 0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758708159764E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000426444 0.000094068 0.000413399 2 6 -0.000111927 -0.000266399 -0.000374556 3 6 0.000072525 -0.000320069 -0.000658196 4 6 -0.000115335 -0.000249948 -0.000408571 5 6 -0.000417025 0.000054061 0.000254281 6 6 -0.000640354 0.000191637 0.000765471 7 1 -0.000039080 0.000021651 0.000069128 8 1 0.000000906 -0.000037153 -0.000053936 9 1 -0.000043124 0.000015001 0.000040679 10 1 -0.000057181 0.000058024 0.000124583 11 6 -0.000003278 -0.000117234 -0.000762745 12 6 -0.000138189 -0.000412377 -0.000377889 13 16 0.000724226 -0.000041059 0.000536205 14 8 0.000701260 0.001027951 -0.000495858 15 8 0.000582514 0.000170539 0.001268687 16 1 -0.000030225 -0.000062203 -0.000017985 17 1 -0.000017580 -0.000037622 -0.000058593 18 1 0.000045578 -0.000120196 -0.000093694 19 1 -0.000087267 0.000031329 -0.000170413 ------------------------------------------------------------------- Cartesian Forces: Max 0.001268687 RMS 0.000380832 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 = 0.026087661 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 8.75847 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.945002 0.161732 -0.595876 2 6 0 -1.953739 1.141770 -0.507616 3 6 0 -0.736458 0.852534 0.120424 4 6 0 -0.520974 -0.423225 0.681327 5 6 0 -1.519023 -1.403602 0.586297 6 6 0 -2.723509 -1.110500 -0.056299 7 1 0 -3.886053 0.384078 -1.095492 8 1 0 -2.123826 2.125923 -0.942162 9 1 0 -1.348903 -2.396694 0.997404 10 1 0 -3.491739 -1.877939 -0.143221 11 6 0 0.366408 1.866291 0.165459 12 6 0 0.808211 -0.714653 1.275278 13 16 0 2.043511 -0.290595 -0.026444 14 8 0 1.707932 -1.109807 -1.184815 15 8 0 1.644123 1.328647 -0.216228 16 1 0 1.006326 -0.110201 2.177283 17 1 0 0.926190 -1.769515 1.574709 18 1 0 0.219889 2.699359 -0.551739 19 1 0 0.500169 2.280983 1.185277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396734 0.000000 3 C 2.422387 1.399951 0.000000 4 C 2.801665 2.432201 1.410179 0.000000 5 C 2.425122 2.804379 2.433022 1.402238 0.000000 6 C 1.399563 2.422592 2.798768 2.422312 1.396290 7 H 1.088407 2.157205 3.408496 3.890061 3.409845 8 H 2.156917 1.089183 2.162267 3.420965 3.893523 9 H 3.410515 3.892510 3.420770 2.163320 1.088201 10 H 2.159647 3.408353 3.888003 3.409034 2.156108 11 C 3.801393 2.522110 1.498681 2.509073 3.797914 12 C 4.284375 3.775365 2.485109 1.484737 2.522967 13 S 5.041241 4.273313 3.009409 2.663666 3.782312 14 O 4.859367 4.351555 3.395508 2.986955 3.692748 15 O 4.750356 3.614476 2.450955 2.926141 4.256139 16 H 4.835013 4.187851 2.862660 2.160675 3.252923 17 H 4.840174 4.594088 3.428482 2.169082 2.662690 18 H 4.056850 2.674451 2.185673 3.438002 4.599264 19 H 4.419608 3.191450 2.168784 2.934184 4.244063 6 7 8 9 10 6 C 0.000000 7 H 2.159905 0.000000 8 H 3.408637 2.482535 0.000000 9 H 2.157343 4.306975 4.981615 0.000000 10 H 1.089356 2.485764 4.305857 2.482314 0.000000 11 C 4.296283 4.676577 2.737791 4.669846 5.385150 12 C 3.795107 5.372511 4.645724 2.749475 4.674927 13 S 4.837108 6.062819 4.903550 4.122183 5.759539 14 O 4.572878 5.790711 5.021076 3.970188 5.358314 15 O 5.005119 5.678746 3.919192 4.930443 6.055130 16 H 4.461071 5.906838 4.952680 3.488161 5.361178 17 H 4.051518 5.909790 5.550827 2.429544 4.741428 18 H 4.839843 4.744992 2.444229 5.552541 5.907176 19 H 4.841050 5.295195 3.381625 5.033391 5.915815 11 12 13 14 15 11 C 0.000000 12 C 2.843969 0.000000 13 S 2.738915 1.843982 0.000000 14 O 3.532716 2.649094 1.457924 0.000000 15 O 1.437811 2.664284 1.678533 2.624555 0.000000 16 H 2.891963 1.103732 2.442275 3.577032 2.864604 17 H 3.939343 1.102865 2.449347 2.943010 3.649862 18 H 1.108984 3.916580 3.541378 4.138213 2.004959 19 H 1.109005 3.012777 3.234685 4.309696 2.044454 16 17 18 19 16 H 0.000000 17 H 1.767156 0.000000 18 H 3.994956 4.999148 0.000000 19 H 2.637807 4.091416 1.808542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9040144 0.8201862 0.6819100 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5607525855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000538 -0.000148 -0.000218 Rot= 1.000000 0.000222 -0.000068 0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760734611807E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000363936 0.000088962 0.000355064 2 6 -0.000099731 -0.000240056 -0.000333326 3 6 0.000061380 -0.000285920 -0.000569519 4 6 -0.000111328 -0.000226093 -0.000351182 5 6 -0.000378995 0.000062060 0.000247755 6 6 -0.000566469 0.000184501 0.000686168 7 1 -0.000032498 0.000019707 0.000058309 8 1 0.000001146 -0.000034421 -0.000048027 9 1 -0.000039455 0.000016033 0.000038893 10 1 -0.000047835 0.000055884 0.000111129 11 6 0.000004758 -0.000105868 -0.000685264 12 6 -0.000120753 -0.000387450 -0.000351059 13 16 0.000635152 -0.000025622 0.000453739 14 8 0.000670448 0.000913415 -0.000436801 15 8 0.000460324 0.000152567 0.001142037 16 1 -0.000025761 -0.000060631 -0.000017574 17 1 -0.000015463 -0.000034063 -0.000056974 18 1 0.000045084 -0.000116766 -0.000077701 19 1 -0.000076069 0.000023761 -0.000165667 ------------------------------------------------------------------- Cartesian Forces: Max 0.001142037 RMS 0.000339334 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 = 0.029604181 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 9.02415 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.951318 0.162912 -0.590294 2 6 0 -1.954799 1.138464 -0.512953 3 6 0 -0.735580 0.847860 0.111173 4 6 0 -0.522330 -0.426483 0.675771 5 6 0 -1.525311 -1.402924 0.590593 6 6 0 -2.732780 -1.107441 -0.045156 7 1 0 -3.894340 0.387348 -1.085231 8 1 0 -2.122952 2.121076 -0.951802 9 1 0 -1.357156 -2.394812 1.005430 10 1 0 -3.505528 -1.871351 -0.122356 11 6 0 0.365157 1.864237 0.154191 12 6 0 0.806273 -0.721167 1.269502 13 16 0 2.047446 -0.290570 -0.023490 14 8 0 1.716223 -1.099038 -1.190660 15 8 0 1.651017 1.329793 -0.202786 16 1 0 1.001690 -0.121271 2.175374 17 1 0 0.922999 -1.777643 1.563996 18 1 0 0.223123 2.687396 -0.575436 19 1 0 0.485150 2.292595 1.170289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396687 0.000000 3 C 2.422954 1.400171 0.000000 4 C 2.801837 2.431890 1.410034 0.000000 5 C 2.424837 2.803734 2.433012 1.402378 0.000000 6 C 1.399547 2.422432 2.799366 2.422712 1.396234 7 H 1.088404 2.157197 3.408991 3.890232 3.409657 8 H 2.156683 1.089215 2.162359 3.420678 3.892907 9 H 3.410226 3.891876 3.420669 2.163315 1.088213 10 H 2.159708 3.408271 3.888606 3.409417 2.156149 11 C 3.801022 2.520719 1.498831 2.511389 3.799823 12 C 4.284849 3.776094 2.486138 1.484769 2.522299 13 S 5.051193 4.277811 3.009882 2.666680 3.791967 14 O 4.872258 4.352252 3.390651 2.991156 3.711165 15 O 4.763745 3.624185 2.454929 2.929130 4.264534 16 H 4.832800 4.189852 2.866749 2.159768 3.246521 17 H 4.839117 4.593377 3.428534 2.168767 2.661231 18 H 4.055898 2.673282 2.185047 3.437653 4.598625 19 H 4.409593 3.180986 2.167756 2.941589 4.246747 6 7 8 9 10 6 C 0.000000 7 H 2.159947 0.000000 8 H 3.408404 2.482223 0.000000 9 H 2.157173 4.306806 4.981008 0.000000 10 H 1.089338 2.485965 4.305690 2.482219 0.000000 11 C 4.297421 4.675541 2.734936 4.672309 5.386399 12 C 3.795053 5.373019 4.646815 2.747953 4.674592 13 S 4.849568 6.073853 4.906120 4.132533 5.774440 14 O 4.594113 5.805073 5.016517 3.993432 5.385575 15 O 5.018230 5.693672 3.928103 4.937770 6.069905 16 H 4.455284 5.904350 4.956888 3.478781 5.353257 17 H 4.050094 5.908667 5.550411 2.427345 4.739664 18 H 4.839354 4.743797 2.442629 5.552049 5.906800 19 H 4.836592 5.281787 3.366732 5.039152 5.910574 11 12 13 14 15 11 C 0.000000 12 C 2.850056 0.000000 13 S 2.739500 1.843299 0.000000 14 O 3.523493 2.650130 1.457949 0.000000 15 O 1.437533 2.662267 1.677760 2.622855 0.000000 16 H 2.903893 1.103933 2.440752 3.577257 2.860570 17 H 3.944874 1.102947 2.448648 2.945817 3.647970 18 H 1.109108 3.919459 3.535686 4.116422 2.005202 19 H 1.109209 3.032446 3.246324 4.311936 2.042442 16 17 18 19 16 H 0.000000 17 H 1.767355 0.000000 18 H 4.007709 5.000357 0.000000 19 H 2.665287 4.112609 1.808890 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9100739 0.8170158 0.6797455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4573022002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000527 -0.000158 -0.000236 Rot= 1.000000 0.000223 -0.000067 0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762540504033E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000309045 0.000083709 0.000305551 2 6 -0.000089926 -0.000214671 -0.000292163 3 6 0.000052048 -0.000253237 -0.000489968 4 6 -0.000105390 -0.000203455 -0.000300773 5 6 -0.000338985 0.000066345 0.000233685 6 6 -0.000496146 0.000174411 0.000608958 7 1 -0.000026825 0.000017891 0.000049340 8 1 0.000001044 -0.000031619 -0.000042068 9 1 -0.000035367 0.000016495 0.000036082 10 1 -0.000039120 0.000053203 0.000098122 11 6 0.000013871 -0.000094533 -0.000615247 12 6 -0.000104841 -0.000359256 -0.000321806 13 16 0.000553222 -0.000015929 0.000385062 14 8 0.000627209 0.000810075 -0.000379474 15 8 0.000354554 0.000136281 0.001020644 16 1 -0.000021997 -0.000058353 -0.000017276 17 1 -0.000013553 -0.000029978 -0.000054527 18 1 0.000044725 -0.000113843 -0.000062551 19 1 -0.000065479 0.000016462 -0.000161591 ------------------------------------------------------------------- Cartesian Forces: Max 0.001020644 RMS 0.000300669 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 = 0.033914203 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 9.28984 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957448 0.164169 -0.584878 2 6 0 -1.955836 1.135194 -0.518191 3 6 0 -0.734769 0.843199 0.102180 4 6 0 -0.523731 -0.429727 0.670406 5 6 0 -1.531651 -1.402106 0.595102 6 6 0 -2.741916 -1.104227 -0.034040 7 1 0 -3.902269 0.390656 -1.075424 8 1 0 -2.122035 2.116249 -0.961329 9 1 0 -1.365531 -2.392734 1.013786 10 1 0 -3.519071 -1.864541 -0.101639 11 6 0 0.363905 1.862119 0.142753 12 6 0 0.804378 -0.727944 1.263560 13 16 0 2.051318 -0.290489 -0.020615 14 8 0 1.724885 -1.088318 -1.196452 15 8 0 1.657427 1.330851 -0.189297 16 1 0 0.997281 -0.133017 2.173482 17 1 0 0.919840 -1.786141 1.552647 18 1 0 0.226567 2.674915 -0.599470 19 1 0 0.470256 2.304477 1.154583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396625 0.000000 3 C 2.423516 1.400402 0.000000 4 C 2.802040 2.431598 1.409879 0.000000 5 C 2.424555 2.803078 2.432979 1.402531 0.000000 6 C 1.399538 2.422257 2.799940 2.423126 1.396170 7 H 1.088402 2.157184 3.409487 3.890433 3.409469 8 H 2.156443 1.089248 2.162455 3.420399 3.892280 9 H 3.409938 3.891232 3.420548 2.163315 1.088226 10 H 2.159770 3.408171 3.889182 3.409810 2.156185 11 C 3.800509 2.519220 1.498976 2.513737 3.801699 12 C 4.285315 3.776864 2.487221 1.484802 2.521580 13 S 5.060913 4.282224 3.010417 2.669789 3.801640 14 O 4.885385 4.353361 3.386310 2.995859 3.730034 15 O 4.776473 3.633473 2.458732 2.931923 4.272534 16 H 4.830813 4.192179 2.871113 2.158878 3.239964 17 H 4.837983 4.592611 3.428559 2.168433 2.659733 18 H 4.054875 2.672122 2.184414 3.437199 4.597873 19 H 4.399523 3.170382 2.166789 2.949290 4.249636 6 7 8 9 10 6 C 0.000000 7 H 2.159995 0.000000 8 H 3.408164 2.481918 0.000000 9 H 2.156994 4.306634 4.980391 0.000000 10 H 1.089320 2.486165 4.305516 2.482114 0.000000 11 C 4.298440 4.674334 2.731937 4.674764 5.387506 12 C 3.794938 5.373513 4.647952 2.746347 4.674167 13 S 4.861835 6.084552 4.908585 4.142979 5.789079 14 O 4.615600 5.819525 5.012317 4.017129 5.412967 15 O 5.030698 5.707837 3.936650 4.944771 6.083941 16 H 4.449494 5.902136 4.961489 3.469019 5.345258 17 H 4.048584 5.907447 5.549930 2.425128 4.737798 18 H 4.838752 4.742537 2.441103 5.551436 5.906294 19 H 4.832198 5.268265 3.351490 5.045169 5.905382 11 12 13 14 15 11 C 0.000000 12 C 2.856335 0.000000 13 S 2.740032 1.842642 0.000000 14 O 3.514373 2.651200 1.457973 0.000000 15 O 1.437255 2.660286 1.677005 2.621314 0.000000 16 H 2.916435 1.104132 2.439232 3.577495 2.856821 17 H 3.950527 1.103034 2.447932 2.948321 3.646099 18 H 1.109232 3.922269 3.529647 4.094297 2.005520 19 H 1.109410 3.052718 3.258020 4.314223 2.040425 16 17 18 19 16 H 0.000000 17 H 1.767556 0.000000 18 H 4.020914 5.001326 0.000000 19 H 2.693936 4.134458 1.809229 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9160381 0.8138914 0.6776116 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3540157260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000515 -0.000167 -0.000256 Rot= 1.000000 0.000224 -0.000066 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764139720354E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.88D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000260915 0.000078352 0.000263562 2 6 -0.000082158 -0.000190262 -0.000251713 3 6 0.000044244 -0.000221791 -0.000418849 4 6 -0.000097906 -0.000181782 -0.000256655 5 6 -0.000298088 0.000067575 0.000213963 6 6 -0.000429594 0.000161756 0.000534603 7 1 -0.000021924 0.000016187 0.000041944 8 1 0.000000658 -0.000028741 -0.000036174 9 1 -0.000031021 0.000016441 0.000032544 10 1 -0.000031077 0.000050017 0.000085674 11 6 0.000023835 -0.000082904 -0.000552066 12 6 -0.000090320 -0.000328506 -0.000291137 13 16 0.000477816 -0.000010787 0.000326720 14 8 0.000574816 0.000715617 -0.000324486 15 8 0.000263192 0.000122223 0.000907088 16 1 -0.000018809 -0.000055442 -0.000017096 17 1 -0.000011825 -0.000025518 -0.000051400 18 1 0.000044615 -0.000111728 -0.000047950 19 1 -0.000055538 0.000009292 -0.000158574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000907088 RMS 0.000264702 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 = 0.039345651 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 9.55552 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.963414 0.165502 -0.579573 2 6 0 -1.956881 1.131979 -0.523274 3 6 0 -0.734019 0.838562 0.093428 4 6 0 -0.525155 -0.432950 0.665204 5 6 0 -1.537982 -1.401173 0.599740 6 6 0 -2.750879 -1.100890 -0.022999 7 1 0 -3.909900 0.394014 -1.065946 8 1 0 -2.121140 2.111478 -0.970638 9 1 0 -1.373921 -2.390504 1.022322 10 1 0 -3.532309 -1.857568 -0.081158 11 6 0 0.362672 1.859938 0.131062 12 6 0 0.802528 -0.734944 1.257484 13 16 0 2.055126 -0.290371 -0.017792 14 8 0 1.733812 -1.077629 -1.202166 15 8 0 1.663389 1.331814 -0.175738 16 1 0 0.993071 -0.145365 2.171613 17 1 0 0.916707 -1.794951 1.540743 18 1 0 0.230268 2.661825 -0.624001 19 1 0 0.455481 2.316733 1.138018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396552 0.000000 3 C 2.424075 1.400645 0.000000 4 C 2.802270 2.431321 1.409714 0.000000 5 C 2.424274 2.802409 2.432925 1.402697 0.000000 6 C 1.399533 2.422068 2.800492 2.423554 1.396099 7 H 1.088399 2.157166 3.409984 3.890661 3.409282 8 H 2.156196 1.089281 2.162557 3.420125 3.891642 9 H 3.409650 3.890578 3.420407 2.163320 1.088240 10 H 2.159831 3.408054 3.889734 3.410215 2.156214 11 C 3.799864 2.517620 1.499119 2.516124 3.803550 12 C 4.285779 3.777677 2.488358 1.484837 2.520809 13 S 5.070420 4.286583 3.011011 2.672950 3.811253 14 O 4.898666 4.354823 3.382387 3.000936 3.749158 15 O 4.788598 3.642399 2.462379 2.934502 4.280113 16 H 4.829020 4.194788 2.875727 2.158005 3.233275 17 H 4.836781 4.591796 3.428558 2.168083 2.658204 18 H 4.053790 2.670992 2.183768 3.436618 4.596978 19 H 4.389391 3.159592 2.165887 2.957356 4.252818 6 7 8 9 10 6 C 0.000000 7 H 2.160048 0.000000 8 H 3.407917 2.481617 0.000000 9 H 2.156806 4.306459 4.979765 0.000000 10 H 1.089301 2.486364 4.305334 2.482001 0.000000 11 C 4.299354 4.672968 2.728798 4.677217 5.388485 12 C 3.794767 5.373998 4.649137 2.744652 4.673657 13 S 4.873875 6.094960 4.911006 4.153403 5.803409 14 O 4.637180 5.834018 5.008459 4.041038 5.440312 15 O 5.042534 5.721319 3.944921 4.951389 6.097244 16 H 4.443705 5.900156 4.966426 3.458926 5.337198 17 H 4.046999 5.906143 5.549390 2.422895 4.735845 18 H 4.838024 4.741231 2.439705 5.550660 5.905640 19 H 4.827924 5.254603 3.335796 5.051551 5.900310 11 12 13 14 15 11 C 0.000000 12 C 2.862816 0.000000 13 S 2.740508 1.842003 0.000000 14 O 3.505257 2.652283 1.457999 0.000000 15 O 1.436978 2.658326 1.676273 2.619911 0.000000 16 H 2.929589 1.104329 2.437721 3.577737 2.853322 17 H 3.956307 1.103126 2.447201 2.950553 3.644242 18 H 1.109357 3.924985 3.523217 4.071663 2.005917 19 H 1.109610 3.073669 3.269824 4.316513 2.038396 16 17 18 19 16 H 0.000000 17 H 1.767756 0.000000 18 H 4.034557 5.002016 0.000000 19 H 2.723830 4.157025 1.809563 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9219224 0.8108258 0.6755121 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2516769060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000502 -0.000175 -0.000278 Rot= 1.000000 0.000226 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765545954827E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.71D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.08D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218765 0.000072923 0.000227860 2 6 -0.000075854 -0.000166923 -0.000212662 3 6 0.000037780 -0.000191506 -0.000355508 4 6 -0.000089286 -0.000161072 -0.000218104 5 6 -0.000257397 0.000066342 0.000190449 6 6 -0.000367174 0.000147085 0.000463846 7 1 -0.000017673 0.000014587 0.000035857 8 1 0.000000075 -0.000025800 -0.000030472 9 1 -0.000026589 0.000015931 0.000028560 10 1 -0.000023769 0.000046385 0.000073899 11 6 0.000034584 -0.000070893 -0.000495059 12 6 -0.000077100 -0.000296092 -0.000259884 13 16 0.000408605 -0.000009038 0.000276425 14 8 0.000516208 0.000628871 -0.000272542 15 8 0.000184071 0.000110734 0.000802594 16 1 -0.000016100 -0.000052008 -0.000017008 17 1 -0.000010253 -0.000020854 -0.000047747 18 1 0.000044851 -0.000110708 -0.000033534 19 1 -0.000046212 0.000002035 -0.000156971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000802594 RMS 0.000231414 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000071 at pt 43 Maximum DWI gradient std dev = 0.046476125 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 9.82121 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.969236 0.166910 -0.574321 2 6 0 -1.957962 1.128841 -0.528144 3 6 0 -0.733323 0.833965 0.084903 4 6 0 -0.526582 -0.436139 0.660140 5 6 0 -1.544241 -1.400153 0.604422 6 6 0 -2.759631 -1.097467 -0.012084 7 1 0 -3.917289 0.397430 -1.056674 8 1 0 -2.120332 2.106802 -0.979619 9 1 0 -1.382218 -2.388169 1.030887 10 1 0 -3.545177 -1.850500 -0.061014 11 6 0 0.361480 1.857698 0.119024 12 6 0 0.800726 -0.742128 1.251307 13 16 0 2.058864 -0.290234 -0.015003 14 8 0 1.742893 -1.066959 -1.207777 15 8 0 1.668942 1.332681 -0.162066 16 1 0 0.989036 -0.158232 2.169771 17 1 0 0.913598 -1.804008 1.528375 18 1 0 0.234281 2.648010 -0.649212 19 1 0 0.440811 2.329487 1.120423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396466 0.000000 3 C 2.424633 1.400899 0.000000 4 C 2.802520 2.431055 1.409540 0.000000 5 C 2.423992 2.801728 2.432853 1.402875 0.000000 6 C 1.399534 2.421867 2.801029 2.423995 1.396020 7 H 1.088397 2.157144 3.410484 3.890910 3.409091 8 H 2.155941 1.089313 2.162664 3.419853 3.890990 9 H 3.409362 3.889912 3.420248 2.163328 1.088255 10 H 2.159893 3.407922 3.890266 3.410630 2.156238 11 C 3.799099 2.515923 1.499262 2.518560 3.805388 12 C 4.286243 3.778534 2.489552 1.484875 2.519985 13 S 5.079724 4.290917 3.011662 2.676123 3.820729 14 O 4.912011 4.356577 3.378784 3.006254 3.768332 15 O 4.800173 3.651026 2.465885 2.936847 4.287240 16 H 4.827387 4.197629 2.880563 2.157154 3.226480 17 H 4.835519 4.590939 3.428536 2.167721 2.656644 18 H 4.052652 2.669918 2.183104 3.435882 4.595907 19 H 4.379191 3.148561 2.165058 2.965871 4.256395 6 7 8 9 10 6 C 0.000000 7 H 2.160106 0.000000 8 H 3.407663 2.481319 0.000000 9 H 2.156610 4.306281 4.979128 0.000000 10 H 1.089282 2.486563 4.305143 2.481880 0.000000 11 C 4.300177 4.671457 2.725520 4.679676 5.389352 12 C 3.794544 5.374479 4.650377 2.742860 4.673066 13 S 4.885645 6.105109 4.913445 4.163684 5.817372 14 O 4.658684 5.848498 5.004930 4.064914 5.467420 15 O 5.053748 5.734195 3.953006 4.957564 6.109819 16 H 4.437922 5.898366 4.971640 3.448553 5.329095 17 H 4.045346 5.904767 5.548802 2.420642 4.733814 18 H 4.837153 4.739902 2.438500 5.549676 5.904818 19 H 4.823838 5.240766 3.319521 5.058431 5.895438 11 12 13 14 15 11 C 0.000000 12 C 2.869511 0.000000 13 S 2.740928 1.841374 0.000000 14 O 3.496044 2.653353 1.458029 0.000000 15 O 1.436702 2.656361 1.675565 2.618636 0.000000 16 H 2.943359 1.104523 2.436225 3.577976 2.850010 17 H 3.962221 1.103221 2.446459 2.952540 3.642383 18 H 1.109486 3.927577 3.516333 4.048321 2.006402 19 H 1.109809 3.095397 3.281801 4.318770 2.036345 16 17 18 19 16 H 0.000000 17 H 1.767953 0.000000 18 H 4.048618 5.002381 0.000000 19 H 2.755073 4.180398 1.809894 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9277385 0.8078328 0.6734514 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1511007342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000489 -0.000182 -0.000302 Rot= 1.000000 0.000229 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766773157695E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.51D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181866 0.000067576 0.000197271 2 6 -0.000070506 -0.000144858 -0.000175781 3 6 0.000032607 -0.000162508 -0.000299308 4 6 -0.000079892 -0.000141335 -0.000184448 5 6 -0.000218125 0.000063177 0.000164904 6 6 -0.000309291 0.000130966 0.000397518 7 1 -0.000013967 0.000013089 0.000030831 8 1 -0.000000603 -0.000022831 -0.000025091 9 1 -0.000022240 0.000015030 0.000024399 10 1 -0.000017269 0.000042391 0.000062917 11 6 0.000046088 -0.000058561 -0.000443535 12 6 -0.000065135 -0.000263012 -0.000228790 13 16 0.000345507 -0.000009633 0.000232744 14 8 0.000454138 0.000549418 -0.000224457 15 8 0.000115081 0.000102075 0.000707493 16 1 -0.000013791 -0.000048187 -0.000016971 17 1 -0.000008819 -0.000016165 -0.000043726 18 1 0.000045509 -0.000111037 -0.000018878 19 1 -0.000037424 -0.000005593 -0.000157093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707493 RMS 0.000200900 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 = 0.055984815 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 10.08690 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.974927 0.168395 -0.569073 2 6 0 -1.959104 1.125802 -0.532741 3 6 0 -0.732674 0.829425 0.076597 4 6 0 -0.527986 -0.439280 0.655195 5 6 0 -1.550363 -1.399074 0.609067 6 6 0 -2.768127 -1.093999 -0.001350 7 1 0 -3.924482 0.400910 -1.047494 8 1 0 -2.119675 2.102267 -0.988158 9 1 0 -1.390317 -2.385779 1.039337 10 1 0 -3.557604 -1.843411 -0.041312 11 6 0 0.360352 1.855400 0.106540 12 6 0 0.798974 -0.749452 1.245063 13 16 0 2.062524 -0.290096 -0.012229 14 8 0 1.752007 -1.056296 -1.213260 15 8 0 1.674118 1.333448 -0.148229 16 1 0 0.985155 -0.171527 2.167958 17 1 0 0.910510 -1.813247 1.515640 18 1 0 0.238675 2.633328 -0.675301 19 1 0 0.426235 2.342877 1.101599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396369 0.000000 3 C 2.425191 1.401165 0.000000 4 C 2.802788 2.430796 1.409356 0.000000 5 C 2.423707 2.801034 2.432765 1.403064 0.000000 6 C 1.399540 2.421655 2.801554 2.424447 1.395933 7 H 1.088395 2.157116 3.410989 3.891176 3.408896 8 H 2.155678 1.089345 2.162777 3.419582 3.890325 9 H 3.409072 3.889235 3.420073 2.163340 1.088271 10 H 2.159956 3.407776 3.890782 3.411055 2.156257 11 C 3.798226 2.514133 1.499409 2.521056 3.807225 12 C 4.286708 3.779439 2.490805 1.484916 2.519104 13 S 5.088830 4.295251 3.012365 2.679263 3.829986 14 O 4.925317 4.358555 3.375399 3.011678 3.787351 15 O 4.811245 3.659408 2.469258 2.938931 4.293886 16 H 4.825882 4.200654 2.885590 2.156325 3.219606 17 H 4.834207 4.590050 3.428500 2.167354 2.655054 18 H 4.051471 2.668931 2.182416 3.434954 4.594619 19 H 4.368916 3.137225 2.164310 2.974930 4.260484 6 7 8 9 10 6 C 0.000000 7 H 2.160168 0.000000 8 H 3.407403 2.481020 0.000000 9 H 2.156405 4.306099 4.978479 0.000000 10 H 1.089261 2.486761 4.304943 2.481753 0.000000 11 C 4.300927 4.669811 2.722102 4.682153 5.390125 12 C 3.794268 5.374959 4.651676 2.740965 4.672396 13 S 4.897097 6.115022 4.915956 4.173702 5.830907 14 O 4.679932 5.862888 5.001711 4.088511 5.494087 15 O 5.064347 5.746531 3.960988 4.963238 6.121665 16 H 4.432153 5.896723 4.977065 3.437959 5.320971 17 H 4.043631 5.903329 5.548178 2.418360 4.731708 18 H 4.836118 4.738575 2.437565 5.548426 5.903802 19 H 4.820017 5.226717 3.302520 5.065958 5.890860 11 12 13 14 15 11 C 0.000000 12 C 2.876435 0.000000 13 S 2.741286 1.840747 0.000000 14 O 3.486625 2.654389 1.458067 0.000000 15 O 1.436427 2.654357 1.674888 2.617487 0.000000 16 H 2.957745 1.104715 2.434748 3.578200 2.846812 17 H 3.968276 1.103319 2.445712 2.954317 3.640501 18 H 1.109618 3.930004 3.508916 4.024041 2.006985 19 H 1.110008 3.118014 3.294024 4.320952 2.034264 16 17 18 19 16 H 0.000000 17 H 1.768145 0.000000 18 H 4.063073 5.002361 0.000000 19 H 2.787784 4.204678 1.810225 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9334938 0.8049274 0.6714358 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0531704405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000475 -0.000188 -0.000331 Rot= 1.000000 0.000234 -0.000065 0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767835929796E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.17D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149695 0.000062276 0.000170800 2 6 -0.000065459 -0.000124277 -0.000141803 3 6 0.000028626 -0.000134882 -0.000249815 4 6 -0.000070162 -0.000122823 -0.000155081 5 6 -0.000181281 0.000058639 0.000139049 6 6 -0.000256526 0.000114179 0.000336393 7 1 -0.000010722 0.000011688 0.000026647 8 1 -0.000001273 -0.000019882 -0.000020160 9 1 -0.000018140 0.000013825 0.000020306 10 1 -0.000011661 0.000038141 0.000052849 11 6 0.000058298 -0.000046061 -0.000396812 12 6 -0.000054405 -0.000230299 -0.000198591 13 16 0.000288552 -0.000011666 0.000194651 14 8 0.000391304 0.000477380 -0.000180911 15 8 0.000054316 0.000096371 0.000621632 16 1 -0.000011823 -0.000044134 -0.000016936 17 1 -0.000007505 -0.000011632 -0.000039507 18 1 0.000046628 -0.000112923 -0.000003530 19 1 -0.000029073 -0.000013921 -0.000159181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000621632 RMS 0.000173359 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 = 0.068872293 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 10.35259 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.980492 0.169951 -0.563787 2 6 0 -1.960326 1.122888 -0.537007 3 6 0 -0.732062 0.824959 0.068507 4 6 0 -0.529344 -0.442359 0.650357 5 6 0 -1.556290 -1.397962 0.613601 6 6 0 -2.776321 -1.090527 0.009146 7 1 0 -3.931508 0.404458 -1.038314 8 1 0 -2.119221 2.097917 -0.996147 9 1 0 -1.398121 -2.383381 1.047542 10 1 0 -3.569519 -1.836383 -0.022163 11 6 0 0.359317 1.853042 0.093510 12 6 0 0.797280 -0.756871 1.238795 13 16 0 2.066095 -0.289974 -0.009458 14 8 0 1.761028 -1.045626 -1.218600 15 8 0 1.678945 1.334115 -0.134172 16 1 0 0.981415 -0.185151 2.166181 17 1 0 0.907447 -1.822600 1.502645 18 1 0 0.243526 2.617623 -0.702458 19 1 0 0.411754 2.357036 1.081335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396260 0.000000 3 C 2.425751 1.401442 0.000000 4 C 2.803069 2.430543 1.409162 0.000000 5 C 2.423417 2.800327 2.432665 1.403262 0.000000 6 C 1.399551 2.421433 2.802072 2.424908 1.395837 7 H 1.088393 2.157083 3.411499 3.891455 3.408695 8 H 2.155406 1.089376 2.162896 3.419310 3.889647 9 H 3.408780 3.888546 3.419882 2.163353 1.088289 10 H 2.160020 3.407616 3.891288 3.411488 2.156271 11 C 3.797256 2.512254 1.499562 2.523620 3.809077 12 C 4.287174 3.780391 2.492117 1.484961 2.518165 13 S 5.097730 4.299599 3.013111 2.682328 3.838947 14 O 4.938463 4.360676 3.372126 3.017073 3.806008 15 O 4.821846 3.667586 2.472503 2.940728 4.300017 16 H 4.824472 4.203812 2.890772 2.155522 3.212687 17 H 4.832853 4.589139 3.428456 2.166986 2.653434 18 H 4.050261 2.668065 2.181697 3.433791 4.593068 19 H 4.358566 3.125526 2.163653 2.984630 4.265205 6 7 8 9 10 6 C 0.000000 7 H 2.160233 0.000000 8 H 3.407136 2.480719 0.000000 9 H 2.156194 4.305913 4.977819 0.000000 10 H 1.089240 2.486959 4.304733 2.481622 0.000000 11 C 4.301621 4.668040 2.718541 4.684660 5.390824 12 C 3.793941 5.375439 4.653037 2.738960 4.671648 13 S 4.908180 6.124706 4.918582 4.183348 5.843945 14 O 4.700735 5.877092 4.998768 4.111594 5.520098 15 O 5.074330 5.758378 3.968936 4.968356 6.132779 16 H 4.426408 5.895188 4.982636 3.427209 5.312854 17 H 4.041858 5.901842 5.547534 2.416038 4.729530 18 H 4.834897 4.737278 2.436990 5.546850 5.902565 19 H 4.816545 5.212427 3.284647 5.074282 5.886680 11 12 13 14 15 11 C 0.000000 12 C 2.883597 0.000000 13 S 2.741571 1.840115 0.000000 14 O 3.476881 2.655368 1.458115 0.000000 15 O 1.436155 2.652281 1.674247 2.616465 0.000000 16 H 2.972742 1.104904 2.433295 3.578401 2.843649 17 H 3.974474 1.103418 2.444967 2.955920 3.638575 18 H 1.109756 3.932215 3.500876 3.998576 2.007678 19 H 1.110206 3.141630 3.306560 4.323002 2.032141 16 17 18 19 16 H 0.000000 17 H 1.768329 0.000000 18 H 4.077880 5.001884 0.000000 19 H 2.822077 4.229960 1.810559 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9391912 0.8021264 0.6694740 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9588605828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000459 -0.000194 -0.000362 Rot= 1.000000 0.000240 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768749816600E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121838 0.000057119 0.000147632 2 6 -0.000060302 -0.000105479 -0.000111479 3 6 0.000025831 -0.000108828 -0.000206681 4 6 -0.000060490 -0.000105717 -0.000129549 5 6 -0.000147890 0.000053253 0.000114421 6 6 -0.000209416 0.000097491 0.000281295 7 1 -0.000007877 0.000010375 0.000023122 8 1 -0.000001842 -0.000017023 -0.000015797 9 1 -0.000014431 0.000012418 0.000016490 10 1 -0.000007020 0.000033762 0.000043818 11 6 0.000071054 -0.000033602 -0.000354250 12 6 -0.000044920 -0.000199009 -0.000170025 13 16 0.000237935 -0.000014297 0.000161480 14 8 0.000330319 0.000413067 -0.000142530 15 8 0.000000194 0.000093658 0.000544636 16 1 -0.000010145 -0.000040011 -0.000016862 17 1 -0.000006308 -0.000007427 -0.000035259 18 1 0.000048204 -0.000116487 0.000012918 19 1 -0.000021056 -0.000023262 -0.000163382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544636 RMS 0.000149080 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 78 Maximum DWI gradient std dev = 0.086375457 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 10.61827 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.985925 0.171574 -0.558437 2 6 0 -1.961637 1.120120 -0.540893 3 6 0 -0.731479 0.820588 0.060637 4 6 0 -0.530636 -0.445361 0.645622 5 6 0 -1.561965 -1.396845 0.617964 6 6 0 -2.784168 -1.087095 0.019347 7 1 0 -3.938379 0.408070 -1.029071 8 1 0 -2.119004 2.093796 -1.003491 9 1 0 -1.405548 -2.381021 1.055393 10 1 0 -3.580854 -1.829494 -0.003679 11 6 0 0.358409 1.850612 0.079852 12 6 0 0.795649 -0.764341 1.232547 13 16 0 2.069565 -0.289886 -0.006681 14 8 0 1.769824 -1.034932 -1.223782 15 8 0 1.683438 1.334681 -0.119847 16 1 0 0.977809 -0.199004 2.164449 17 1 0 0.904412 -1.831998 1.489503 18 1 0 0.248915 2.600732 -0.730830 19 1 0 0.397386 2.372066 1.059424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396142 0.000000 3 C 2.426314 1.401731 0.000000 4 C 2.803357 2.430291 1.408961 0.000000 5 C 2.423121 2.799607 2.432556 1.403470 0.000000 6 C 1.399567 2.421203 2.802587 2.425376 1.395731 7 H 1.088392 2.157044 3.412015 3.891742 3.408487 8 H 2.155125 1.089406 2.163020 3.419036 3.888957 9 H 3.408486 3.887847 3.419679 2.163369 1.088308 10 H 2.160085 3.407445 3.891787 3.411927 2.156278 11 C 3.796202 2.510291 1.499725 2.526260 3.810955 12 C 4.287640 3.781390 2.493489 1.485012 2.517165 13 S 5.106404 4.303963 3.013890 2.685278 3.847539 14 O 4.951311 4.362842 3.368857 3.022314 3.824111 15 O 4.831990 3.675580 2.475619 2.942213 4.305606 16 H 4.823133 4.207054 2.896075 2.154746 3.205759 17 H 4.831467 4.588218 3.428412 2.166624 2.651783 18 H 4.049039 2.667364 2.180941 3.432346 4.591204 19 H 4.348152 3.113418 2.163099 2.995055 4.270672 6 7 8 9 10 6 C 0.000000 7 H 2.160301 0.000000 8 H 3.406862 2.480414 0.000000 9 H 2.155975 4.305723 4.977149 0.000000 10 H 1.089217 2.487156 4.304513 2.481486 0.000000 11 C 4.302276 4.666158 2.714838 4.687210 5.391470 12 C 3.793562 5.375917 4.654462 2.736843 4.670823 13 S 4.918836 6.134152 4.921350 4.192524 5.856419 14 O 4.720903 5.890988 4.996043 4.133954 5.545244 15 O 5.083687 5.769759 3.976889 4.972873 6.143148 16 H 4.420706 5.893726 4.988289 3.416371 5.304779 17 H 4.040032 5.900317 5.546884 2.413667 4.727283 18 H 4.833469 4.736047 2.436877 5.544881 5.901083 19 H 4.813506 5.197879 3.265773 5.083545 5.883000 11 12 13 14 15 11 C 0.000000 12 C 2.890996 0.000000 13 S 2.741765 1.839472 0.000000 14 O 3.466687 2.656274 1.458174 0.000000 15 O 1.435885 2.650101 1.673654 2.615569 0.000000 16 H 2.988331 1.105092 2.431871 3.578571 2.840442 17 H 3.980810 1.103516 2.444230 2.957392 3.636585 18 H 1.109899 3.934143 3.492109 3.971677 2.008492 19 H 1.110403 3.166328 3.319451 4.324842 2.029971 16 17 18 19 16 H 0.000000 17 H 1.768505 0.000000 18 H 4.092975 5.000865 0.000000 19 H 2.858036 4.256313 1.810895 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9448290 0.7994470 0.6675772 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8692166806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000441 -0.000199 -0.000397 Rot= 1.000000 0.000247 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769531439561E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-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 -0.000098024 0.000052124 0.000127204 2 6 -0.000054752 -0.000088717 -0.000085401 3 6 0.000024149 -0.000084614 -0.000169697 4 6 -0.000051241 -0.000090242 -0.000107534 5 6 -0.000118750 0.000047542 0.000092274 6 6 -0.000168508 0.000081704 0.000232961 7 1 -0.000005416 0.000009154 0.000020113 8 1 -0.000002242 -0.000014345 -0.000012081 9 1 -0.000011228 0.000010919 0.000013126 10 1 -0.000003383 0.000029424 0.000035938 11 6 0.000084098 -0.000021394 -0.000315464 12 6 -0.000036721 -0.000170141 -0.000143831 13 16 0.000193990 -0.000016879 0.000132899 14 8 0.000273623 0.000356802 -0.000109827 15 8 -0.000048523 0.000093893 0.000476107 16 1 -0.000008722 -0.000035984 -0.000016713 17 1 -0.000005229 -0.000003707 -0.000031171 18 1 0.000050169 -0.000121675 0.000030734 19 1 -0.000013289 -0.000033865 -0.000169638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476107 RMS 0.000128415 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 = 0.109823586 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 10.88395 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991209 0.173254 -0.553014 2 6 0 -1.963033 1.117518 -0.544365 3 6 0 -0.730911 0.816325 0.052999 4 6 0 -0.531843 -0.448274 0.640999 5 6 0 -1.567350 -1.395744 0.622114 6 6 0 -2.791628 -1.083741 0.029202 7 1 0 -3.945087 0.411737 -1.019741 8 1 0 -2.119036 2.089939 -1.010125 9 1 0 -1.412538 -2.378735 1.062818 10 1 0 -3.591556 -1.822814 0.014046 11 6 0 0.357666 1.848092 0.065512 12 6 0 0.794091 -0.771818 1.226364 13 16 0 2.072920 -0.289843 -0.003894 14 8 0 1.778272 -1.024192 -1.228804 15 8 0 1.687601 1.335150 -0.105227 16 1 0 0.974335 -0.212989 2.162772 17 1 0 0.901416 -1.841381 1.476320 18 1 0 0.254922 2.582506 -0.760493 19 1 0 0.383174 2.388017 1.035697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396014 0.000000 3 C 2.426878 1.402029 0.000000 4 C 2.803649 2.430041 1.408752 0.000000 5 C 2.422820 2.798879 2.432441 1.403684 0.000000 6 C 1.399587 2.420969 2.803100 2.425849 1.395618 7 H 1.088390 2.157000 3.412535 3.892032 3.408271 8 H 2.154836 1.089436 2.163149 3.418760 3.888258 9 H 3.408190 3.887141 3.419468 2.163385 1.088328 10 H 2.160153 3.407266 3.892282 3.412371 2.156281 11 C 3.795078 2.508253 1.499900 2.528974 3.812868 12 C 4.288104 3.782433 2.494918 1.485070 2.516108 13 S 5.114821 4.308328 3.014683 2.688081 3.855706 14 O 4.963721 4.364945 3.365491 3.027289 3.841502 15 O 4.841671 3.683387 2.478592 2.943363 4.310628 16 H 4.821847 4.210340 2.901464 2.154002 3.198858 17 H 4.830060 4.587300 3.428372 2.166273 2.650106 18 H 4.047828 2.666876 2.180145 3.430569 4.588981 19 H 4.337700 3.100879 2.162659 3.006258 4.276966 6 7 8 9 10 6 C 0.000000 7 H 2.160371 0.000000 8 H 3.406585 2.480105 0.000000 9 H 2.155751 4.305531 4.976472 0.000000 10 H 1.089194 2.487352 4.304286 2.481348 0.000000 11 C 4.302908 4.664180 2.711003 4.689809 5.392082 12 C 3.793135 5.376393 4.655947 2.734618 4.669925 13 S 4.929016 6.143336 4.924262 4.201162 5.868271 14 O 4.740266 5.904443 4.993460 4.155429 5.569338 15 O 5.092406 5.780676 3.984851 4.976759 6.152761 16 H 4.415066 5.892316 4.993966 3.405513 5.296784 17 H 4.038161 5.898768 5.546243 2.411248 4.724975 18 H 4.831816 4.734926 2.437338 5.542454 5.899334 19 H 4.810977 5.183084 3.245812 5.093843 5.879910 11 12 13 14 15 11 C 0.000000 12 C 2.898616 0.000000 13 S 2.741839 1.838815 0.000000 14 O 3.455922 2.657096 1.458249 0.000000 15 O 1.435615 2.647794 1.673123 2.614793 0.000000 16 H 3.004469 1.105278 2.430482 3.578709 2.837129 17 H 3.987262 1.103613 2.443507 2.958779 3.634519 18 H 1.110047 3.935707 3.482520 3.943118 2.009438 19 H 1.110598 3.192141 3.332705 4.326365 2.027749 16 17 18 19 16 H 0.000000 17 H 1.768671 0.000000 18 H 4.108262 4.999206 0.000000 19 H 2.895686 4.283752 1.811235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9504011 0.7969050 0.6657580 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7852719217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000420 -0.000204 -0.000434 Rot= 1.000000 0.000256 -0.000065 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770198405644E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.12D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078085 0.000047393 0.000109244 2 6 -0.000048820 -0.000074204 -0.000063921 3 6 0.000023504 -0.000062553 -0.000138724 4 6 -0.000042736 -0.000076587 -0.000088852 5 6 -0.000094404 0.000041966 0.000073491 6 6 -0.000134167 0.000067532 0.000191944 7 1 -0.000003345 0.000008030 0.000017525 8 1 -0.000002440 -0.000011936 -0.000009050 9 1 -0.000008600 0.000009447 0.000010325 10 1 -0.000000735 0.000025308 0.000029286 11 6 0.000096968 -0.000009699 -0.000280359 12 6 -0.000029816 -0.000144559 -0.000120741 13 16 0.000156842 -0.000019024 0.000108496 14 8 0.000223457 0.000308989 -0.000082723 15 8 -0.000092462 0.000096688 0.000415690 16 1 -0.000007517 -0.000032212 -0.000016473 17 1 -0.000004281 -0.000000578 -0.000027439 18 1 0.000052371 -0.000128199 0.000049910 19 1 -0.000005732 -0.000045804 -0.000177628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415690 RMS 0.000111689 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 = 0.140163747 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 11.14962 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996323 0.174981 -0.547531 2 6 0 -1.964496 1.115092 -0.547410 3 6 0 -0.730350 0.812184 0.045608 4 6 0 -0.532954 -0.451090 0.636503 5 6 0 -1.572420 -1.394673 0.626038 6 6 0 -2.798678 -1.080489 0.038679 7 1 0 -3.951610 0.415444 -1.010340 8 1 0 -2.119301 2.086365 -1.016025 9 1 0 -1.419068 -2.376544 1.069791 10 1 0 -3.601595 -1.816393 0.030947 11 6 0 0.357124 1.845454 0.050478 12 6 0 0.792612 -0.779269 1.220283 13 16 0 2.076149 -0.289851 -0.001097 14 8 0 1.786280 -1.013385 -1.233668 15 8 0 1.691424 1.335528 -0.090309 16 1 0 0.970996 -0.227026 2.161162 17 1 0 0.898472 -1.850699 1.463184 18 1 0 0.261611 2.562833 -0.791416 19 1 0 0.369188 2.404855 1.010049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395878 0.000000 3 C 2.427442 1.402334 0.000000 4 C 2.803941 2.429791 1.408539 0.000000 5 C 2.422514 2.798147 2.432323 1.403904 0.000000 6 C 1.399611 2.420731 2.803612 2.426323 1.395497 7 H 1.088388 2.156951 3.413055 3.892323 3.408049 8 H 2.154540 1.089466 2.163282 3.418482 3.887554 9 H 3.407894 3.886432 3.419250 2.163402 1.088350 10 H 2.160222 3.407080 3.892773 3.412815 2.156278 11 C 3.793903 2.506156 1.500090 2.531754 3.814817 12 C 4.288564 3.783515 2.496396 1.485135 2.515000 13 S 5.122951 4.312672 3.015477 2.690716 3.863417 14 O 4.975569 4.366885 3.361946 3.031924 3.858077 15 O 4.850865 3.690974 2.481401 2.944167 4.315070 16 H 4.820606 4.213639 2.906906 2.153290 3.192017 17 H 4.828641 4.586392 3.428342 2.165938 2.648411 18 H 4.046659 2.666654 2.179304 3.428413 4.586360 19 H 4.327246 3.087919 2.162344 3.018247 4.284124 6 7 8 9 10 6 C 0.000000 7 H 2.160442 0.000000 8 H 3.406306 2.479792 0.000000 9 H 2.155522 4.305335 4.975793 0.000000 10 H 1.089169 2.487545 4.304052 2.481208 0.000000 11 C 4.303530 4.662130 2.707055 4.692454 5.392677 12 C 3.792662 5.376863 4.657485 2.732300 4.668962 13 S 4.938687 6.152227 4.927300 4.209232 5.879468 14 O 4.758699 5.917331 4.990930 4.175929 5.592251 15 O 5.100470 5.791101 3.992785 4.980007 6.161604 16 H 4.409510 5.890946 4.999623 3.394691 5.288903 17 H 4.036255 5.897204 5.545620 2.408789 4.722615 18 H 4.829930 4.733967 2.438486 5.539514 5.897310 19 H 4.809008 5.168077 3.224746 5.105213 5.877474 11 12 13 14 15 11 C 0.000000 12 C 2.906418 0.000000 13 S 2.741758 1.838143 0.000000 14 O 3.444486 2.657831 1.458341 0.000000 15 O 1.435341 2.645351 1.672671 2.614127 0.000000 16 H 3.021092 1.105462 2.429130 3.578815 2.833674 17 H 3.993788 1.103707 2.442803 2.960120 3.632376 18 H 1.110199 3.936818 3.472025 3.912740 2.010521 19 H 1.110788 3.219026 3.346278 4.327446 2.025477 16 17 18 19 16 H 0.000000 17 H 1.768826 0.000000 18 H 4.123622 4.996806 0.000000 19 H 2.934967 4.312217 1.811576 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9559009 0.7945116 0.6640280 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7079061619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000397 -0.000211 -0.000471 Rot= 1.000000 0.000265 -0.000064 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770768964795E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.05D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061965 0.000042995 0.000093798 2 6 -0.000042683 -0.000062018 -0.000047013 3 6 0.000023687 -0.000042866 -0.000113671 4 6 -0.000035312 -0.000065062 -0.000073425 5 6 -0.000074921 0.000036923 0.000058523 6 6 -0.000106563 0.000055621 0.000158411 7 1 -0.000001675 0.000007022 0.000015316 8 1 -0.000002446 -0.000009865 -0.000006694 9 1 -0.000006556 0.000008110 0.000008112 10 1 0.000001015 0.000021592 0.000023882 11 6 0.000109011 0.000001094 -0.000249156 12 6 -0.000024212 -0.000122959 -0.000101259 13 16 0.000126661 -0.000020327 0.000088274 14 8 0.000181449 0.000269604 -0.000061167 15 8 -0.000131627 0.000101414 0.000363094 16 1 -0.000006541 -0.000028858 -0.000016195 17 1 -0.000003476 0.000001926 -0.000024163 18 1 0.000054569 -0.000135481 0.000070047 19 1 0.000001585 -0.000058865 -0.000186713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363094 RMS 0.000099068 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000118 at pt 19 Maximum DWI gradient std dev = 0.177193164 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 11.41529 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001248 0.176746 -0.542010 2 6 0 -1.966002 1.112846 -0.550041 3 6 0 -0.729788 0.808167 0.038475 4 6 0 -0.533970 -0.453808 0.632147 5 6 0 -1.577180 -1.393637 0.629745 6 6 0 -2.805318 -1.077351 0.047767 7 1 0 -3.957922 0.419177 -1.000909 8 1 0 -2.119762 2.083080 -1.021210 9 1 0 -1.425153 -2.374455 1.076329 10 1 0 -3.610985 -1.810247 0.047011 11 6 0 0.356812 1.842661 0.034789 12 6 0 0.791215 -0.786670 1.214328 13 16 0 2.079249 -0.289909 0.001708 14 8 0 1.793805 -1.002491 -1.238382 15 8 0 1.694882 1.335823 -0.075128 16 1 0 0.967795 -0.241065 2.159622 17 1 0 0.895591 -1.859920 1.450148 18 1 0 0.269020 2.541657 -0.823452 19 1 0 0.355512 2.422456 0.982466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395737 0.000000 3 C 2.428001 1.402642 0.000000 4 C 2.804230 2.429545 1.408322 0.000000 5 C 2.422206 2.797416 2.432204 1.404127 0.000000 6 C 1.399637 2.420493 2.804120 2.426794 1.395370 7 H 1.088387 2.156897 3.413573 3.892611 3.407823 8 H 2.154242 1.089494 2.163415 3.418206 3.886851 9 H 3.407598 3.885726 3.419029 2.163421 1.088372 10 H 2.160293 3.406892 3.893258 3.413258 2.156271 11 C 3.792695 2.504020 1.500296 2.534580 3.816794 12 C 4.289018 3.784627 2.497916 1.485209 2.513850 13 S 5.130774 4.316966 3.016258 2.693181 3.870674 14 O 4.986789 4.368594 3.358179 3.036193 3.873814 15 O 4.859535 3.698288 2.484020 2.944622 4.318934 16 H 4.819408 4.216932 2.912377 2.152612 3.185255 17 H 4.827220 4.585499 3.428318 2.165622 2.646711 18 H 4.045574 2.666754 2.178422 3.425839 4.583315 19 H 4.316837 3.074586 2.162157 3.030973 4.292118 6 7 8 9 10 6 C 0.000000 7 H 2.160512 0.000000 8 H 3.406028 2.479479 0.000000 9 H 2.155290 4.305138 4.975115 0.000000 10 H 1.089145 2.487736 4.303816 2.481066 0.000000 11 C 4.304149 4.660032 2.703027 4.695132 5.393263 12 C 3.792151 5.377327 4.659065 2.729907 4.667944 13 S 4.947846 6.160801 4.930429 4.216749 5.890011 14 O 4.776161 5.929578 4.988379 4.195457 5.613951 15 O 5.107868 5.800992 4.000622 4.982634 6.169676 16 H 4.404054 5.889615 5.005233 3.383945 5.281164 17 H 4.034329 5.895638 5.545017 2.406312 4.720221 18 H 4.827814 4.733228 2.440426 5.536023 5.895015 19 H 4.807614 5.152923 3.202636 5.117610 5.875708 11 12 13 14 15 11 C 0.000000 12 C 2.914344 0.000000 13 S 2.741484 1.837457 0.000000 14 O 3.432317 2.658486 1.458450 0.000000 15 O 1.435061 2.642781 1.672318 2.613553 0.000000 16 H 3.038113 1.105644 2.427820 3.578896 2.830078 17 H 4.000328 1.103798 2.442122 2.961447 3.630167 18 H 1.110352 3.937384 3.460575 3.880479 2.011742 19 H 1.110971 3.246859 3.360071 4.327946 2.023163 16 17 18 19 16 H 0.000000 17 H 1.768971 0.000000 18 H 4.138908 4.993568 0.000000 19 H 2.975724 4.341562 1.811913 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9613253 0.7922699 0.6623946 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6376394619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000372 -0.000219 -0.000507 Rot= 1.000000 0.000275 -0.000063 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771261443514E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.06D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049465 0.000039285 0.000081012 2 6 -0.000036935 -0.000052158 -0.000034293 3 6 0.000024544 -0.000025970 -0.000094226 4 6 -0.000029088 -0.000055609 -0.000061211 5 6 -0.000060235 0.000032601 0.000047211 6 6 -0.000085322 0.000046148 0.000132268 7 1 -0.000000420 0.000006162 0.000013485 8 1 -0.000002310 -0.000008167 -0.000004936 9 1 -0.000005054 0.000006978 0.000006458 10 1 0.000002023 0.000018423 0.000019680 11 6 0.000119558 0.000010624 -0.000222439 12 6 -0.000019854 -0.000105687 -0.000085709 13 16 0.000103242 -0.000020822 0.000072203 14 8 0.000148517 0.000238479 -0.000044533 15 8 -0.000165646 0.000107165 0.000318077 16 1 -0.000005775 -0.000026041 -0.000015930 17 1 -0.000002828 0.000003834 -0.000021478 18 1 0.000056481 -0.000142701 0.000090302 19 1 0.000008569 -0.000072545 -0.000195941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318077 RMS 0.000090383 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 = 0.218902544 at pt 276 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 11.68096 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.005980 0.178551 -0.536473 2 6 0 -1.967527 1.110777 -0.552287 3 6 0 -0.729225 0.804270 0.031603 4 6 0 -0.534898 -0.456437 0.627938 5 6 0 -1.581658 -1.392635 0.633261 6 6 0 -2.811575 -1.074315 0.056484 7 1 0 -3.964008 0.422936 -0.991490 8 1 0 -2.120372 2.080078 -1.025734 9 1 0 -1.430843 -2.372463 1.082477 10 1 0 -3.619775 -1.804357 0.062279 11 6 0 0.356749 1.839668 0.018521 12 6 0 0.789899 -0.794017 1.208496 13 16 0 2.082227 -0.290005 0.004522 14 8 0 1.800877 -0.991502 -1.242951 15 8 0 1.697942 1.336047 -0.059757 16 1 0 0.964724 -0.255092 2.158151 17 1 0 0.892779 -1.869037 1.437215 18 1 0 0.277155 2.518984 -0.856356 19 1 0 0.342241 2.440615 0.953021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395593 0.000000 3 C 2.428549 1.402949 0.000000 4 C 2.804516 2.429304 1.408106 0.000000 5 C 2.421899 2.796693 2.432083 1.404351 0.000000 6 C 1.399666 2.420258 2.804618 2.427260 1.395239 7 H 1.088385 2.156840 3.414082 3.892896 3.407595 8 H 2.153946 1.089522 2.163547 3.417933 3.886156 9 H 3.407305 3.885028 3.418807 2.163441 1.088395 10 H 2.160364 3.406702 3.893733 3.413697 2.156260 11 C 3.791474 2.501872 1.500519 2.537424 3.818783 12 C 4.289465 3.785763 2.499468 1.485293 2.512672 13 S 5.138295 4.321197 3.017024 2.695494 3.877520 14 O 4.997400 4.370065 3.354206 3.040126 3.888782 15 O 4.867642 3.705266 2.486417 2.944740 4.322239 16 H 4.818251 4.220210 2.917862 2.151966 3.178578 17 H 4.825804 4.584623 3.428296 2.165324 2.645022 18 H 4.044618 2.667228 2.177502 3.422819 4.579837 19 H 4.306519 3.060955 2.162099 3.044332 4.300864 6 7 8 9 10 6 C 0.000000 7 H 2.160582 0.000000 8 H 3.405753 2.479171 0.000000 9 H 2.155057 4.304941 4.974447 0.000000 10 H 1.089120 2.487922 4.303582 2.480922 0.000000 11 C 4.304766 4.657917 2.698961 4.697822 5.393846 12 C 3.791611 5.377783 4.660674 2.727465 4.666886 13 S 4.956525 6.169058 4.933615 4.223775 5.899951 14 O 4.792713 5.941192 4.985778 4.214105 5.634521 15 O 5.114597 5.810299 4.008268 4.984680 6.176985 16 H 4.398700 5.888324 5.010784 3.373288 5.273569 17 H 4.032399 5.894076 5.544430 2.403850 4.717815 18 H 4.825488 4.732773 2.443249 5.531960 5.892473 19 H 4.806772 5.137696 3.179609 5.130916 5.874587 11 12 13 14 15 11 C 0.000000 12 C 2.922320 0.000000 13 S 2.740981 1.836762 0.000000 14 O 3.419406 2.659073 1.458576 0.000000 15 O 1.434769 2.640110 1.672080 2.613049 0.000000 16 H 3.055433 1.105825 2.426552 3.578960 2.826385 17 H 4.006808 1.103886 2.441462 2.962769 3.627916 18 H 1.110503 3.937321 3.448161 3.846387 2.013093 19 H 1.111142 3.275440 3.373943 4.327740 2.020820 16 17 18 19 16 H 0.000000 17 H 1.769108 0.000000 18 H 4.153974 4.989408 0.000000 19 H 3.017724 4.371571 1.812242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9666796 0.7901725 0.6608573 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5744662189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000347 -0.000228 -0.000540 Rot= 1.000000 0.000283 -0.000062 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771693564896E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-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 -0.000040408 0.000036320 0.000071147 2 6 -0.000031863 -0.000044371 -0.000024974 3 6 0.000025650 -0.000011951 -0.000080087 4 6 -0.000024173 -0.000048385 -0.000052022 5 6 -0.000049652 0.000029157 0.000039104 6 6 -0.000069906 0.000039208 0.000112836 7 1 0.000000443 0.000005481 0.000012051 8 1 -0.000002102 -0.000006830 -0.000003663 9 1 -0.000004015 0.000006072 0.000005274 10 1 0.000002485 0.000015876 0.000016569 11 6 0.000128051 0.000018499 -0.000200927 12 6 -0.000016618 -0.000092756 -0.000074076 13 16 0.000086059 -0.000020625 0.000060274 14 8 0.000124679 0.000215099 -0.000032051 15 8 -0.000193986 0.000112938 0.000280441 16 1 -0.000005221 -0.000023849 -0.000015767 17 1 -0.000002343 0.000005254 -0.000019442 18 1 0.000057845 -0.000149000 0.000109614 19 1 0.000015075 -0.000086136 -0.000204300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280441 RMS 0.000085053 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.261395067 at pt 273 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 11.94663 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010534 0.180407 -0.530929 2 6 0 -1.969061 1.108884 -0.554181 3 6 0 -0.728668 0.800483 0.024982 4 6 0 -0.535757 -0.458995 0.623862 5 6 0 -1.585899 -1.391661 0.636611 6 6 0 -2.817501 -1.071357 0.064871 7 1 0 -3.969879 0.426737 -0.982099 8 1 0 -2.121091 2.077350 -1.029656 9 1 0 -1.436208 -2.370558 1.088283 10 1 0 -3.628052 -1.798676 0.076838 11 6 0 0.356938 1.836432 0.001775 12 6 0 0.788653 -0.801319 1.202764 13 16 0 2.085105 -0.290122 0.007350 14 8 0 1.807599 -0.980422 -1.247375 15 8 0 1.700565 1.336209 -0.044296 16 1 0 0.961759 -0.269133 2.156735 17 1 0 0.890039 -1.878063 1.424339 18 1 0 0.285988 2.494877 -0.889829 19 1 0 0.329459 2.459076 0.921855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395448 0.000000 3 C 2.429082 1.403252 0.000000 4 C 2.804799 2.429073 1.407891 0.000000 5 C 2.421596 2.795984 2.431960 1.404573 0.000000 6 C 1.399697 2.420026 2.805102 2.427718 1.395108 7 H 1.088383 2.156782 3.414578 3.893177 3.407368 8 H 2.153655 1.089548 2.163675 3.417667 3.885475 9 H 3.407018 3.884346 3.418585 2.163463 1.088419 10 H 2.160434 3.406514 3.894193 3.414128 2.156246 11 C 3.790259 2.499738 1.500757 2.540253 3.820761 12 C 4.289906 3.786915 2.501041 1.485388 2.511480 13 S 5.145549 4.325367 3.017789 2.697688 3.884022 14 O 5.007517 4.371371 3.350100 3.043802 3.903121 15 O 4.875155 3.711848 2.488569 2.944542 4.325015 16 H 4.817129 4.223471 2.923353 2.151349 3.171972 17 H 4.824400 4.583760 3.428269 2.165043 2.643364 18 H 4.043839 2.668123 2.176551 3.419340 4.575932 19 H 4.296332 3.047113 2.162163 3.058193 4.310237 6 7 8 9 10 6 C 0.000000 7 H 2.160650 0.000000 8 H 3.405486 2.478871 0.000000 9 H 2.154824 4.304745 4.973793 0.000000 10 H 1.089095 2.488103 4.303352 2.480777 0.000000 11 C 4.305379 4.655813 2.694906 4.700494 5.394422 12 C 3.791051 5.378232 4.662300 2.725000 4.665803 13 S 4.964794 6.177032 4.936840 4.230399 5.909376 14 O 4.808514 5.952287 4.983169 4.232028 5.654147 15 O 5.120665 5.818982 4.015629 4.986201 6.183554 16 H 4.393434 5.887068 5.016277 3.362710 5.266103 17 H 4.030482 5.892525 5.543851 2.401439 4.715422 18 H 4.822978 4.732665 2.447020 5.527327 5.889715 19 H 4.806427 5.122475 3.155837 5.144963 5.874045 11 12 13 14 15 11 C 0.000000 12 C 2.930270 0.000000 13 S 2.740223 1.836062 0.000000 14 O 3.405798 2.659607 1.458719 0.000000 15 O 1.434461 2.637379 1.671972 2.612592 0.000000 16 H 3.072957 1.106005 2.425325 3.579014 2.822675 17 H 4.013149 1.103971 2.440819 2.964074 3.625657 18 H 1.110649 3.936562 3.434817 3.810622 2.014563 19 H 1.111300 3.304534 3.387728 4.326732 2.018467 16 17 18 19 16 H 0.000000 17 H 1.769238 0.000000 18 H 4.168689 4.984261 0.000000 19 H 3.060696 4.401991 1.812559 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9719797 0.7882017 0.6594064 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5178280412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000322 -0.000240 -0.000568 Rot= 1.000000 0.000290 -0.000062 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772081796571E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.82D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034387 0.000034342 0.000064243 2 6 -0.000027833 -0.000038380 -0.000018203 3 6 0.000026745 -0.000000865 -0.000070645 4 6 -0.000020472 -0.000043179 -0.000045612 5 6 -0.000042560 0.000026543 0.000033501 6 6 -0.000059349 0.000034500 0.000099281 7 1 0.000000979 0.000004996 0.000011032 8 1 -0.000001883 -0.000005803 -0.000002753 9 1 -0.000003346 0.000005375 0.000004459 10 1 0.000002585 0.000013941 0.000014392 11 6 0.000134210 0.000024406 -0.000185146 12 6 -0.000014337 -0.000083892 -0.000066067 13 16 0.000074323 -0.000019896 0.000052403 14 8 0.000109148 0.000198687 -0.000022946 15 8 -0.000216410 0.000117904 0.000249906 16 1 -0.000004864 -0.000022318 -0.000015789 17 1 -0.000002011 0.000006319 -0.000018050 18 1 0.000058499 -0.000153747 0.000127007 19 1 0.000020964 -0.000098934 -0.000211013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249906 RMS 0.000082223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000163 at pt 27 Maximum DWI gradient std dev = 0.300030517 at pt 359 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 12.21231 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001398 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820445 0.158281 -0.747882 2 6 0 -1.980298 1.183109 -0.479083 3 6 0 -0.806075 1.011831 0.374620 4 6 0 -0.531218 -0.325996 0.903966 5 6 0 -1.469822 -1.393768 0.560381 6 6 0 -2.556501 -1.163160 -0.211477 7 1 0 -3.703260 0.286220 -1.370599 8 1 0 -2.154524 2.181184 -0.882240 9 1 0 -1.255962 -2.385657 0.957649 10 1 0 -3.260681 -1.957920 -0.457905 11 6 0 0.070630 2.040212 0.556237 12 6 0 0.625354 -0.610591 1.580017 13 16 0 2.028634 -0.270888 -0.276166 14 8 0 1.777609 -1.375540 -1.139475 15 8 0 1.741499 1.136448 -0.437102 16 1 0 1.205076 0.141381 2.102392 17 1 0 0.860494 -1.616228 1.904323 18 1 0 -0.007285 2.972737 0.011039 19 1 0 0.847596 2.051291 1.312794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352173 0.000000 3 C 2.458911 1.461829 0.000000 4 C 2.864207 2.507997 1.464764 0.000000 5 C 2.438154 2.825131 2.502394 1.462588 0.000000 6 C 1.450381 2.430761 2.852733 2.459029 1.352707 7 H 1.087891 2.137243 3.459187 3.950987 3.396953 8 H 2.133926 1.090433 2.182979 3.480173 3.915387 9 H 3.439195 3.914709 3.476384 2.184110 1.089679 10 H 2.180871 3.392033 3.941777 3.459455 2.135966 11 C 3.687913 2.452104 1.363511 2.466187 3.763672 12 C 4.228925 3.774476 2.476736 1.369562 2.458208 13 S 4.890835 4.269288 3.178752 2.819325 3.768271 14 O 4.862926 4.593981 3.829809 3.256973 3.665467 15 O 4.675973 3.722326 2.676668 3.017027 4.208272 16 H 4.932461 4.230344 2.790629 2.160876 3.448124 17 H 4.871589 4.646181 3.467583 2.145291 2.699266 18 H 4.051048 2.708462 2.148350 3.457379 4.637581 19 H 4.613501 3.458547 2.166858 2.778446 4.219595 6 7 8 9 10 6 C 0.000000 7 H 2.181587 0.000000 8 H 3.434552 2.495589 0.000000 9 H 2.133719 4.306847 5.004861 0.000000 10 H 1.090064 2.462732 4.305325 2.491114 0.000000 11 C 4.213406 4.586003 2.653374 4.637811 5.301996 12 C 3.693100 5.314819 4.645905 2.660367 4.590173 13 S 4.671595 5.861976 4.886593 4.096721 5.554814 14 O 4.437431 5.731909 5.308307 3.823717 5.117427 15 O 4.879745 5.589249 4.058154 4.830665 5.881951 16 H 4.604919 6.014516 4.935153 3.708513 5.559242 17 H 4.044469 5.930621 5.592459 2.442866 4.762452 18 H 4.863503 4.773524 2.456652 5.582800 5.925864 19 H 4.923817 5.570131 3.721259 4.923169 6.007252 11 12 13 14 15 11 C 0.000000 12 C 2.895272 0.000000 13 S 3.141315 2.351596 0.000000 14 O 4.178107 3.050979 1.424280 0.000000 15 O 2.143668 2.892523 1.445317 2.608586 0.000000 16 H 2.698726 1.083705 2.550637 3.624713 2.779737 17 H 3.976276 1.082484 2.815852 3.188061 3.719632 18 H 1.083012 3.962595 3.840385 4.839116 2.575079 19 H 1.084518 2.684476 3.051583 4.315289 2.167518 16 17 18 19 16 H 0.000000 17 H 1.801988 0.000000 18 H 3.722922 5.039460 0.000000 19 H 2.097382 3.714938 1.809544 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487428 0.8073747 0.6867286 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6958170229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= 0.012923 0.005901 0.008272 Rot= 0.999984 -0.005554 -0.000731 0.000334 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553632634495E-02 A.U. after 18 cycles NFock= 17 Conv=0.81D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=1.99D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=4.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065930 -0.000143302 -0.000079110 2 6 -0.000116365 0.000089900 0.000044676 3 6 -0.000459386 -0.000007676 0.000178675 4 6 -0.000351983 0.000118615 0.000076725 5 6 0.000060352 -0.000032198 0.000013774 6 6 -0.000047722 -0.000015785 -0.000110941 7 1 0.000004547 -0.000016417 -0.000018572 8 1 -0.000020043 -0.000000521 -0.000010197 9 1 0.000001036 -0.000007698 -0.000008566 10 1 0.000004250 -0.000004886 -0.000012593 11 6 -0.000891595 0.000846880 0.000981058 12 6 -0.000620258 0.000086385 0.001220501 13 16 0.001146765 -0.000561933 -0.001545967 14 8 0.000205381 -0.000367889 -0.000122186 15 8 0.001662393 -0.000090233 -0.000834023 16 1 -0.000072792 -0.000051913 -0.000002114 17 1 -0.000088949 0.000009926 0.000134806 18 1 -0.000203683 0.000087937 0.000206084 19 1 -0.000146020 0.000060808 -0.000112030 ------------------------------------------------------------------- Cartesian Forces: Max 0.001662393 RMS 0.000471341 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 = 0.000002331 at pt 21 Maximum DWI gradient std dev = 0.069240641 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 0.26564 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820869 0.158024 -0.749051 2 6 0 -1.983329 1.183445 -0.479230 3 6 0 -0.808699 1.015343 0.377256 4 6 0 -0.532238 -0.325689 0.907159 5 6 0 -1.470491 -1.394533 0.559667 6 6 0 -2.556155 -1.164401 -0.212147 7 1 0 -3.702966 0.284014 -1.373294 8 1 0 -2.157784 2.181323 -0.882896 9 1 0 -1.255753 -2.386465 0.956520 10 1 0 -3.260023 -1.958979 -0.459840 11 6 0 0.054808 2.048676 0.567806 12 6 0 0.614022 -0.609411 1.593970 13 16 0 2.033779 -0.272110 -0.283455 14 8 0 1.779548 -1.378919 -1.140680 15 8 0 1.757570 1.132597 -0.444405 16 1 0 1.204493 0.143817 2.101622 17 1 0 0.850585 -1.614057 1.919605 18 1 0 -0.032070 2.986595 0.033727 19 1 0 0.847633 2.052919 1.307130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351209 0.000000 3 C 2.460161 1.463415 0.000000 4 C 2.866154 2.511021 1.468195 0.000000 5 C 2.438585 2.826355 2.505743 1.464068 0.000000 6 C 1.451602 2.431429 2.855221 2.460187 1.351785 7 H 1.087956 2.136698 3.460644 3.952938 3.396734 8 H 2.133386 1.090477 2.183466 3.483074 3.916644 9 H 3.439910 3.915993 3.479612 2.184652 1.089740 10 H 2.181330 3.391925 3.944149 3.460799 2.135514 11 C 3.684860 2.449267 1.360047 2.469290 3.765938 12 C 4.228142 3.776073 2.478781 1.366060 2.455890 13 S 4.895856 4.277164 3.189633 2.829289 3.774996 14 O 4.866148 4.600269 3.838703 3.263019 3.667994 15 O 4.690917 3.741407 2.697149 3.032581 4.220773 16 H 4.932553 4.231292 2.790329 2.159494 3.449592 17 H 4.872532 4.648816 3.470707 2.144093 2.699077 18 H 4.048574 2.705898 2.146391 3.461831 4.641115 19 H 4.612636 3.458527 2.164408 2.778813 4.221057 6 7 8 9 10 6 C 0.000000 7 H 2.182051 0.000000 8 H 3.435473 2.495568 0.000000 9 H 2.133135 4.306779 5.006176 0.000000 10 H 1.090016 2.462035 4.305346 2.491168 0.000000 11 C 4.212994 4.582878 2.649093 4.641028 5.301458 12 C 3.690542 5.314062 4.648222 2.657127 4.587777 13 S 4.676405 5.865771 4.893656 4.102323 5.558865 14 O 4.439202 5.733883 5.314542 3.824454 5.118328 15 O 4.892686 5.603605 4.077021 4.840093 5.893583 16 H 4.605153 6.014803 4.935958 3.710309 5.560102 17 H 4.043814 5.931330 5.595462 2.441476 4.762124 18 H 4.864383 4.770653 2.450983 5.587371 5.926380 19 H 4.923934 5.569708 3.720918 4.924966 6.007524 11 12 13 14 15 11 C 0.000000 12 C 2.903645 0.000000 13 S 3.166547 2.377857 0.000000 14 O 4.200245 3.070652 1.422848 0.000000 15 O 2.182470 2.915007 1.440624 2.606337 0.000000 16 H 2.702379 1.083382 2.559160 3.627938 2.786725 17 H 3.984499 1.082272 2.837999 3.206806 3.735675 18 H 1.082811 3.972788 3.871369 4.870206 2.620827 19 H 1.084061 2.687908 3.056577 4.317146 2.177810 16 17 18 19 16 H 0.000000 17 H 1.802360 0.000000 18 H 3.726481 5.049912 0.000000 19 H 2.098390 3.717774 1.807535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6395973 0.8037492 0.6844155 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3031217958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000391 0.000182 0.000269 Rot= 1.000000 -0.000030 0.000032 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585384523885E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.42D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.24D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083759 -0.000132209 -0.000139558 2 6 -0.000306842 0.000087072 0.000049059 3 6 -0.000534439 0.000215523 0.000317120 4 6 -0.000349000 0.000140399 0.000273366 5 6 -0.000001922 -0.000061636 -0.000032580 6 6 -0.000010896 -0.000095419 -0.000142174 7 1 0.000005816 -0.000024981 -0.000029085 8 1 -0.000035909 0.000000210 -0.000007921 9 1 0.000003466 -0.000008980 -0.000014232 10 1 0.000008901 -0.000011033 -0.000022875 11 6 -0.001668797 0.001155291 0.001451075 12 6 -0.001198927 0.000186497 0.001787435 13 16 0.001777137 -0.000645836 -0.002452855 14 8 0.000330968 -0.000594034 -0.000203621 15 8 0.002655524 -0.000389552 -0.001230485 16 1 -0.000063490 -0.000022716 0.000004698 17 1 -0.000126476 0.000025120 0.000192276 18 1 -0.000289276 0.000117041 0.000298095 19 1 -0.000112080 0.000059241 -0.000097737 ------------------------------------------------------------------- Cartesian Forces: Max 0.002655524 RMS 0.000735215 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001786 at pt 14 Maximum DWI gradient std dev = 0.039533379 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 0.53125 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821408 0.157583 -0.750262 2 6 0 -1.986584 1.183810 -0.479061 3 6 0 -0.811762 1.018674 0.380033 4 6 0 -0.533674 -0.325093 0.910307 5 6 0 -1.471138 -1.395132 0.559015 6 6 0 -2.555821 -1.165643 -0.213027 7 1 0 -3.702627 0.281684 -1.376226 8 1 0 -2.161430 2.181471 -0.883190 9 1 0 -1.255365 -2.387133 0.955278 10 1 0 -3.259062 -1.960265 -0.462158 11 6 0 0.039504 2.056803 0.579285 12 6 0 0.602850 -0.607745 1.607796 13 16 0 2.039111 -0.273547 -0.290897 14 8 0 1.781562 -1.382604 -1.141988 15 8 0 1.773776 1.129213 -0.451521 16 1 0 1.202886 0.146496 2.101913 17 1 0 0.839922 -1.611293 1.935789 18 1 0 -0.057327 3.000263 0.057171 19 1 0 0.846506 2.055174 1.302593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350416 0.000000 3 C 2.461244 1.464760 0.000000 4 C 2.867785 2.513579 1.471133 0.000000 5 C 2.438926 2.827407 2.508639 1.465342 0.000000 6 C 1.452613 2.432023 2.857395 2.461195 1.351019 7 H 1.088016 2.136245 3.461893 3.954576 3.396529 8 H 2.132924 1.090513 2.183904 3.485554 3.917722 9 H 3.440485 3.917097 3.482414 2.185147 1.089793 10 H 2.181702 3.391857 3.946218 3.461962 2.135144 11 C 3.682330 2.446885 1.357228 2.472153 3.768064 12 C 4.227494 3.777540 2.480678 1.363110 2.453843 13 S 4.901177 4.285501 3.201165 2.839854 3.781819 14 O 4.869596 4.607047 3.848118 3.269643 3.670644 15 O 4.706275 3.760858 2.718217 3.048591 4.233553 16 H 4.932542 4.232041 2.790049 2.158232 3.450733 17 H 4.873308 4.651155 3.473494 2.143056 2.698746 18 H 4.046347 2.703531 2.144786 3.465940 4.644373 19 H 4.611796 3.458318 2.162245 2.779291 4.222439 6 7 8 9 10 6 C 0.000000 7 H 2.182419 0.000000 8 H 3.436254 2.495509 0.000000 9 H 2.132641 4.306691 5.007301 0.000000 10 H 1.089971 2.461423 4.305350 2.491213 0.000000 11 C 4.212794 4.580243 2.645466 4.643988 5.301130 12 C 3.688339 5.313436 4.650374 2.654235 4.585671 13 S 4.681379 5.869735 4.901272 4.107770 5.562822 14 O 4.441052 5.735945 5.321353 3.824988 5.118960 15 O 4.905982 5.618219 4.096270 4.849688 5.905459 16 H 4.605273 6.014964 4.936658 3.711745 5.560745 17 H 4.043153 5.931910 5.598197 2.439992 4.761680 18 H 4.865208 4.767968 2.445802 5.591594 5.926858 19 H 4.924083 5.569197 3.720387 4.926721 6.007810 11 12 13 14 15 11 C 0.000000 12 C 2.911187 0.000000 13 S 3.191579 2.404073 0.000000 14 O 4.222211 3.090482 1.421512 0.000000 15 O 2.220514 2.937495 1.436641 2.605001 0.000000 16 H 2.705758 1.083086 2.569289 3.632617 2.794937 17 H 3.991954 1.082077 2.861074 3.226716 3.752559 18 H 1.082634 3.982209 3.903080 4.901940 2.666933 19 H 1.083710 2.691404 3.063407 4.320721 2.189555 16 17 18 19 16 H 0.000000 17 H 1.802543 0.000000 18 H 3.730026 5.059714 0.000000 19 H 2.099755 3.720747 1.805874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304694 0.8000242 0.6820248 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9032647355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000425 0.000194 0.000307 Rot= 1.000000 -0.000033 0.000039 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628001913424E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.89D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109565 -0.000149566 -0.000178704 2 6 -0.000443530 0.000089766 0.000093188 3 6 -0.000632191 0.000321595 0.000416228 4 6 -0.000400966 0.000183255 0.000374549 5 6 -0.000034549 -0.000057008 -0.000049859 6 6 0.000008177 -0.000141351 -0.000187903 7 1 0.000007053 -0.000031141 -0.000037712 8 1 -0.000049161 0.000000958 -0.000002172 9 1 0.000005844 -0.000007801 -0.000016954 10 1 0.000014670 -0.000016822 -0.000032529 11 6 -0.002032320 0.001286452 0.001705439 12 6 -0.001494716 0.000303111 0.002087903 13 16 0.002193037 -0.000767515 -0.003009848 14 8 0.000411961 -0.000772264 -0.000268652 15 8 0.003223760 -0.000469789 -0.001406869 16 1 -0.000070862 -0.000003398 0.000018949 17 1 -0.000153285 0.000040082 0.000230011 18 1 -0.000333068 0.000126392 0.000346660 19 1 -0.000110291 0.000065043 -0.000081724 ------------------------------------------------------------------- Cartesian Forces: Max 0.003223760 RMS 0.000888337 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001220 at pt 14 Maximum DWI gradient std dev = 0.022530162 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 0.79689 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822083 0.156957 -0.751527 2 6 0 -1.990147 1.184209 -0.478522 3 6 0 -0.815312 1.021869 0.383006 4 6 0 -0.535551 -0.324189 0.913465 5 6 0 -1.471787 -1.395555 0.558433 6 6 0 -2.555473 -1.166917 -0.214160 7 1 0 -3.702267 0.279210 -1.379402 8 1 0 -2.165603 2.181667 -0.882964 9 1 0 -1.254838 -2.387623 0.954008 10 1 0 -3.257740 -1.961820 -0.464942 11 6 0 0.024727 2.064532 0.590631 12 6 0 0.591827 -0.605510 1.621443 13 16 0 2.044653 -0.275192 -0.298526 14 8 0 1.783666 -1.386599 -1.143418 15 8 0 1.790159 1.126245 -0.458345 16 1 0 1.200230 0.149597 2.103213 17 1 0 0.828690 -1.607846 1.952668 18 1 0 -0.082482 3.013386 0.080788 19 1 0 0.844167 2.057980 1.299313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349776 0.000000 3 C 2.462187 1.465886 0.000000 4 C 2.869133 2.515700 1.473610 0.000000 5 C 2.439177 2.828278 2.511110 1.466428 0.000000 6 C 1.453439 2.432545 2.859292 2.462075 1.350389 7 H 1.088071 2.135875 3.462966 3.955935 3.396333 8 H 2.132532 1.090541 2.184284 3.487627 3.918612 9 H 3.440929 3.918011 3.484804 2.185583 1.089837 10 H 2.182005 3.391825 3.948022 3.462969 2.134849 11 C 3.680292 2.444948 1.354960 2.474696 3.769985 12 C 4.226951 3.778828 2.482363 1.360645 2.452074 13 S 4.906840 4.294399 3.213449 2.851101 3.788792 14 O 4.873301 4.614413 3.858157 3.276926 3.673466 15 O 4.722102 3.780804 2.739935 3.065052 4.246599 16 H 4.932402 4.232527 2.789692 2.157060 3.451596 17 H 4.873945 4.653182 3.475915 2.142165 2.698362 18 H 4.044421 2.701463 2.143482 3.469587 4.647265 19 H 4.610989 3.457964 2.160328 2.779790 4.223678 6 7 8 9 10 6 C 0.000000 7 H 2.182707 0.000000 8 H 3.436904 2.495421 0.000000 9 H 2.132227 4.306589 5.008230 0.000000 10 H 1.089928 2.460906 4.305345 2.491254 0.000000 11 C 4.212764 4.578087 2.642488 4.646612 5.300975 12 C 3.686477 5.312912 4.652293 2.651710 4.583857 13 S 4.686518 5.873903 4.909580 4.113131 5.566667 14 O 4.442961 5.738124 5.328891 3.825408 5.119276 15 O 4.919627 5.633165 4.116098 4.859425 5.917556 16 H 4.605294 6.014971 4.937144 3.712885 5.561205 17 H 4.042539 5.932389 5.600626 2.438537 4.761203 18 H 4.865965 4.765576 2.441304 5.595340 5.927290 19 H 4.924238 5.568626 3.719724 4.928331 6.008081 11 12 13 14 15 11 C 0.000000 12 C 2.917756 0.000000 13 S 3.216366 2.430246 0.000000 14 O 4.243948 3.110472 1.420275 0.000000 15 O 2.257760 2.959812 1.433295 2.604564 0.000000 16 H 2.708632 1.082794 2.581056 3.638806 2.804182 17 H 3.998482 1.081893 2.884859 3.247565 3.769968 18 H 1.082478 3.990579 3.934886 4.933666 2.712701 19 H 1.083400 2.694740 3.072125 4.326051 2.202815 16 17 18 19 16 H 0.000000 17 H 1.802584 0.000000 18 H 3.733208 5.068526 0.000000 19 H 2.101181 3.723626 1.804518 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214096 0.7961912 0.6795515 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4973877482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 0.000045 -0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.676113453193E-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=3.72D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133355 -0.000166881 -0.000201365 2 6 -0.000546843 0.000091179 0.000148516 3 6 -0.000711688 0.000375719 0.000483311 4 6 -0.000452036 0.000226377 0.000435323 5 6 -0.000055144 -0.000037809 -0.000053874 6 6 0.000025775 -0.000170774 -0.000232493 7 1 0.000007514 -0.000034874 -0.000043078 8 1 -0.000060241 0.000002005 0.000005911 9 1 0.000008093 -0.000005398 -0.000017986 10 1 0.000020901 -0.000021741 -0.000041126 11 6 -0.002163647 0.001290938 0.001794565 12 6 -0.001623476 0.000414788 0.002184017 13 16 0.002423920 -0.000856602 -0.003295077 14 8 0.000460056 -0.000884064 -0.000314733 15 8 0.003501124 -0.000481222 -0.001437195 16 1 -0.000078500 0.000013714 0.000033569 17 1 -0.000167147 0.000053530 0.000247748 18 1 -0.000345215 0.000122623 0.000362555 19 1 -0.000110091 0.000068492 -0.000058588 ------------------------------------------------------------------- Cartesian Forces: Max 0.003501124 RMS 0.000959610 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000836 at pt 33 Maximum DWI gradient std dev = 0.015844535 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 1.06254 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822899 0.156170 -0.752838 2 6 0 -1.994062 1.184651 -0.477610 3 6 0 -0.819349 1.024979 0.386191 4 6 0 -0.537848 -0.322985 0.916684 5 6 0 -1.472444 -1.395808 0.557919 6 6 0 -2.555074 -1.168240 -0.215560 7 1 0 -3.701924 0.276599 -1.382771 8 1 0 -2.170377 2.181944 -0.882141 9 1 0 -1.254180 -2.387929 0.952742 10 1 0 -3.256016 -1.963655 -0.468238 11 6 0 0.010420 2.071849 0.601810 12 6 0 0.580959 -0.602693 1.634837 13 16 0 2.050387 -0.277027 -0.306308 14 8 0 1.785861 -1.390843 -1.144975 15 8 0 1.806742 1.123572 -0.464859 16 1 0 1.196636 0.153203 2.105368 17 1 0 0.817120 -1.603717 1.969947 18 1 0 -0.107171 3.025794 0.104199 19 1 0 0.840735 2.061176 1.297253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349257 0.000000 3 C 2.463012 1.466833 0.000000 4 C 2.870253 2.517455 1.475693 0.000000 5 C 2.439354 2.828988 2.513212 1.467355 0.000000 6 C 1.454118 2.433002 2.860953 2.462850 1.349868 7 H 1.088119 2.135572 3.463891 3.957066 3.396145 8 H 2.132197 1.090562 2.184608 3.489354 3.919336 9 H 3.441268 3.918758 3.486832 2.185961 1.089876 10 H 2.182257 3.391821 3.949598 3.463848 2.134613 11 C 3.678667 2.443402 1.353124 2.476887 3.771665 12 C 4.226478 3.779916 2.483806 1.358569 2.450561 13 S 4.912836 4.303883 3.226477 2.863002 3.795905 14 O 4.877263 4.622377 3.868822 3.284872 3.676469 15 O 4.738394 3.801316 2.762311 3.081930 4.259861 16 H 4.932141 4.232755 2.789222 2.155960 3.452249 17 H 4.874474 4.654920 3.477981 2.141396 2.697991 18 H 4.042825 2.699753 2.142424 3.472742 4.649774 19 H 4.610221 3.457530 2.158615 2.780207 4.224708 6 7 8 9 10 6 C 0.000000 7 H 2.182935 0.000000 8 H 3.437449 2.495317 0.000000 9 H 2.131877 4.306482 5.008988 0.000000 10 H 1.089886 2.460476 4.305336 2.491293 0.000000 11 C 4.212841 4.576350 2.640096 4.648869 5.300933 12 C 3.684904 5.312457 4.653948 2.649539 4.582305 13 S 4.691776 5.878295 4.918635 4.118407 5.570354 14 O 4.444894 5.740444 5.337201 3.825761 5.119239 15 O 4.933558 5.648480 4.136636 4.869238 5.929798 16 H 4.605241 6.014835 4.937386 3.713812 5.561533 17 H 4.042001 5.932796 5.602747 2.437207 4.760749 18 H 4.866661 4.763549 2.437574 5.598576 5.927690 19 H 4.924353 5.568034 3.719024 4.929696 6.008294 11 12 13 14 15 11 C 0.000000 12 C 2.923326 0.000000 13 S 3.240889 2.456282 0.000000 14 O 4.265405 3.130547 1.419126 0.000000 15 O 2.294294 2.981822 1.430447 2.604856 0.000000 16 H 2.710904 1.082514 2.594257 3.646367 2.814234 17 H 4.004042 1.081721 2.909019 3.269023 3.787577 18 H 1.082338 3.997786 3.966383 4.964946 2.757778 19 H 1.083134 2.697711 3.082509 4.332918 2.217502 16 17 18 19 16 H 0.000000 17 H 1.802537 0.000000 18 H 3.735823 5.076190 0.000000 19 H 2.102398 3.726194 1.803439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6124846 0.7922603 0.6770023 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0879630368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 0.000050 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.726111501331E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.93D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154078 -0.000180027 -0.000210822 2 6 -0.000623713 0.000092720 0.000204340 3 6 -0.000772043 0.000397580 0.000525483 4 6 -0.000496008 0.000264337 0.000469813 5 6 -0.000067194 -0.000013727 -0.000049988 6 6 0.000043953 -0.000188848 -0.000272533 7 1 0.000007123 -0.000036750 -0.000045483 8 1 -0.000069464 0.000003319 0.000014965 9 1 0.000009924 -0.000002563 -0.000017710 10 1 0.000027086 -0.000025601 -0.000048494 11 6 -0.002151184 0.001223116 0.001775957 12 6 -0.001640401 0.000510247 0.002146650 13 16 0.002519374 -0.000914569 -0.003380959 14 8 0.000483892 -0.000937341 -0.000346656 15 8 0.003583490 -0.000464948 -0.001379962 16 1 -0.000084665 0.000028072 0.000045486 17 1 -0.000170095 0.000064429 0.000249680 18 1 -0.000335403 0.000111314 0.000354982 19 1 -0.000110593 0.000069240 -0.000034749 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583490 RMS 0.000975665 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= -0.0002757202 Current lowest Hessian eigenvalue = 0.0000120667 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000562 at pt 67 Maximum DWI gradient std dev = 0.012427213 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 1.32820 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.823866 0.155242 -0.754185 2 6 0 -1.998370 1.185147 -0.476319 3 6 0 -0.823876 1.028042 0.389599 4 6 0 -0.540556 -0.321488 0.920007 5 6 0 -1.473112 -1.395902 0.557473 6 6 0 -2.554591 -1.169624 -0.217239 7 1 0 -3.701644 0.273856 -1.386274 8 1 0 -2.175826 2.182334 -0.880653 9 1 0 -1.253400 -2.388055 0.951506 10 1 0 -3.253847 -1.965775 -0.472089 11 6 0 -0.003463 2.078761 0.612782 12 6 0 0.570259 -0.599302 1.647914 13 16 0 2.056298 -0.279045 -0.314199 14 8 0 1.788149 -1.395273 -1.146672 15 8 0 1.823548 1.121092 -0.471060 16 1 0 1.192206 0.157368 2.108238 17 1 0 0.805432 -1.598928 1.987341 18 1 0 -0.131110 3.037386 0.127067 19 1 0 0.836309 2.064643 1.296354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348836 0.000000 3 C 2.463733 1.467628 0.000000 4 C 2.871184 2.518908 1.477442 0.000000 5 C 2.439474 2.829565 2.514994 1.468148 0.000000 6 C 1.454678 2.433403 2.862405 2.463534 1.349436 7 H 1.088163 2.135325 3.464689 3.958010 3.395968 8 H 2.131913 1.090577 2.184880 3.490789 3.919922 9 H 3.441526 3.919367 3.488545 2.186284 1.089909 10 H 2.182470 3.391836 3.950975 3.464615 2.134425 11 C 3.677390 2.442200 1.351628 2.478719 3.773090 12 C 4.226051 3.780804 2.484999 1.356812 2.449285 13 S 4.919166 4.313986 3.240249 2.875538 3.803146 14 O 4.881478 4.630947 3.880111 3.293485 3.679665 15 O 4.755154 3.822459 2.785364 3.099209 4.273302 16 H 4.931766 4.232735 2.788617 2.154916 3.452744 17 H 4.874924 4.656394 3.479712 2.140733 2.697685 18 H 4.041571 2.698429 2.141567 3.475404 4.651909 19 H 4.609491 3.457063 2.157072 2.780470 4.225487 6 7 8 9 10 6 C 0.000000 7 H 2.183119 0.000000 8 H 3.437907 2.495207 0.000000 9 H 2.131581 4.306377 5.009604 0.000000 10 H 1.089846 2.460123 4.305330 2.491331 0.000000 11 C 4.212979 4.574981 2.638227 4.650754 5.300964 12 C 3.683579 5.312048 4.655334 2.647707 4.580988 13 S 4.697109 5.882936 4.928502 4.123594 5.573834 14 O 4.446814 5.742928 5.346320 3.826093 5.118814 15 O 4.947718 5.664201 4.158004 4.879080 5.942112 16 H 4.605133 6.014562 4.937368 3.714593 5.561764 17 H 4.041563 5.933155 5.604573 2.436075 4.760369 18 H 4.867313 4.761933 2.434641 5.601307 5.928077 19 H 4.924393 5.567443 3.718356 4.930752 6.008414 11 12 13 14 15 11 C 0.000000 12 C 2.927913 0.000000 13 S 3.265143 2.482088 0.000000 14 O 4.286544 3.150640 1.418055 0.000000 15 O 2.330196 3.003422 1.427992 2.605724 0.000000 16 H 2.712520 1.082251 2.608699 3.655173 2.824914 17 H 4.008631 1.081559 2.933231 3.290782 3.805103 18 H 1.082209 4.003797 3.997272 4.995441 2.801897 19 H 1.082906 2.700181 3.094370 4.341129 2.233536 16 17 18 19 16 H 0.000000 17 H 1.802440 0.000000 18 H 3.737741 5.082631 0.000000 19 H 2.103215 3.728293 1.802598 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037442 0.7882406 0.6743808 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6767939034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 0.000054 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775650611729E-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=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.35D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171104 -0.000187195 -0.000209705 2 6 -0.000679237 0.000094479 0.000254471 3 6 -0.000812998 0.000400340 0.000548277 4 6 -0.000529273 0.000294019 0.000486929 5 6 -0.000073288 0.000009750 -0.000042116 6 6 0.000062942 -0.000198881 -0.000305650 7 1 0.000005995 -0.000037216 -0.000045409 8 1 -0.000076939 0.000004728 0.000023957 9 1 0.000011284 0.000000219 -0.000016581 10 1 0.000032879 -0.000028322 -0.000054504 11 6 -0.002055527 0.001118784 0.001688585 12 6 -0.001586052 0.000583243 0.002026336 13 16 0.002519341 -0.000945795 -0.003323098 14 8 0.000489582 -0.000942552 -0.000368860 15 8 0.003537534 -0.000442209 -0.001274992 16 1 -0.000088392 0.000039673 0.000053873 17 1 -0.000164658 0.000072142 0.000239980 18 1 -0.000312104 0.000097221 0.000331572 19 1 -0.000109985 0.000067574 -0.000013065 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537534 RMS 0.000955484 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000367 at pt 33 Maximum DWI gradient std dev = 0.010536666 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 1.59386 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.824993 0.154191 -0.755551 2 6 0 -2.003107 1.185709 -0.474645 3 6 0 -0.828897 1.031095 0.393237 4 6 0 -0.543663 -0.319709 0.923467 5 6 0 -1.473790 -1.395849 0.557095 6 6 0 -2.553996 -1.171079 -0.219205 7 1 0 -3.701468 0.270986 -1.389850 8 1 0 -2.182014 2.182861 -0.878452 9 1 0 -1.252502 -2.388005 0.950316 10 1 0 -3.251196 -1.968184 -0.476532 11 6 0 -0.016968 2.085293 0.623501 12 6 0 0.559746 -0.595360 1.660615 13 16 0 2.062378 -0.281243 -0.322143 14 8 0 1.790526 -1.399822 -1.148531 15 8 0 1.840593 1.118720 -0.476951 16 1 0 1.187035 0.162118 2.111702 17 1 0 0.793829 -1.593524 2.004584 18 1 0 -0.154112 3.048128 0.149105 19 1 0 0.830984 2.068299 1.296524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348494 0.000000 3 C 2.464361 1.468297 0.000000 4 C 2.871959 2.520114 1.478909 0.000000 5 C 2.439552 2.830036 2.516504 1.468823 0.000000 6 C 1.455145 2.433758 2.863673 2.464136 1.349077 7 H 1.088203 2.135123 3.465376 3.958799 3.395804 8 H 2.131673 1.090587 2.185105 3.491985 3.920401 9 H 3.441725 3.919867 3.489989 2.186555 1.089938 10 H 2.182653 3.391868 3.952177 3.465285 2.134274 11 C 3.676404 2.441296 1.350402 2.480206 3.774267 12 C 4.225653 3.781502 2.485946 1.355316 2.448225 13 S 4.925834 4.324740 3.254760 2.888680 3.810497 14 O 4.885940 4.640124 3.892015 3.302765 3.683060 15 O 4.772382 3.844285 2.809107 3.116878 4.286892 16 H 4.931285 4.232486 2.787871 2.153921 3.453122 17 H 4.875318 4.657635 3.481135 2.140164 2.697479 18 H 4.040654 2.697490 2.140878 3.477601 4.653701 19 H 4.608795 3.456599 2.155673 2.780541 4.225998 6 7 8 9 10 6 C 0.000000 7 H 2.183267 0.000000 8 H 3.438298 2.495102 0.000000 9 H 2.131331 4.306280 5.010110 0.000000 10 H 1.089808 2.459833 4.305329 2.491370 0.000000 11 C 4.213149 4.573930 2.636817 4.652284 5.301036 12 C 3.682467 5.311670 4.656460 2.646195 4.579883 13 S 4.702479 5.887858 4.939246 4.128683 5.577067 14 O 4.448689 5.745593 5.356271 3.826445 5.117966 15 O 4.962059 5.680359 4.180307 4.888911 5.954435 16 H 4.604981 6.014165 4.937096 3.715277 5.561927 17 H 4.041240 5.933487 5.606123 2.435190 4.760098 18 H 4.867936 4.760739 2.432478 5.603565 5.928468 19 H 4.924337 5.566872 3.717769 4.931472 6.008420 11 12 13 14 15 11 C 0.000000 12 C 2.931570 0.000000 13 S 3.289136 2.507568 0.000000 14 O 4.307338 3.170690 1.417054 0.000000 15 O 2.365542 3.024537 1.425851 2.607026 0.000000 16 H 2.713479 1.082009 2.624195 3.665103 2.836081 17 H 4.012291 1.081407 2.957187 3.312561 3.822303 18 H 1.082086 4.008648 4.027358 5.024911 2.844891 19 H 1.082715 2.702075 3.107533 4.350503 2.250827 16 17 18 19 16 H 0.000000 17 H 1.802321 0.000000 18 H 3.738919 5.087860 0.000000 19 H 2.103525 3.729836 1.801957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952260 0.7841408 0.6716889 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2652266876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 0.000056 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.823267113759E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.89D-08 Max=6.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184391 -0.000188351 -0.000200235 2 6 -0.000716981 0.000096071 0.000296081 3 6 -0.000835648 0.000391896 0.000555712 4 6 -0.000550573 0.000314465 0.000491363 5 6 -0.000075061 0.000029996 -0.000033061 6 6 0.000081739 -0.000202924 -0.000330454 7 1 0.000004346 -0.000036634 -0.000043435 8 1 -0.000082709 0.000006006 0.000032163 9 1 0.000012240 0.000002688 -0.000015035 10 1 0.000038015 -0.000029903 -0.000059031 11 6 -0.001915821 0.001001601 0.001559806 12 6 -0.001488733 0.000631626 0.001859220 13 16 0.002455110 -0.000956376 -0.003164771 14 8 0.000481656 -0.000911179 -0.000384898 15 8 0.003409673 -0.000421517 -0.001148593 16 1 -0.000089572 0.000048462 0.000058876 17 1 -0.000153470 0.000076519 0.000222553 18 1 -0.000282027 0.000083227 0.000298947 19 1 -0.000107793 0.000064327 0.000004789 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409673 RMS 0.000912495 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000228 at pt 33 Maximum DWI gradient std dev = 0.009159041 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 1.85953 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.826292 0.153034 -0.756913 2 6 0 -2.008302 1.186346 -0.472585 3 6 0 -0.834406 1.034164 0.397103 4 6 0 -0.547154 -0.317658 0.927081 5 6 0 -1.474473 -1.395660 0.556780 6 6 0 -2.553264 -1.172610 -0.221459 7 1 0 -3.701439 0.267999 -1.393437 8 1 0 -2.188994 2.183542 -0.875501 9 1 0 -1.251486 -2.387789 0.949176 10 1 0 -3.248036 -1.970876 -0.481590 11 6 0 -0.030139 2.091486 0.633911 12 6 0 0.549441 -0.590906 1.672890 13 16 0 2.068620 -0.283626 -0.330080 14 8 0 1.792983 -1.404426 -1.150577 15 8 0 1.857887 1.116381 -0.482542 16 1 0 1.181210 0.167443 2.115656 17 1 0 0.782483 -1.587569 2.021439 18 1 0 -0.176081 3.058040 0.170088 19 1 0 0.824860 2.072101 1.297634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348215 0.000000 3 C 2.464904 1.468860 0.000000 4 C 2.872604 2.521120 1.480140 0.000000 5 C 2.439601 2.830427 2.517782 1.469398 0.000000 6 C 1.455536 2.434075 2.864776 2.464663 1.348776 7 H 1.088238 2.134957 3.465966 3.959458 3.395656 8 H 2.131473 1.090592 2.185292 3.492985 3.920798 9 H 3.441880 3.920283 3.491204 2.186781 1.089963 10 H 2.182811 3.391913 3.953223 3.465868 2.134153 11 C 3.675657 2.440643 1.349390 2.481377 3.775213 12 C 4.225276 3.782028 2.486668 1.354037 2.447358 13 S 4.932851 4.336175 3.270003 2.902393 3.817937 14 O 4.890639 4.649897 3.904511 3.312698 3.686653 15 O 4.790078 3.866835 2.833545 3.134921 4.300600 16 H 4.930713 4.232037 2.786994 2.152969 3.453410 17 H 4.875673 4.658673 3.482281 2.139679 2.697389 18 H 4.040050 2.696905 2.140327 3.479378 4.655190 19 H 4.608133 3.456160 2.154398 2.780411 4.226247 6 7 8 9 10 6 C 0.000000 7 H 2.183390 0.000000 8 H 3.438637 2.495006 0.000000 9 H 2.131120 4.306195 5.010533 0.000000 10 H 1.089773 2.459593 4.305337 2.491409 0.000000 11 C 4.213329 4.573148 2.635802 4.653492 5.301130 12 C 3.681537 5.311314 4.657348 2.644974 4.578966 13 S 4.707856 5.893097 4.950927 4.133654 5.580018 14 O 4.450491 5.748448 5.367059 3.826847 5.116667 15 O 4.976535 5.696981 4.203629 4.898696 5.966708 16 H 4.604796 6.013660 4.936593 3.715898 5.562042 17 H 4.041038 5.933807 5.607425 2.434569 4.759954 18 H 4.868542 4.759946 2.431012 5.605402 5.928877 19 H 4.924177 5.566330 3.717291 4.931862 6.008309 11 12 13 14 15 11 C 0.000000 12 C 2.934385 0.000000 13 S 3.312888 2.532630 0.000000 14 O 4.327768 3.190640 1.416116 0.000000 15 O 2.400405 3.045119 1.423964 2.608630 0.000000 16 H 2.713830 1.081789 2.640564 3.676046 2.847632 17 H 4.015101 1.081264 2.980614 3.334118 3.838980 18 H 1.081969 4.012431 4.056548 5.053214 2.886692 19 H 1.082556 2.703383 3.121833 4.360877 2.269267 16 17 18 19 16 H 0.000000 17 H 1.802201 0.000000 18 H 3.739388 5.091957 0.000000 19 H 2.103299 3.730801 1.801477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869585 0.7799700 0.6689270 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8542620572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 0.000058 -0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868110395066E-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 -0.000194283 -0.000184360 -0.000184338 2 6 -0.000739641 0.000096945 0.000328239 3 6 -0.000841726 0.000376962 0.000550751 4 6 -0.000559745 0.000326026 0.000485368 5 6 -0.000073426 0.000046094 -0.000024887 6 6 0.000098907 -0.000202187 -0.000346248 7 1 0.000002366 -0.000035304 -0.000040108 8 1 -0.000086823 0.000006956 0.000039156 9 1 0.000012909 0.000004736 -0.000013433 10 1 0.000042290 -0.000030398 -0.000061964 11 6 -0.001757363 0.000886241 0.001409105 12 6 -0.001368242 0.000656220 0.001670593 13 16 0.002350109 -0.000951863 -0.002940240 14 8 0.000463743 -0.000853998 -0.000396978 15 8 0.003232385 -0.000405512 -0.001017214 16 1 -0.000088493 0.000054522 0.000061052 17 1 -0.000138890 0.000077784 0.000200716 18 1 -0.000250012 0.000070783 0.000262295 19 1 -0.000104067 0.000060352 0.000018135 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232385 RMS 0.000856188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000131 at pt 33 Maximum DWI gradient std dev = 0.008090872 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 2.12519 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.827774 0.151787 -0.758245 2 6 0 -2.013976 1.187064 -0.470136 3 6 0 -0.840392 1.037273 0.401189 4 6 0 -0.551007 -0.315351 0.930851 5 6 0 -1.475153 -1.395347 0.556516 6 6 0 -2.552383 -1.174216 -0.223992 7 1 0 -3.701598 0.264904 -1.396969 8 1 0 -2.196805 2.184385 -0.871782 9 1 0 -1.250341 -2.387419 0.948076 10 1 0 -3.244356 -1.973840 -0.487257 11 6 0 -0.043024 2.097392 0.643959 12 6 0 0.539364 -0.585992 1.684700 13 16 0 2.075019 -0.286200 -0.337941 14 8 0 1.795510 -1.409018 -1.152840 15 8 0 1.875434 1.114012 -0.487847 16 1 0 1.174819 0.173314 2.120011 17 1 0 0.771530 -1.581142 2.037710 18 1 0 -0.197012 3.067182 0.189855 19 1 0 0.818032 2.076043 1.299530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347988 0.000000 3 C 2.465372 1.469335 0.000000 4 C 2.873140 2.521963 1.481174 0.000000 5 C 2.439632 2.830758 2.518867 1.469886 0.000000 6 C 1.455867 2.434360 2.865737 2.465121 1.348524 7 H 1.088270 2.134822 3.466472 3.960009 3.395526 8 H 2.131306 1.090594 2.185447 3.493826 3.921135 9 H 3.442004 3.920637 3.492228 2.186968 1.089984 10 H 2.182948 3.391967 3.954134 3.466374 2.134056 11 C 3.675104 2.440196 1.348550 2.482274 3.775959 12 C 4.224916 3.782406 2.487190 1.352938 2.446657 13 S 4.940230 4.348318 3.285957 2.916624 3.825439 14 O 4.895567 4.660249 3.917566 3.323254 3.690436 15 O 4.808239 3.890137 2.858668 3.153315 4.314396 16 H 4.930068 4.231425 2.786009 2.152061 3.453630 17 H 4.876002 4.659539 3.483187 2.139268 2.697414 18 H 4.039719 2.696626 2.139891 3.480793 4.656421 19 H 4.607504 3.455759 2.153237 2.780100 4.226265 6 7 8 9 10 6 C 0.000000 7 H 2.183491 0.000000 8 H 3.438934 2.494921 0.000000 9 H 2.130944 4.306125 5.010895 0.000000 10 H 1.089740 2.459394 4.305352 2.491450 0.000000 11 C 4.213507 4.572589 2.635112 4.654421 5.301236 12 C 3.680763 5.310976 4.658026 2.644012 4.578215 13 S 4.713216 5.898691 4.963594 4.138476 5.582667 14 O 4.452198 5.751505 5.378673 3.827313 5.114907 15 O 4.991109 5.714086 4.228030 4.908397 5.978886 16 H 4.604587 6.013067 4.935897 3.716474 5.562123 17 H 4.040951 5.934120 5.608507 2.434204 4.759938 18 H 4.869138 4.759506 2.430140 5.606878 5.929308 19 H 4.923921 5.565823 3.716931 4.931955 6.008090 11 12 13 14 15 11 C 0.000000 12 C 2.936472 0.000000 13 S 3.336427 2.557183 0.000000 14 O 4.347827 3.210437 1.415241 0.000000 15 O 2.434851 3.065135 1.422287 2.610419 0.000000 16 H 2.713659 1.081593 2.657638 3.687897 2.859492 17 H 4.017169 1.081129 3.003277 3.355260 3.854983 18 H 1.081858 4.015283 4.084834 5.080290 2.927317 19 H 1.082426 2.704153 3.137120 4.372097 2.288738 16 17 18 19 16 H 0.000000 17 H 1.802090 0.000000 18 H 3.739237 5.095052 0.000000 19 H 2.102585 3.731229 1.801125 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789643 0.7757377 0.6660954 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4446693074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000503 0.000232 0.000386 Rot= 1.000000 -0.000030 0.000058 -0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909750457095E-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 -0.000201399 -0.000176365 -0.000163662 2 6 -0.000749509 0.000096608 0.000350961 3 6 -0.000833335 0.000358436 0.000535657 4 6 -0.000557276 0.000329668 0.000470214 5 6 -0.000068899 0.000058054 -0.000019101 6 6 0.000113089 -0.000197546 -0.000352882 7 1 0.000000205 -0.000033466 -0.000035886 8 1 -0.000089363 0.000007445 0.000044714 9 1 0.000013447 0.000006344 -0.000012055 10 1 0.000045553 -0.000029902 -0.000063244 11 6 -0.001596088 0.000780807 0.001250448 12 6 -0.001238258 0.000659969 0.001477581 13 16 0.002221347 -0.000936594 -0.002676683 14 8 0.000438857 -0.000780622 -0.000406214 15 8 0.003028424 -0.000394033 -0.000890368 16 1 -0.000085626 0.000058065 0.000061056 17 1 -0.000122845 0.000076452 0.000177074 18 1 -0.000219169 0.000060371 0.000225387 19 1 -0.000099156 0.000056309 0.000027003 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028424 RMS 0.000793238 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 = 0.007240110 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 2.39085 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.829457 0.150466 -0.759513 2 6 0 -2.020143 1.187865 -0.467302 3 6 0 -0.846834 1.040438 0.405475 4 6 0 -0.555186 -0.312802 0.934761 5 6 0 -1.475814 -1.394922 0.556284 6 6 0 -2.551348 -1.175892 -0.226786 7 1 0 -3.701988 0.261713 -1.400380 8 1 0 -2.205473 2.185388 -0.867292 9 1 0 -1.249049 -2.386907 0.946988 10 1 0 -3.240163 -1.977056 -0.493503 11 6 0 -0.055668 2.103071 0.653591 12 6 0 0.529536 -0.580678 1.696009 13 16 0 2.081572 -0.288975 -0.345659 14 8 0 1.798095 -1.413539 -1.155347 15 8 0 1.893233 1.111560 -0.492878 16 1 0 1.167941 0.179677 2.124694 17 1 0 0.761072 -1.574330 2.053239 18 1 0 -0.216968 3.075642 0.208312 19 1 0 0.810593 2.080142 1.302039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347803 0.000000 3 C 2.465774 1.469738 0.000000 4 C 2.873585 2.522673 1.482046 0.000000 5 C 2.439651 2.831044 2.519789 1.470301 0.000000 6 C 1.456148 2.434619 2.866572 2.465518 1.348312 7 H 1.088300 2.134712 3.466905 3.960469 3.395412 8 H 2.131168 1.090593 2.185577 3.494538 3.921427 9 H 3.442107 3.920943 3.493094 2.187123 1.090003 10 H 2.183069 3.392028 3.954927 3.466811 2.133977 11 C 3.674702 2.439911 1.347848 2.482945 3.776537 12 C 4.224571 3.782661 2.487547 1.351991 2.446098 13 S 4.947988 4.361183 3.302589 2.931302 3.832964 14 O 4.900717 4.671151 3.931134 3.334382 3.694388 15 O 4.826862 3.914204 2.884452 3.172021 4.328241 16 H 4.929370 4.230693 2.784949 2.151196 3.453796 17 H 4.876310 4.660258 3.483891 2.138921 2.697540 18 H 4.039609 2.696590 2.139547 3.481907 4.657437 19 H 4.606909 3.455401 2.152180 2.779645 4.226095 6 7 8 9 10 6 C 0.000000 7 H 2.183576 0.000000 8 H 3.439197 2.494847 0.000000 9 H 2.130795 4.306070 5.011211 0.000000 10 H 1.089710 2.459227 4.305373 2.491491 0.000000 11 C 4.213677 4.572204 2.634677 4.655119 5.301345 12 C 3.680118 5.310654 4.658531 2.643267 4.577605 13 S 4.718548 5.904681 4.977281 4.143101 5.585010 14 O 4.453802 5.754774 5.391086 3.827837 5.112692 15 O 5.005751 5.731693 4.253550 4.917969 5.990935 16 H 4.604360 6.012411 4.935056 3.717012 5.562178 17 H 4.040965 5.934429 5.609400 2.434062 4.760038 18 H 4.869721 4.759354 2.429738 5.608055 5.929756 19 H 4.923587 5.565352 3.716683 4.931806 6.007782 11 12 13 14 15 11 C 0.000000 12 C 2.937959 0.000000 13 S 3.359788 2.581146 0.000000 14 O 4.367521 3.230036 1.414426 0.000000 15 O 2.468948 3.084569 1.420789 2.612287 0.000000 16 H 2.713080 1.081420 2.675256 3.700554 2.871609 17 H 4.018626 1.081003 3.024991 3.375840 3.870208 18 H 1.081752 4.017361 4.112276 5.106153 2.966856 19 H 1.082321 2.704472 3.153254 4.384030 2.309110 16 17 18 19 16 H 0.000000 17 H 1.801995 0.000000 18 H 3.738597 5.097309 0.000000 19 H 2.101482 3.731209 1.800873 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712620 0.7714537 0.6631941 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0370680849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 0.000058 -0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948039876499E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.37D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.80D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000206511 -0.000165532 -0.000139576 2 6 -0.000748615 0.000094758 0.000364718 3 6 -0.000812850 0.000338115 0.000512349 4 6 -0.000544233 0.000326697 0.000446934 5 6 -0.000061738 0.000066303 -0.000016662 6 6 0.000123268 -0.000189696 -0.000350745 7 1 -0.000002048 -0.000031312 -0.000031121 8 1 -0.000090443 0.000007406 0.000048771 9 1 0.000013981 0.000007541 -0.000011103 10 1 0.000047716 -0.000028561 -0.000062901 11 6 -0.001441519 0.000688725 0.001093701 12 6 -0.001107991 0.000647042 0.001291202 13 16 0.002080689 -0.000913769 -0.002395578 14 8 0.000409596 -0.000698984 -0.000412802 15 8 0.002813647 -0.000385874 -0.000772830 16 1 -0.000081497 0.000059456 0.000059493 17 1 -0.000106751 0.000073185 0.000153517 18 1 -0.000191212 0.000051919 0.000190699 19 1 -0.000093487 0.000052581 0.000031934 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813647 RMS 0.000728271 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 = 0.006570398 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 2.65652 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.831360 0.149086 -0.760682 2 6 0 -2.026809 1.188745 -0.464091 3 6 0 -0.853702 1.043669 0.409929 4 6 0 -0.559649 -0.310028 0.938774 5 6 0 -1.476436 -1.394393 0.556055 6 6 0 -2.550164 -1.177630 -0.229809 7 1 0 -3.702657 0.258441 -1.403596 8 1 0 -2.215005 2.186540 -0.862051 9 1 0 -1.247576 -2.386267 0.945867 10 1 0 -3.235485 -1.980497 -0.500263 11 6 0 -0.068123 2.108585 0.662766 12 6 0 0.519974 -0.575022 1.706795 13 16 0 2.088272 -0.291957 -0.353166 14 8 0 1.800722 -1.417936 -1.158124 15 8 0 1.911281 1.108982 -0.497647 16 1 0 1.160651 0.186473 2.129644 17 1 0 0.751173 -1.567217 2.067916 18 1 0 -0.236064 3.083521 0.225424 19 1 0 0.802628 2.084435 1.304986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347650 0.000000 3 C 2.466119 1.470081 0.000000 4 C 2.873953 2.523273 1.482781 0.000000 5 C 2.439661 2.831292 2.520576 1.470652 0.000000 6 C 1.456390 2.434855 2.867301 2.465860 1.348133 7 H 1.088327 2.134620 3.467276 3.960852 3.395314 8 H 2.131054 1.090589 2.185688 3.495143 3.921683 9 H 3.442193 3.921211 3.493828 2.187250 1.090020 10 H 2.183176 3.392094 3.955620 3.467188 2.133913 11 C 3.674414 2.439747 1.347259 2.483438 3.776981 12 C 4.224241 3.782820 2.487772 1.351172 2.445654 13 S 4.956144 4.374777 3.319853 2.946341 3.840467 14 O 4.906088 4.682569 3.945155 3.346011 3.698476 15 O 4.845950 3.939040 2.910857 3.190986 4.342096 16 H 4.928644 4.229883 2.783851 2.150376 3.453917 17 H 4.876597 4.660855 3.484433 2.138631 2.697745 18 H 4.039663 2.696734 2.139278 3.482779 4.658278 19 H 4.606346 3.455084 2.151220 2.779094 4.225787 6 7 8 9 10 6 C 0.000000 7 H 2.183647 0.000000 8 H 3.439433 2.494784 0.000000 9 H 2.130670 4.306028 5.011492 0.000000 10 H 1.089682 2.459086 4.305400 2.491531 0.000000 11 C 4.213837 4.571950 2.634435 4.655636 5.301454 12 C 3.679581 5.310349 4.658896 2.642698 4.577111 13 S 4.723846 5.911108 4.992005 4.147469 5.587056 14 O 4.455303 5.758270 5.404255 3.828388 5.110052 15 O 5.020440 5.749823 4.280205 4.927360 6.002840 16 H 4.604122 6.011716 4.934122 3.717509 5.562211 17 H 4.041057 5.934730 5.610135 2.434098 4.760230 18 H 4.870287 4.759417 2.429688 5.608990 5.930213 19 H 4.923197 5.564914 3.716528 4.931479 6.007409 11 12 13 14 15 11 C 0.000000 12 C 2.938980 0.000000 13 S 3.383010 2.604443 0.000000 14 O 4.386863 3.249396 1.413672 0.000000 15 O 2.502759 3.103413 1.419448 2.614148 0.000000 16 H 2.712219 1.081269 2.693274 3.713924 2.883943 17 H 4.019603 1.080885 3.045613 3.395757 3.884586 18 H 1.081653 4.018830 4.138980 5.130868 3.005449 19 H 1.082236 2.704452 3.170109 4.396556 2.330258 16 17 18 19 16 H 0.000000 17 H 1.801919 0.000000 18 H 3.737614 5.098900 0.000000 19 H 2.100120 3.730854 1.800696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638683 0.7671280 0.6602231 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6320002966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 0.000057 -0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.983014673602E-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 -0.000210414 -0.000152938 -0.000113217 2 6 -0.000738787 0.000091357 0.000370245 3 6 -0.000782799 0.000317071 0.000482552 4 6 -0.000522210 0.000318482 0.000416768 5 6 -0.000052157 0.000071380 -0.000017964 6 6 0.000128886 -0.000179274 -0.000340757 7 1 -0.000004354 -0.000028995 -0.000026066 8 1 -0.000090208 0.000006847 0.000051361 9 1 0.000014609 0.000008385 -0.000010693 10 1 0.000048753 -0.000026550 -0.000061070 11 6 -0.001298709 0.000610414 0.000945545 12 6 -0.000983360 0.000622069 0.001117942 13 16 0.001936150 -0.000885521 -0.002113360 14 8 0.000378131 -0.000615395 -0.000416484 15 8 0.002598877 -0.000379570 -0.000666348 16 1 -0.000076560 0.000059149 0.000056872 17 1 -0.000091537 0.000068674 0.000131294 18 1 -0.000166844 0.000045108 0.000159624 19 1 -0.000087467 0.000049308 0.000033754 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598877 RMS 0.000664400 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 = 0.006071310 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 2.92218 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.833508 0.147660 -0.761707 2 6 0 -2.033969 1.189699 -0.460522 3 6 0 -0.860958 1.046974 0.414509 4 6 0 -0.564342 -0.307049 0.942840 5 6 0 -1.476989 -1.393773 0.555792 6 6 0 -2.548848 -1.179416 -0.233016 7 1 0 -3.703659 0.255103 -1.406536 8 1 0 -2.225392 2.187823 -0.856097 9 1 0 -1.245878 -2.385517 0.944645 10 1 0 -3.230373 -1.984129 -0.507449 11 6 0 -0.080435 2.113993 0.671452 12 6 0 0.510691 -0.569083 1.717041 13 16 0 2.095114 -0.295154 -0.360404 14 8 0 1.803378 -1.422163 -1.161189 15 8 0 1.929571 1.106246 -0.502157 16 1 0 1.153016 0.193641 2.134809 17 1 0 0.741868 -1.559879 2.081670 18 1 0 -0.254441 3.090920 0.241208 19 1 0 0.794210 2.088962 1.308209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347524 0.000000 3 C 2.466416 1.470376 0.000000 4 C 2.874257 2.523783 1.483405 0.000000 5 C 2.439665 2.831510 2.521250 1.470952 0.000000 6 C 1.456597 2.435070 2.867939 2.466156 1.347980 7 H 1.088352 2.134544 3.467595 3.961173 3.395230 8 H 2.130958 1.090584 2.185785 3.495660 3.921908 9 H 3.442266 3.921448 3.494453 2.187355 1.090034 10 H 2.183271 3.392163 3.956225 3.467515 2.133860 11 C 3.674210 2.439668 1.346761 2.483800 3.777322 12 C 4.223930 3.782907 2.487900 1.350461 2.445298 13 S 4.964720 4.389093 3.337688 2.961637 3.847895 14 O 4.911685 4.694465 3.959565 3.358053 3.702653 15 O 4.865509 3.964637 2.937829 3.210143 4.355915 16 H 4.927910 4.229037 2.782751 2.149605 3.453999 17 H 4.876864 4.661351 3.484847 2.138388 2.698003 18 H 4.039828 2.696996 2.139068 3.483463 4.658976 19 H 4.605816 3.454805 2.150353 2.778493 4.225389 6 7 8 9 10 6 C 0.000000 7 H 2.183708 0.000000 8 H 3.439644 2.494727 0.000000 9 H 2.130563 4.305998 5.011742 0.000000 10 H 1.089657 2.458966 4.305430 2.491568 0.000000 11 C 4.213985 4.571789 2.634330 4.656015 5.301558 12 C 3.679132 5.310062 4.659154 2.642264 4.576710 13 S 4.729115 5.918018 5.007759 4.151505 5.588834 14 O 4.456715 5.762020 5.418124 3.828910 5.107038 15 O 5.035169 5.768503 4.307992 4.936509 6.014605 16 H 4.603877 6.011007 4.933145 3.717961 5.562222 17 H 4.041205 5.935019 5.610737 2.434263 4.760486 18 H 4.870827 4.759625 2.429878 5.609735 5.930664 19 H 4.922774 5.564504 3.716448 4.931034 6.006992 11 12 13 14 15 11 C 0.000000 12 C 2.939657 0.000000 13 S 3.406132 2.627016 0.000000 14 O 4.405875 3.268485 1.412981 0.000000 15 O 2.536343 3.121664 1.418246 2.615932 0.000000 16 H 2.711194 1.081138 2.711560 3.727922 2.896459 17 H 4.020228 1.080775 3.065050 3.414953 3.898079 18 H 1.081561 4.019842 4.165074 5.154538 3.043260 19 H 1.082169 2.704205 3.187575 4.409575 2.352063 16 17 18 19 16 H 0.000000 17 H 1.801860 0.000000 18 H 3.736427 5.099987 0.000000 19 H 2.098631 3.730284 1.800577 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567995 0.7627705 0.6571832 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2299775242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 0.000055 -0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101482372180E-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 -0.000213778 -0.000139492 -0.000085567 2 6 -0.000721696 0.000086569 0.000368472 3 6 -0.000745672 0.000296007 0.000447958 4 6 -0.000493162 0.000306333 0.000381269 5 6 -0.000040457 0.000073841 -0.000022859 6 6 0.000129849 -0.000166924 -0.000324245 7 1 -0.000006694 -0.000026635 -0.000020911 8 1 -0.000088821 0.000005834 0.000052594 9 1 0.000015393 0.000008941 -0.000010858 10 1 0.000048710 -0.000024069 -0.000057999 11 6 -0.001169745 0.000544510 0.000810090 12 6 -0.000867793 0.000589453 0.000961055 13 16 0.001792902 -0.000853270 -0.001842089 14 8 0.000346243 -0.000534404 -0.000416781 15 8 0.002391204 -0.000373881 -0.000570903 16 1 -0.000071245 0.000057611 0.000053580 17 1 -0.000077728 0.000063539 0.000111111 18 1 -0.000146092 0.000039570 0.000132737 19 1 -0.000081418 0.000046469 0.000033346 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391204 RMS 0.000603605 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 = 0.005741447 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 3.18785 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.835932 0.146204 -0.762542 2 6 0 -2.041613 1.190717 -0.456620 3 6 0 -0.868560 1.050352 0.419167 4 6 0 -0.569207 -0.303884 0.946898 5 6 0 -1.477441 -1.393071 0.555447 6 6 0 -2.547426 -1.181235 -0.236358 7 1 0 -3.705055 0.251716 -1.409113 8 1 0 -2.236605 2.189211 -0.849489 9 1 0 -1.243898 -2.384674 0.943242 10 1 0 -3.224892 -1.987912 -0.514951 11 6 0 -0.092651 2.119347 0.679631 12 6 0 0.501696 -0.562906 1.726737 13 16 0 2.102087 -0.298568 -0.367325 14 8 0 1.806053 -1.426189 -1.164552 15 8 0 1.948098 1.103327 -0.506406 16 1 0 1.145094 0.201129 2.140142 17 1 0 0.733172 -1.552375 2.094468 18 1 0 -0.272247 3.097936 0.255723 19 1 0 0.785399 2.093757 1.311570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347419 0.000000 3 C 2.466672 1.470632 0.000000 4 C 2.874510 2.524217 1.483936 0.000000 5 C 2.439664 2.831700 2.521829 1.471208 0.000000 6 C 1.456777 2.435265 2.868498 2.466412 1.347849 7 H 1.088376 2.134480 3.467871 3.961442 3.395156 8 H 2.130876 1.090578 2.185871 3.496104 3.922107 9 H 3.442327 3.921655 3.494987 2.187443 1.090048 10 H 2.183356 3.392231 3.956757 3.467797 2.133816 11 C 3.674064 2.439646 1.346338 2.484066 3.777585 12 C 4.223637 3.782944 2.487960 1.349843 2.445011 13 S 4.973736 4.404111 3.356024 2.977083 3.855187 14 O 4.917526 4.706793 3.974290 3.370408 3.706863 15 O 4.885553 3.990978 2.965308 3.229420 4.369651 16 H 4.927186 4.228186 2.781679 2.148883 3.454045 17 H 4.877108 4.661763 3.485164 2.138186 2.698291 18 H 4.040058 2.697328 2.138903 3.484005 4.659557 19 H 4.605317 3.454559 2.149572 2.777882 4.224943 6 7 8 9 10 6 C 0.000000 7 H 2.183760 0.000000 8 H 3.439832 2.494677 0.000000 9 H 2.130471 4.305975 5.011963 0.000000 10 H 1.089635 2.458865 4.305460 2.491603 0.000000 11 C 4.214118 4.571691 2.634317 4.656293 5.301654 12 C 3.678752 5.309795 4.659333 2.641931 4.576382 13 S 4.734366 5.925457 5.024517 4.155122 5.590383 14 O 4.458063 5.766064 5.432630 3.829321 5.103717 15 O 5.049938 5.787768 4.336886 4.945348 6.026247 16 H 4.603627 6.010301 4.932165 3.718364 5.562212 17 H 4.041388 5.935291 5.611232 2.434512 4.760780 18 H 4.871333 4.759918 2.430222 5.610330 5.931097 19 H 4.922334 5.564118 3.716422 4.930523 6.006550 11 12 13 14 15 11 C 0.000000 12 C 2.940096 0.000000 13 S 3.429185 2.648815 0.000000 14 O 4.424581 3.287272 1.412351 0.000000 15 O 2.569755 3.139321 1.417168 2.617591 0.000000 16 H 2.710104 1.081025 2.730004 3.742464 2.909122 17 H 4.020608 1.080674 3.083242 3.433396 3.910670 18 H 1.081476 4.020527 4.190691 5.177280 3.080461 19 H 1.082115 2.703833 3.205554 4.423001 2.374417 16 17 18 19 16 H 0.000000 17 H 1.801817 0.000000 18 H 3.735155 5.100710 0.000000 19 H 2.097130 3.729603 1.800501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500718 0.7583909 0.6540755 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8315139053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 0.000052 -0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104367929939E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.09D-06 Max=5.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217023 -0.000125952 -0.000057547 2 6 -0.000698872 0.000080730 0.000360561 3 6 -0.000703817 0.000275356 0.000410206 4 6 -0.000459147 0.000291457 0.000342214 5 6 -0.000027166 0.000074196 -0.000030748 6 6 0.000126528 -0.000153292 -0.000302832 7 1 -0.000009061 -0.000024322 -0.000015790 8 1 -0.000086469 0.000004472 0.000052653 9 1 0.000016332 0.000009282 -0.000011548 10 1 0.000047687 -0.000021316 -0.000053989 11 6 -0.001054806 0.000488929 0.000689353 12 6 -0.000762976 0.000552880 0.000821576 13 16 0.001654173 -0.000817938 -0.001589901 14 8 0.000315278 -0.000459057 -0.000413291 15 8 0.002194922 -0.000367880 -0.000485630 16 1 -0.000065875 0.000055256 0.000049901 17 1 -0.000065533 0.000058269 0.000093263 18 1 -0.000128630 0.000034978 0.000110051 19 1 -0.000075544 0.000043950 0.000031498 ------------------------------------------------------------------- Cartesian Forces: Max 0.002194922 RMS 0.000547027 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 = 0.005572347 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 3.45351 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.838663 0.144730 -0.763139 2 6 0 -2.049722 1.191786 -0.452419 3 6 0 -0.876464 1.053800 0.423846 4 6 0 -0.574184 -0.300554 0.950880 5 6 0 -1.477759 -1.392298 0.554971 6 6 0 -2.545928 -1.183071 -0.239780 7 1 0 -3.706911 0.248298 -1.411235 8 1 0 -2.248602 2.190677 -0.842301 9 1 0 -1.241576 -2.383758 0.941566 10 1 0 -3.219121 -1.991807 -0.522648 11 6 0 -0.104809 2.124687 0.687300 12 6 0 0.492995 -0.556532 1.735879 13 16 0 2.109180 -0.302198 -0.373891 14 8 0 1.808738 -1.429991 -1.168213 15 8 0 1.966853 1.100209 -0.510382 16 1 0 1.136933 0.208896 2.145599 17 1 0 0.725082 -1.544750 2.106303 18 1 0 -0.289621 3.104654 0.269056 19 1 0 0.776246 2.098845 1.314958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347331 0.000000 3 C 2.466894 1.470855 0.000000 4 C 2.874718 2.524587 1.484390 0.000000 5 C 2.439658 2.831866 2.522330 1.471427 0.000000 6 C 1.456933 2.435442 2.868990 2.466633 1.347735 7 H 1.088398 2.134426 3.468110 3.961667 3.395091 8 H 2.130806 1.090571 2.185951 3.496485 3.922280 9 H 3.442377 3.921837 3.495447 2.187518 1.090060 10 H 2.183432 3.392299 3.957224 3.468042 2.133780 11 C 3.673957 2.439662 1.345978 2.484267 3.777788 12 C 4.223365 3.782945 2.487975 1.349303 2.444774 13 S 4.983213 4.419799 3.374786 2.992568 3.862284 14 O 4.923634 4.719512 3.989258 3.382972 3.711045 15 O 4.906100 4.018038 2.993223 3.248738 4.383256 16 H 4.926483 4.227356 2.780659 2.148212 3.454061 17 H 4.877327 4.662105 3.485409 2.138017 2.698589 18 H 4.040321 2.697693 2.138772 3.484438 4.660043 19 H 4.604848 3.454341 2.148872 2.777289 4.224477 6 7 8 9 10 6 C 0.000000 7 H 2.183806 0.000000 8 H 3.440001 2.494631 0.000000 9 H 2.130390 4.305958 5.012159 0.000000 10 H 1.089614 2.458780 4.305491 2.491633 0.000000 11 C 4.214237 4.571632 2.634366 4.656497 5.301739 12 C 3.678428 5.309547 4.659455 2.641671 4.576108 13 S 4.739615 5.933468 5.042231 4.158231 5.591752 14 O 4.459381 5.770451 5.447702 3.829525 5.100173 15 O 5.064760 5.807658 4.366847 4.953807 6.037801 16 H 4.603376 6.009613 4.931212 3.718717 5.562180 17 H 4.041587 5.935542 5.611638 2.434808 4.761090 18 H 4.871798 4.760254 2.430653 5.610807 5.931499 19 H 4.921892 5.563753 3.716437 4.929986 6.006096 11 12 13 14 15 11 C 0.000000 12 C 2.940377 0.000000 13 S 3.452194 2.669806 0.000000 14 O 4.443008 3.305731 1.411782 0.000000 15 O 2.603033 3.156380 1.416204 2.619094 0.000000 16 H 2.709024 1.080928 2.748511 3.757475 2.921890 17 H 4.020828 1.080580 3.100165 3.451077 3.922352 18 H 1.081397 4.020988 4.215954 5.199217 3.117210 19 H 1.082072 2.703411 3.223962 4.436762 2.397225 16 17 18 19 16 H 0.000000 17 H 1.801788 0.000000 18 H 3.733884 5.101182 0.000000 19 H 2.095702 3.728892 1.800455 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5437019 0.7539984 0.6509018 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4371399009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000506 0.000252 0.000321 Rot= 1.000000 -0.000022 0.000049 -0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106982325105E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000220310 -0.000112925 -0.000030020 2 6 -0.000671738 0.000074240 0.000347837 3 6 -0.000659285 0.000255402 0.000370926 4 6 -0.000422240 0.000274837 0.000301445 5 6 -0.000012916 0.000072949 -0.000040734 6 6 0.000119567 -0.000138988 -0.000278216 7 1 -0.000011402 -0.000022127 -0.000010840 8 1 -0.000083346 0.000002896 0.000051745 9 1 0.000017375 0.000009495 -0.000012657 10 1 0.000045840 -0.000018474 -0.000049391 11 6 -0.000952954 0.000441564 0.000583720 12 6 -0.000669337 0.000515071 0.000699120 13 16 0.001521904 -0.000780229 -0.001361587 14 8 0.000286181 -0.000390976 -0.000405831 15 8 0.002012243 -0.000361047 -0.000409418 16 1 -0.000060671 0.000052412 0.000046033 17 1 -0.000054971 0.000053192 0.000077790 18 1 -0.000113967 0.000031075 0.000091244 19 1 -0.000069973 0.000041634 0.000028835 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012243 RMS 0.000495198 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 = 0.005553924 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 3.71918 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.841735 0.143252 -0.763451 2 6 0 -2.058273 1.192894 -0.447955 3 6 0 -0.884623 1.057312 0.428491 4 6 0 -0.579216 -0.297081 0.954720 5 6 0 -1.477909 -1.391466 0.554315 6 6 0 -2.544392 -1.184907 -0.243226 7 1 0 -3.709293 0.244866 -1.412814 8 1 0 -2.261331 2.192189 -0.834613 9 1 0 -1.238849 -2.382787 0.939526 10 1 0 -3.213143 -1.995774 -0.530423 11 6 0 -0.116939 2.130040 0.694461 12 6 0 0.484591 -0.549988 1.744465 13 16 0 2.116378 -0.306039 -0.380079 14 8 0 1.811428 -1.433557 -1.172160 15 8 0 1.985831 1.096887 -0.514067 16 1 0 1.128573 0.216910 2.151138 17 1 0 0.717588 -1.537034 2.117189 18 1 0 -0.306684 3.111143 0.281304 19 1 0 0.766793 2.104235 1.318287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347256 0.000000 3 C 2.467087 1.471053 0.000000 4 C 2.874891 2.524902 1.484780 0.000000 5 C 2.439649 2.832010 2.522763 1.471615 0.000000 6 C 1.457070 2.435603 2.869422 2.466825 1.347637 7 H 1.088418 2.134379 3.468319 3.961856 3.395033 8 H 2.130745 1.090563 2.186025 3.496811 3.922429 9 H 3.442419 3.921996 3.495843 2.187583 1.090071 10 H 2.183502 3.392364 3.957633 3.468253 2.133748 11 C 3.673874 2.439700 1.345669 2.484422 3.777947 12 C 4.223111 3.782923 2.487961 1.348831 2.444575 13 S 4.993167 4.436115 3.393894 3.007989 3.869127 14 O 4.930040 4.732579 4.004398 3.395641 3.715135 15 O 4.927170 4.045784 3.021503 3.268019 4.396684 16 H 4.925809 4.226561 2.779702 2.147591 3.454050 17 H 4.877522 4.662389 3.485600 2.137877 2.698883 18 H 4.040591 2.698067 2.138668 3.484789 4.660449 19 H 4.604407 3.454150 2.148245 2.776732 4.224010 6 7 8 9 10 6 C 0.000000 7 H 2.183845 0.000000 8 H 3.440151 2.494589 0.000000 9 H 2.130320 4.305944 5.012329 0.000000 10 H 1.089594 2.458709 4.305521 2.491659 0.000000 11 C 4.214340 4.571597 2.634454 4.656646 5.301808 12 C 3.678149 5.309319 4.659535 2.641463 4.575877 13 S 4.744883 5.942094 5.060837 4.160744 5.592996 14 O 4.460708 5.775238 5.463271 3.829419 5.096492 15 O 5.079651 5.828217 4.397820 4.961817 6.049310 16 H 4.603123 6.008950 4.930303 3.719021 5.562125 17 H 4.041790 5.935769 5.611969 2.435126 4.761401 18 H 4.872219 4.760601 2.431130 5.611191 5.931864 19 H 4.921456 5.563408 3.716484 4.929445 6.005639 11 12 13 14 15 11 C 0.000000 12 C 2.940561 0.000000 13 S 3.475172 2.689968 0.000000 14 O 4.461177 3.323837 1.411271 0.000000 15 O 2.636207 3.172835 1.415343 2.620429 0.000000 16 H 2.708002 1.080846 2.767000 3.772882 2.934717 17 H 4.020947 1.080495 3.115816 3.467998 3.933126 18 H 1.081326 4.021298 4.240966 5.220465 3.153644 19 H 1.082038 2.702992 3.242722 4.450793 2.420398 16 17 18 19 16 H 0.000000 17 H 1.801771 0.000000 18 H 3.732670 5.101485 0.000000 19 H 2.094402 3.728203 1.800431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5377055 0.7496017 0.6476648 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0473995039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 0.000045 -0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109350457963E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000223510 -0.000100857 -0.000003816 2 6 -0.000641587 0.000067510 0.000331728 3 6 -0.000613796 0.000236304 0.000331578 4 6 -0.000384259 0.000257323 0.000260670 5 6 0.000001514 0.000070567 -0.000051765 6 6 0.000109840 -0.000124551 -0.000252036 7 1 -0.000013651 -0.000020104 -0.000006171 8 1 -0.000079653 0.000001233 0.000050119 9 1 0.000018439 0.000009657 -0.000014046 10 1 0.000043356 -0.000015686 -0.000044520 11 6 -0.000862730 0.000400552 0.000492451 12 6 -0.000586538 0.000477800 0.000592524 13 16 0.001397242 -0.000740638 -0.001159174 14 8 0.000259488 -0.000330850 -0.000394573 15 8 0.001843887 -0.000353155 -0.000341207 16 1 -0.000055766 0.000049307 0.000042105 17 1 -0.000045933 0.000048490 0.000064543 18 1 -0.000101600 0.000027679 0.000075815 19 1 -0.000064742 0.000039420 0.000025776 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843887 RMS 0.000448225 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 = 0.005665398 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 3.98484 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845178 0.141778 -0.763435 2 6 0 -2.067240 1.194028 -0.443265 3 6 0 -0.892994 1.060879 0.433051 4 6 0 -0.584251 -0.293484 0.958356 5 6 0 -1.477863 -1.390583 0.553435 6 6 0 -2.542854 -1.186729 -0.246647 7 1 0 -3.712261 0.241434 -1.413767 8 1 0 -2.274733 2.193720 -0.826504 9 1 0 -1.235664 -2.381778 0.937036 10 1 0 -3.207042 -1.999778 -0.538165 11 6 0 -0.129060 2.135425 0.701125 12 6 0 0.476485 -0.543298 1.752497 13 16 0 2.123666 -0.310079 -0.385878 14 8 0 1.814119 -1.436885 -1.176374 15 8 0 2.005018 1.093358 -0.517437 16 1 0 1.120050 0.225146 2.156716 17 1 0 0.710674 -1.529244 2.127151 18 1 0 -0.323532 3.117457 0.292571 19 1 0 0.757080 2.109922 1.321489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347192 0.000000 3 C 2.467255 1.471228 0.000000 4 C 2.875032 2.525171 1.485115 0.000000 5 C 2.439636 2.832135 2.523139 1.471778 0.000000 6 C 1.457190 2.435749 2.869803 2.466991 1.347550 7 H 1.088438 2.134340 3.468501 3.962014 3.394981 8 H 2.130692 1.090555 2.186095 3.497090 3.922557 9 H 3.442452 3.922135 3.496185 2.187639 1.090082 10 H 2.183565 3.392426 3.957992 3.468436 2.133721 11 C 3.673808 2.439754 1.345402 2.484545 3.778070 12 C 4.222876 3.782883 2.487929 1.348416 2.444405 13 S 5.003613 4.453013 3.413269 3.023252 3.875669 14 O 4.936775 4.745957 4.019644 3.408317 3.719077 15 O 4.948780 4.074178 3.050075 3.287189 4.409897 16 H 4.925166 4.225807 2.778815 2.147018 3.454019 17 H 4.877693 4.662623 3.485752 2.137760 2.699168 18 H 4.040855 2.698435 2.138582 3.485077 4.660789 19 H 4.603994 3.453984 2.147687 2.776220 4.223555 6 7 8 9 10 6 C 0.000000 7 H 2.183880 0.000000 8 H 3.440285 2.494551 0.000000 9 H 2.130257 4.305932 5.012477 0.000000 10 H 1.089576 2.458649 4.305550 2.491681 0.000000 11 C 4.214426 4.571576 2.634571 4.656753 5.301860 12 C 3.677905 5.309108 4.659583 2.641294 4.575678 13 S 4.750191 5.951367 5.080263 4.162588 5.594169 14 O 4.462084 5.780484 5.479271 3.828904 5.092761 15 O 5.094631 5.849485 4.429739 4.969314 6.060816 16 H 4.602870 6.008315 4.929446 3.719282 5.562050 17 H 4.041990 5.935972 5.612236 2.435450 4.761703 18 H 4.872593 4.760944 2.431626 5.611498 5.932187 19 H 4.921029 5.563083 3.716556 4.928915 6.005182 11 12 13 14 15 11 C 0.000000 12 C 2.940684 0.000000 13 S 3.498119 2.709288 0.000000 14 O 4.479101 3.341564 1.410814 0.000000 15 O 2.669286 3.188676 1.414574 2.621597 0.000000 16 H 2.707062 1.080776 2.785408 3.788611 2.947551 17 H 4.021008 1.080417 3.130212 3.484165 3.942996 18 H 1.081260 4.021510 4.265803 5.241124 3.189865 19 H 1.082010 2.702606 3.261758 4.465030 2.443850 16 17 18 19 16 H 0.000000 17 H 1.801763 0.000000 18 H 3.731545 5.101676 0.000000 19 H 2.093259 3.727570 1.800423 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320972 0.7452088 0.6443675 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6628393328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 0.000040 -0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111496519731E-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 -0.000226319 -0.000090031 0.000020339 2 6 -0.000609597 0.000060882 0.000313620 3 6 -0.000568702 0.000218186 0.000293407 4 6 -0.000346705 0.000239552 0.000221345 5 6 0.000015344 0.000067478 -0.000062836 6 6 0.000098302 -0.000110432 -0.000225695 7 1 -0.000015717 -0.000018281 -0.000001873 8 1 -0.000075583 -0.000000411 0.000048019 9 1 0.000019412 0.000009845 -0.000015552 10 1 0.000040434 -0.000013054 -0.000039655 11 6 -0.000782497 0.000364440 0.000414104 12 6 -0.000513786 0.000442044 0.000500230 13 16 0.001280812 -0.000699701 -0.000982663 14 8 0.000235443 -0.000278546 -0.000379925 15 8 0.001689547 -0.000344186 -0.000280145 16 1 -0.000051220 0.000046081 0.000038208 17 1 -0.000038263 0.000044236 0.000053295 18 1 -0.000091066 0.000024659 0.000063213 19 1 -0.000059842 0.000037240 0.000022565 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689547 RMS 0.000405942 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 = 0.005885657 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 4.25051 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.849018 0.140318 -0.763056 2 6 0 -2.076596 1.195177 -0.438379 3 6 0 -0.901537 1.064492 0.437480 4 6 0 -0.589245 -0.289782 0.961737 5 6 0 -1.477601 -1.389657 0.552292 6 6 0 -2.541349 -1.188525 -0.250000 7 1 0 -3.715867 0.238014 -1.414028 8 1 0 -2.288752 2.195246 -0.818041 9 1 0 -1.231978 -2.380742 0.934029 10 1 0 -3.200894 -2.003787 -0.545785 11 6 0 -0.141180 2.140848 0.707300 12 6 0 0.468675 -0.536481 1.759976 13 16 0 2.131030 -0.314305 -0.391286 14 8 0 1.816814 -1.439977 -1.180829 15 8 0 2.024403 1.089627 -0.520465 16 1 0 1.111396 0.233585 2.162292 17 1 0 0.704322 -1.521395 2.136221 18 1 0 -0.340235 3.123636 0.302947 19 1 0 0.747151 2.115891 1.324504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347137 0.000000 3 C 2.467401 1.471385 0.000000 4 C 2.875147 2.525399 1.485405 0.000000 5 C 2.439621 2.832242 2.523466 1.471919 0.000000 6 C 1.457296 2.435881 2.870139 2.467135 1.347474 7 H 1.088456 2.134306 3.468660 3.962145 3.394932 8 H 2.130645 1.090546 2.186162 3.497327 3.922666 9 H 3.442479 3.922255 3.496482 2.187690 1.090093 10 H 2.183623 3.392485 3.958306 3.468594 2.133698 11 C 3.673752 2.439818 1.345172 2.484645 3.778163 12 C 4.222657 3.782831 2.487889 1.348051 2.444258 13 S 5.014556 4.470444 3.432840 3.038283 3.881873 14 O 4.943870 4.759613 4.034937 3.420915 3.722823 15 O 4.970942 4.103178 3.078865 3.306182 4.422859 16 H 4.924554 4.225097 2.777999 2.146491 3.453971 17 H 4.877840 4.662815 3.485873 2.137662 2.699439 18 H 4.041106 2.698790 2.138512 3.485316 4.661071 19 H 4.603610 3.453841 2.147189 2.775755 4.223114 6 7 8 9 10 6 C 0.000000 7 H 2.183911 0.000000 8 H 3.440404 2.494517 0.000000 9 H 2.130201 4.305921 5.012603 0.000000 10 H 1.089560 2.458600 4.305578 2.491701 0.000000 11 C 4.214494 4.571564 2.634708 4.656826 5.301893 12 C 3.677690 5.308911 4.659604 2.641156 4.575506 13 S 4.755559 5.961313 5.100435 4.163705 5.595322 14 O 4.463547 5.786241 5.495647 3.827897 5.089062 15 O 5.109717 5.871490 4.462538 4.976246 6.072361 16 H 4.602618 6.007708 4.928641 3.719507 5.561956 17 H 4.042181 5.936148 5.612448 2.435775 4.761992 18 H 4.872923 4.761272 2.432127 5.611742 5.932468 19 H 4.920615 5.562779 3.716652 4.928400 6.004730 11 12 13 14 15 11 C 0.000000 12 C 2.940773 0.000000 13 S 3.521023 2.727767 0.000000 14 O 4.496786 3.358886 1.410408 0.000000 15 O 2.702262 3.203892 1.413888 2.622607 0.000000 16 H 2.706216 1.080717 2.803675 3.804587 2.960333 17 H 4.021034 1.080345 3.143382 3.499584 3.951965 18 H 1.081201 4.021657 4.290517 5.261275 3.225943 19 H 1.081987 2.702270 3.280991 4.479405 2.467488 16 17 18 19 16 H 0.000000 17 H 1.801761 0.000000 18 H 3.730521 5.101794 0.000000 19 H 2.092281 3.727005 1.800427 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268896 0.7408268 0.6410139 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2839917551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 0.000036 -0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113443135348E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228335 -0.000080554 0.000041876 2 6 -0.000576794 0.000054597 0.000294741 3 6 -0.000525003 0.000201088 0.000257368 4 6 -0.000310727 0.000222010 0.000184574 5 6 0.000027871 0.000064029 -0.000073118 6 6 0.000085877 -0.000096970 -0.000200281 7 1 -0.000017515 -0.000016672 0.000001992 8 1 -0.000071310 -0.000001966 0.000045668 9 1 0.000020195 0.000010115 -0.000017039 10 1 0.000037262 -0.000010635 -0.000034994 11 6 -0.000710643 0.000332139 0.000346916 12 6 -0.000450075 0.000408235 0.000420591 13 16 0.001172895 -0.000657915 -0.000830638 14 8 0.000214053 -0.000233484 -0.000362518 15 8 0.001548287 -0.000334259 -0.000225560 16 1 -0.000047049 0.000042819 0.000034404 17 1 -0.000031781 0.000040431 0.000043784 18 1 -0.000081972 0.000021930 0.000052904 19 1 -0.000055237 0.000035062 0.000019332 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548287 RMS 0.000368016 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 = 0.006206543 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 4.51617 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.853272 0.138878 -0.762290 2 6 0 -2.086318 1.196333 -0.433324 3 6 0 -0.910216 1.068140 0.441742 4 6 0 -0.594164 -0.285992 0.964821 5 6 0 -1.477109 -1.388695 0.550863 6 6 0 -2.539907 -1.190283 -0.253253 7 1 0 -3.720146 0.234615 -1.413549 8 1 0 -2.303335 2.196750 -0.809276 9 1 0 -1.227769 -2.379686 0.930454 10 1 0 -3.194765 -2.007775 -0.553212 11 6 0 -0.153298 2.146310 0.712991 12 6 0 0.461160 -0.529555 1.766905 13 16 0 2.138454 -0.318699 -0.396310 14 8 0 1.819513 -1.442841 -1.185495 15 8 0 2.043964 1.085701 -0.523123 16 1 0 1.102642 0.242203 2.167822 17 1 0 0.698511 -1.513498 2.144429 18 1 0 -0.356836 3.129704 0.312512 19 1 0 0.737055 2.122114 1.327272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347089 0.000000 3 C 2.467527 1.471526 0.000000 4 C 2.875239 2.525593 1.485656 0.000000 5 C 2.439605 2.832335 2.523750 1.472042 0.000000 6 C 1.457390 2.436002 2.870433 2.467258 1.347408 7 H 1.088473 2.134277 3.468800 3.962252 3.394888 8 H 2.130605 1.090537 2.186227 3.497527 3.922759 9 H 3.442500 3.922360 3.496739 2.187736 1.090103 10 H 2.183677 3.392541 3.958579 3.468730 2.133678 11 C 3.673704 2.439889 1.344972 2.484728 3.778230 12 C 4.222451 3.782769 2.487842 1.347728 2.444129 13 S 5.025998 4.488362 3.452542 3.053023 3.887715 14 O 4.951349 4.773522 4.050227 3.433365 3.726337 15 O 4.993656 4.132739 3.107805 3.324942 4.435543 16 H 4.923971 4.224427 2.777250 2.146008 3.453911 17 H 4.877963 4.662967 3.485972 2.137581 2.699695 18 H 4.041341 2.699130 2.138452 3.485515 4.661304 19 H 4.603254 3.453723 2.146747 2.775336 4.222690 6 7 8 9 10 6 C 0.000000 7 H 2.183939 0.000000 8 H 3.440512 2.494488 0.000000 9 H 2.130152 4.305911 5.012711 0.000000 10 H 1.089544 2.458560 4.305606 2.491718 0.000000 11 C 4.214544 4.571559 2.634863 4.656868 5.301906 12 C 3.677499 5.308725 4.659601 2.641044 4.575354 13 S 4.761007 5.971945 5.121281 4.164064 5.596501 14 O 4.465132 5.792554 5.512353 3.826336 5.085461 15 O 5.124921 5.894249 4.496146 4.982573 6.083978 16 H 4.602367 6.007126 4.927885 3.719704 5.561847 17 H 4.042363 5.936298 5.612610 2.436097 4.762266 18 H 4.873210 4.761583 2.432626 5.611930 5.932707 19 H 4.920215 5.562499 3.716771 4.927900 6.004283 11 12 13 14 15 11 C 0.000000 12 C 2.940842 0.000000 13 S 3.543861 2.745410 0.000000 14 O 4.514226 3.375779 1.410046 0.000000 15 O 2.735111 3.218470 1.413276 2.623478 0.000000 16 H 2.705465 1.080669 2.821753 3.820735 2.973005 17 H 4.021043 1.080279 3.155367 3.514262 3.960040 18 H 1.081146 4.021761 4.315135 5.280974 3.261913 19 H 1.081968 2.701989 3.300337 4.493842 2.491210 16 17 18 19 16 H 0.000000 17 H 1.801765 0.000000 18 H 3.729600 5.101863 0.000000 19 H 2.091469 3.726514 1.800438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220927 0.7364620 0.6376084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9113576985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 0.000031 -0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115210898589E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000229213 -0.000072406 0.000060480 2 6 -0.000544009 0.000048790 0.000276048 3 6 -0.000483364 0.000185016 0.000224075 4 6 -0.000277103 0.000205031 0.000151094 5 6 0.000038559 0.000060482 -0.000082035 6 6 0.000073349 -0.000084378 -0.000176538 7 1 -0.000018966 -0.000015276 0.000005382 8 1 -0.000066973 -0.000003398 0.000043253 9 1 0.000020708 0.000010498 -0.000018392 10 1 0.000034013 -0.000008453 -0.000030682 11 6 -0.000645738 0.000302861 0.000289113 12 6 -0.000394367 0.000376474 0.000352026 13 16 0.001073507 -0.000615778 -0.000700837 14 8 0.000195186 -0.000194837 -0.000343082 15 8 0.001418840 -0.000323534 -0.000176919 16 1 -0.000043235 0.000039566 0.000030735 17 1 -0.000026320 0.000037037 0.000035756 18 1 -0.000073997 0.000019436 0.000044409 19 1 -0.000050878 0.000032869 0.000016113 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418840 RMS 0.000334030 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006619478 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 4.78183 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.857952 0.137459 -0.761119 2 6 0 -2.096383 1.197487 -0.428112 3 6 0 -0.919001 1.071814 0.445811 4 6 0 -0.598982 -0.282130 0.967581 5 6 0 -1.476387 -1.387699 0.549131 6 6 0 -2.538553 -1.191998 -0.256383 7 1 0 -3.725120 0.231244 -1.412299 8 1 0 -2.318442 2.198217 -0.800241 9 1 0 -1.223029 -2.378612 0.926286 10 1 0 -3.188709 -2.011721 -0.560400 11 6 0 -0.165400 2.151802 0.718198 12 6 0 0.453936 -0.522538 1.773290 13 16 0 2.145930 -0.323244 -0.400964 14 8 0 1.822221 -1.445483 -1.190341 15 8 0 2.063680 1.081591 -0.525384 16 1 0 1.093820 0.250979 2.173265 17 1 0 0.693219 -1.505563 2.151809 18 1 0 -0.373359 3.135678 0.321323 19 1 0 0.726852 2.128558 1.329727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347048 0.000000 3 C 2.467637 1.471654 0.000000 4 C 2.875310 2.525755 1.485874 0.000000 5 C 2.439587 2.832417 2.523996 1.472149 0.000000 6 C 1.457474 2.436112 2.870692 2.467364 1.347348 7 H 1.088490 2.134252 3.468924 3.962338 3.394846 8 H 2.130569 1.090528 2.186290 3.497694 3.922837 9 H 3.442517 3.922452 3.496960 2.187779 1.090113 10 H 2.183728 3.392594 3.958816 3.468847 2.133661 11 C 3.673662 2.439967 1.344798 2.484796 3.778272 12 C 4.222254 3.782696 2.487793 1.347442 2.444017 13 S 5.037936 4.506726 3.472321 3.067433 3.893190 14 O 4.959230 4.787666 4.065474 3.445612 3.729600 15 O 5.016913 4.162814 3.136830 3.343419 4.447926 16 H 4.923413 4.223794 2.776565 2.145566 3.453844 17 H 4.878062 4.663085 3.486052 2.137514 2.699937 18 H 4.041559 2.699453 2.138400 3.485680 4.661491 19 H 4.602926 3.453628 2.146356 2.774959 4.222280 6 7 8 9 10 6 C 0.000000 7 H 2.183964 0.000000 8 H 3.440609 2.494462 0.000000 9 H 2.130108 4.305901 5.012803 0.000000 10 H 1.089530 2.458528 4.305632 2.491734 0.000000 11 C 4.214577 4.571560 2.635033 4.656880 5.301899 12 C 3.677328 5.308547 4.659576 2.640955 4.575220 13 S 4.766552 5.983267 5.142743 4.163655 5.597745 14 O 4.466865 5.799454 5.529360 3.824185 5.082015 15 O 5.140245 5.917762 4.530496 4.988267 6.095687 16 H 4.602119 6.006566 4.927169 3.719879 5.561725 17 H 4.042532 5.936420 5.612726 2.436418 4.762525 18 H 4.873457 4.761878 2.433122 5.612068 5.932904 19 H 4.919827 5.562244 3.716911 4.927411 6.003841 11 12 13 14 15 11 C 0.000000 12 C 2.940900 0.000000 13 S 3.566598 2.762235 0.000000 14 O 4.531404 3.392218 1.409725 0.000000 15 O 2.767787 3.232400 1.412730 2.624228 0.000000 16 H 2.704807 1.080629 2.839599 3.836978 2.985507 17 H 4.021044 1.080218 3.166212 3.528204 3.967228 18 H 1.081095 4.021836 4.339660 5.300258 3.297779 19 H 1.081953 2.701766 3.319700 4.508253 2.514893 16 17 18 19 16 H 0.000000 17 H 1.801772 0.000000 18 H 3.728778 5.101900 0.000000 19 H 2.090818 3.726095 1.800454 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5177138 0.7321194 0.6341559 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5453911267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000524 0.000275 0.000247 Rot= 1.000000 -0.000014 0.000026 -0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116818181301E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=7.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228717 -0.000065473 0.000076062 2 6 -0.000511861 0.000043520 0.000258206 3 6 -0.000444164 0.000169925 0.000193843 4 6 -0.000246296 0.000188798 0.000121271 5 6 0.000047100 0.000057013 -0.000089253 6 6 0.000061299 -0.000072757 -0.000154907 7 1 -0.000020026 -0.000014078 0.000008298 8 1 -0.000062675 -0.000004705 0.000040911 9 1 0.000020905 0.000011003 -0.000019546 10 1 0.000030819 -0.000006501 -0.000026790 11 6 -0.000586552 0.000276030 0.000239028 12 6 -0.000345670 0.000346696 0.000293098 13 16 0.000982466 -0.000573768 -0.000590629 14 8 0.000178622 -0.000161696 -0.000322348 15 8 0.001299848 -0.000312170 -0.000133748 16 1 -0.000039747 0.000036361 0.000027247 17 1 -0.000021728 0.000034002 0.000028987 18 1 -0.000066896 0.000017138 0.000037345 19 1 -0.000046726 0.000030662 0.000012925 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299848 RMS 0.000303542 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007138907 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 5.04750 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.863061 0.136067 -0.759536 2 6 0 -2.106776 1.198636 -0.422751 3 6 0 -0.927866 1.075505 0.449669 4 6 0 -0.603683 -0.278210 0.970001 5 6 0 -1.475440 -1.386671 0.547090 6 6 0 -2.537306 -1.193662 -0.259380 7 1 0 -3.730798 0.227903 -1.410261 8 1 0 -2.334039 2.199642 -0.790946 9 1 0 -1.217771 -2.377519 0.921512 10 1 0 -3.182766 -2.015611 -0.567324 11 6 0 -0.177463 2.157312 0.722909 12 6 0 0.446997 -0.515447 1.779138 13 16 0 2.153450 -0.327918 -0.405263 14 8 0 1.824946 -1.447912 -1.195337 15 8 0 2.083521 1.077308 -0.527224 16 1 0 1.084957 0.259887 2.178581 17 1 0 0.688424 -1.497603 2.158391 18 1 0 -0.389804 3.141561 0.329420 19 1 0 0.716610 2.135181 1.331792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347013 0.000000 3 C 2.467732 1.471770 0.000000 4 C 2.875363 2.525890 1.486064 0.000000 5 C 2.439568 2.832488 2.524210 1.472243 0.000000 6 C 1.457550 2.436214 2.870918 2.467454 1.347296 7 H 1.088506 2.134232 3.469034 3.962404 3.394807 8 H 2.130538 1.090518 2.186352 3.497831 3.922904 9 H 3.442531 3.922532 3.497150 2.187819 1.090122 10 H 2.183775 3.392644 3.959021 3.468948 2.133647 11 C 3.673624 2.440051 1.344646 2.484852 3.778290 12 C 4.222063 3.782612 2.487743 1.347187 2.443918 13 S 5.050364 4.525505 3.492136 3.081494 3.898304 14 O 4.967527 4.802035 4.080644 3.457619 3.732606 15 O 5.040692 4.193355 3.165877 3.361574 4.459994 16 H 4.922876 4.223190 2.775937 2.145162 3.453773 17 H 4.878137 4.663169 3.486117 2.137459 2.700167 18 H 4.041760 2.699761 2.138354 3.485817 4.661638 19 H 4.602625 3.453556 2.146010 2.774622 4.221881 6 7 8 9 10 6 C 0.000000 7 H 2.183987 0.000000 8 H 3.440697 2.494442 0.000000 9 H 2.130070 4.305891 5.012881 0.000000 10 H 1.089517 2.458503 4.305659 2.491750 0.000000 11 C 4.214592 4.571567 2.635218 4.656864 5.301871 12 C 3.677173 5.308371 4.659528 2.640888 4.575102 13 S 4.772210 5.995275 5.164772 4.162491 5.599086 14 O 4.468770 5.806964 5.546651 3.821433 5.078766 15 O 5.155685 5.942015 4.565525 4.993315 6.107498 16 H 4.601875 6.006022 4.926487 3.720039 5.561595 17 H 4.042689 5.936512 5.612798 2.436740 4.762769 18 H 4.873665 4.762156 2.433615 5.612161 5.933060 19 H 4.919451 5.562014 3.717073 4.926929 6.003403 11 12 13 14 15 11 C 0.000000 12 C 2.940954 0.000000 13 S 3.589191 2.778264 0.000000 14 O 4.548291 3.408186 1.409439 0.000000 15 O 2.800230 3.245671 1.412241 2.624876 0.000000 16 H 2.704239 1.080597 2.857174 3.853244 2.997781 17 H 4.021042 1.080163 3.175971 3.541419 3.973537 18 H 1.081049 4.021893 4.364079 5.319141 3.333514 19 H 1.081940 2.701599 3.338972 4.522538 2.538402 16 17 18 19 16 H 0.000000 17 H 1.801782 0.000000 18 H 3.728050 5.101917 0.000000 19 H 2.090325 3.725746 1.800473 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137581 0.7278029 0.6306613 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1864899128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 0.000021 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118281143281E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226753 -0.000059594 0.000088728 2 6 -0.000480756 0.000038780 0.000241618 3 6 -0.000407562 0.000155757 0.000166716 4 6 -0.000218490 0.000173404 0.000095174 5 6 0.000053404 0.000053709 -0.000094695 6 6 0.000050095 -0.000062134 -0.000135545 7 1 -0.000020686 -0.000013057 0.000010769 8 1 -0.000058483 -0.000005902 0.000038734 9 1 0.000020775 0.000011621 -0.000020470 10 1 0.000027770 -0.000004758 -0.000023340 11 6 -0.000532087 0.000251241 0.000195236 12 6 -0.000303115 0.000318774 0.000242574 13 16 0.000899396 -0.000532330 -0.000497323 14 8 0.000164130 -0.000133194 -0.000300975 15 8 0.001190027 -0.000300273 -0.000095592 16 1 -0.000036556 0.000033225 0.000023948 17 1 -0.000017877 0.000031275 0.000023281 18 1 -0.000060476 0.000015011 0.000031391 19 1 -0.000042755 0.000028445 0.000009772 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190027 RMS 0.000276120 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 = 0.007781725 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 5.31316 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868600 0.134700 -0.757535 2 6 0 -2.117487 1.199776 -0.417235 3 6 0 -0.936791 1.079203 0.453304 4 6 0 -0.608260 -0.274245 0.972074 5 6 0 -1.474280 -1.385612 0.544741 6 6 0 -2.536183 -1.195273 -0.262237 7 1 0 -3.737180 0.224596 -1.407432 8 1 0 -2.350107 2.201020 -0.781386 9 1 0 -1.212016 -2.376404 0.916138 10 1 0 -3.176967 -2.019431 -0.573975 11 6 0 -0.189455 2.162824 0.727106 12 6 0 0.440335 -0.508300 1.784457 13 16 0 2.161010 -0.332704 -0.409225 14 8 0 1.827694 -1.450134 -1.200457 15 8 0 2.103453 1.072864 -0.528620 16 1 0 1.076079 0.268900 2.183737 17 1 0 0.684097 -1.489630 2.164209 18 1 0 -0.406157 3.147351 0.336823 19 1 0 0.706408 2.141940 1.333379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346983 0.000000 3 C 2.467813 1.471876 0.000000 4 C 2.875400 2.526001 1.486229 0.000000 5 C 2.439550 2.832551 2.524394 1.472325 0.000000 6 C 1.457618 2.436307 2.871114 2.467530 1.347250 7 H 1.088521 2.134215 3.469131 3.962452 3.394770 8 H 2.130513 1.090508 2.186411 3.497941 3.922961 9 H 3.442542 3.922604 3.497310 2.187858 1.090131 10 H 2.183819 3.392692 3.959194 3.469034 2.133634 11 C 3.673590 2.440140 1.344512 2.484896 3.778284 12 C 4.221875 3.782516 2.487692 1.346959 2.443833 13 S 5.063276 4.544677 3.511952 3.095200 3.903076 14 O 4.976249 4.816628 4.095710 3.469362 3.735359 15 O 5.064965 4.224316 3.194886 3.379374 4.471732 16 H 4.922355 4.222611 2.775362 2.144791 3.453700 17 H 4.878186 4.663221 3.486169 2.137413 2.700386 18 H 4.041944 2.700056 2.138312 3.485930 4.661746 19 H 4.602349 3.453506 2.145704 2.774318 4.221489 6 7 8 9 10 6 C 0.000000 7 H 2.184008 0.000000 8 H 3.440777 2.494426 0.000000 9 H 2.130036 4.305882 5.012948 0.000000 10 H 1.089505 2.458484 4.305685 2.491766 0.000000 11 C 4.214588 4.571579 2.635417 4.656818 5.301820 12 C 3.677030 5.308194 4.659456 2.640843 4.574996 13 S 4.777997 6.007965 5.187335 4.160601 5.600553 14 O 4.470865 5.815099 5.564222 3.818086 5.075747 15 O 5.171231 5.966981 4.601177 4.997710 6.119410 16 H 4.601633 6.005490 4.925829 3.720190 5.561459 17 H 4.042832 5.936571 5.612827 2.437067 4.762998 18 H 4.873835 4.762419 2.434106 5.612208 5.933176 19 H 4.919083 5.561809 3.717257 4.926446 6.002966 11 12 13 14 15 11 C 0.000000 12 C 2.941008 0.000000 13 S 3.611591 2.793528 0.000000 14 O 4.564849 3.423671 1.409183 0.000000 15 O 2.832364 3.258276 1.411804 2.625439 0.000000 16 H 2.703756 1.080571 2.874449 3.869467 3.009773 17 H 4.021042 1.080111 3.184700 3.553920 3.978979 18 H 1.081007 4.021937 4.388362 5.337620 3.369070 19 H 1.081930 2.701488 3.358035 4.536585 2.561581 16 17 18 19 16 H 0.000000 17 H 1.801793 0.000000 18 H 3.727411 5.101920 0.000000 19 H 2.089987 3.725463 1.800493 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5102294 0.7235152 0.6271298 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8349952608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 0.000015 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119613885279E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000223394 -0.000054597 0.000098763 2 6 -0.000450932 0.000034538 0.000226467 3 6 -0.000373536 0.000142433 0.000142542 4 6 -0.000193650 0.000158859 0.000072650 5 6 0.000057548 0.000050603 -0.000098461 6 6 0.000039921 -0.000052458 -0.000118430 7 1 -0.000020960 -0.000012190 0.000012840 8 1 -0.000054431 -0.000007017 0.000036766 9 1 0.000020334 0.000012330 -0.000021156 10 1 0.000024918 -0.000003195 -0.000020322 11 6 -0.000481575 0.000228186 0.000156563 12 6 -0.000265943 0.000292568 0.000199353 13 16 0.000823810 -0.000491853 -0.000418377 14 8 0.000151482 -0.000108532 -0.000279514 15 8 0.001088253 -0.000287937 -0.000061991 16 1 -0.000033633 0.000030179 0.000020875 17 1 -0.000014665 0.000028809 0.000018482 18 1 -0.000054598 0.000013038 0.000026307 19 1 -0.000038949 0.000026237 0.000006642 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088253 RMS 0.000251374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 45 Maximum DWI gradient std dev = 0.008564064 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 5.57883 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.874567 0.133361 -0.755116 2 6 0 -2.128506 1.200906 -0.411555 3 6 0 -0.945756 1.082899 0.456707 4 6 0 -0.612709 -0.270246 0.973798 5 6 0 -1.472924 -1.384522 0.542089 6 6 0 -2.535195 -1.196827 -0.264956 7 1 0 -3.744262 0.221324 -1.403808 8 1 0 -2.366633 2.202353 -0.771537 9 1 0 -1.205795 -2.375260 0.910170 10 1 0 -3.171334 -2.023172 -0.580356 11 6 0 -0.201338 2.168317 0.730759 12 6 0 0.433939 -0.501117 1.789260 13 16 0 2.168613 -0.337581 -0.412868 14 8 0 1.830475 -1.452151 -1.205678 15 8 0 2.123441 1.068273 -0.529546 16 1 0 1.067207 0.277990 2.188703 17 1 0 0.680211 -1.481657 2.169294 18 1 0 -0.422389 3.153041 0.343533 19 1 0 0.696332 2.148786 1.334384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346956 0.000000 3 C 2.467883 1.471973 0.000000 4 C 2.875421 2.526091 1.486373 0.000000 5 C 2.439531 2.832607 2.524552 1.472398 0.000000 6 C 1.457680 2.436393 2.871283 2.467594 1.347209 7 H 1.088535 2.134201 3.469216 3.962484 3.394736 8 H 2.130491 1.090498 2.186470 3.498026 3.923009 9 H 3.442551 3.922667 3.497443 2.187895 1.090139 10 H 2.183861 3.392737 3.959340 3.469108 2.133624 11 C 3.673557 2.440235 1.344395 2.484931 3.778253 12 C 4.221684 3.782406 2.487641 1.346755 2.443761 13 S 5.076670 4.564228 3.531744 3.108557 3.907534 14 O 4.985406 4.831447 4.110652 3.480828 3.737875 15 O 5.089698 4.255652 3.223799 3.396792 4.483129 16 H 4.921846 4.222049 2.774835 2.144452 3.453629 17 H 4.878207 4.663242 3.486212 2.137375 2.700597 18 H 4.042112 2.700338 2.138273 3.486022 4.661816 19 H 4.602094 3.453476 2.145434 2.774045 4.221099 6 7 8 9 10 6 C 0.000000 7 H 2.184028 0.000000 8 H 3.440852 2.494415 0.000000 9 H 2.130007 4.305875 5.013005 0.000000 10 H 1.089493 2.458471 4.305712 2.491782 0.000000 11 C 4.214563 4.571594 2.635632 4.656739 5.301743 12 C 3.676897 5.308009 4.659359 2.640821 4.574901 13 S 4.783931 6.021331 5.210409 4.158027 5.602169 14 O 4.473167 5.823871 5.582078 3.814168 5.072985 15 O 5.186866 5.992629 4.637398 5.001451 6.131415 16 H 4.601395 6.004963 4.925185 3.720339 5.561319 17 H 4.042962 5.936595 5.612813 2.437404 4.763214 18 H 4.873968 4.762668 2.434599 5.612212 5.933250 19 H 4.918718 5.561626 3.717462 4.925956 6.002525 11 12 13 14 15 11 C 0.000000 12 C 2.941067 0.000000 13 S 3.633741 2.808061 0.000000 14 O 4.581031 3.438667 1.408954 0.000000 15 O 2.864099 3.270209 1.411410 2.625932 0.000000 16 H 2.703357 1.080551 2.891400 3.885588 3.021433 17 H 4.021048 1.080063 3.192462 3.565728 3.983566 18 H 1.080967 4.021976 4.412469 5.355675 3.404377 19 H 1.081922 2.701435 3.376762 4.550269 2.584257 16 17 18 19 16 H 0.000000 17 H 1.801805 0.000000 18 H 3.726858 5.101918 0.000000 19 H 2.089806 3.725246 1.800514 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5071312 0.7192576 0.6235663 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4912009787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000533 0.000283 0.000201 Rot= 1.000000 -0.000009 0.000010 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120828696844E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-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 -0.000218810 -0.000050318 0.000106538 2 6 -0.000422473 0.000030748 0.000212780 3 6 -0.000341979 0.000129893 0.000121037 4 6 -0.000171617 0.000145150 0.000053414 5 6 0.000059748 0.000047667 -0.000100770 6 6 0.000030789 -0.000043655 -0.000103391 7 1 -0.000020889 -0.000011456 0.000014576 8 1 -0.000050528 -0.000008085 0.000035034 9 1 0.000019619 0.000013105 -0.000021631 10 1 0.000022286 -0.000001786 -0.000017701 11 6 -0.000434420 0.000206633 0.000122056 12 6 -0.000233515 0.000267947 0.000162496 13 16 0.000755113 -0.000452671 -0.000351528 14 8 0.000140485 -0.000087025 -0.000258375 15 8 0.000993625 -0.000275214 -0.000032487 16 1 -0.000030955 0.000027245 0.000018042 17 1 -0.000011997 0.000026566 0.000014454 18 1 -0.000049159 0.000011208 0.000021911 19 1 -0.000035321 0.000024050 0.000003545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993625 RMS 0.000228962 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 = 0.009512420 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 5.84449 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.880960 0.132052 -0.752274 2 6 0 -2.139832 1.202025 -0.405694 3 6 0 -0.954745 1.086582 0.459873 4 6 0 -0.617031 -0.266225 0.975176 5 6 0 -1.471392 -1.383402 0.539137 6 6 0 -2.534355 -1.198322 -0.267540 7 1 0 -3.752042 0.218091 -1.399385 8 1 0 -2.383611 2.203641 -0.761366 9 1 0 -1.199142 -2.374085 0.903620 10 1 0 -3.165885 -2.026826 -0.586481 11 6 0 -0.213065 2.173770 0.733830 12 6 0 0.427792 -0.493915 1.793562 13 16 0 2.176261 -0.342532 -0.416207 14 8 0 1.833302 -1.453965 -1.210981 15 8 0 2.143445 1.063548 -0.529981 16 1 0 1.058358 0.287128 2.193457 17 1 0 0.676731 -1.473700 2.173683 18 1 0 -0.438459 3.158618 0.349534 19 1 0 0.686478 2.155670 1.334693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346934 0.000000 3 C 2.467941 1.472062 0.000000 4 C 2.875428 2.526160 1.486498 0.000000 5 C 2.439514 2.832658 2.524684 1.472462 0.000000 6 C 1.457738 2.436473 2.871426 2.467646 1.347172 7 H 1.088548 2.134190 3.469292 3.962498 3.394703 8 H 2.130474 1.090488 2.186527 3.498088 3.923051 9 H 3.442560 3.922724 3.497550 2.187931 1.090147 10 H 2.183901 3.392779 3.959458 3.469170 2.133616 11 C 3.673524 2.440335 1.344291 2.484957 3.778196 12 C 4.221488 3.782280 2.487591 1.346571 2.443700 13 S 5.090546 4.584150 3.551490 3.121578 3.911708 14 O 4.995010 4.846500 4.125450 3.492011 3.740173 15 O 5.114855 4.287317 3.252556 3.413799 4.494176 16 H 4.921342 4.221498 2.774351 2.144140 3.453561 17 H 4.878200 4.663231 3.486245 2.137343 2.700801 18 H 4.042263 2.700610 2.138237 3.486096 4.661850 19 H 4.601856 3.453464 2.145197 2.773800 4.220704 6 7 8 9 10 6 C 0.000000 7 H 2.184046 0.000000 8 H 3.440922 2.494410 0.000000 9 H 2.129983 4.305868 5.013055 0.000000 10 H 1.089482 2.458463 4.305739 2.491800 0.000000 11 C 4.214514 4.571612 2.635862 4.656625 5.301638 12 C 3.676771 5.307813 4.659233 2.640823 4.574815 13 S 4.790029 6.035371 5.233981 4.154815 5.603959 14 O 4.475696 5.833295 5.600231 3.809707 5.070507 15 O 5.202570 6.018922 4.674140 5.004539 6.143499 16 H 4.601158 6.004434 4.924545 3.720489 5.561175 17 H 4.043077 5.936581 5.612757 2.437755 4.763418 18 H 4.874062 4.762903 2.435096 5.612169 5.933279 19 H 4.918351 5.561462 3.717689 4.925450 6.002073 11 12 13 14 15 11 C 0.000000 12 C 2.941135 0.000000 13 S 3.655576 2.821903 0.000000 14 O 4.596778 3.453177 1.408747 0.000000 15 O 2.895332 3.281464 1.411057 2.626370 0.000000 16 H 2.703044 1.080536 2.908011 3.901556 3.032714 17 H 4.021063 1.080018 3.199321 3.576869 3.987313 18 H 1.080931 4.022015 4.436346 5.373269 3.439344 19 H 1.081916 2.701440 3.395013 4.563455 2.606241 16 17 18 19 16 H 0.000000 17 H 1.801817 0.000000 18 H 3.726387 5.101914 0.000000 19 H 2.089789 3.725093 1.800535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044676 0.7150310 0.6199756 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1553737608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000534 0.000284 0.000184 Rot= 1.000000 -0.000007 0.000005 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121936351659E-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 -0.000213251 -0.000046650 0.000112457 2 6 -0.000395388 0.000027376 0.000200510 3 6 -0.000312716 0.000118099 0.000101871 4 6 -0.000152137 0.000132208 0.000037081 5 6 0.000060270 0.000044872 -0.000101882 6 6 0.000022639 -0.000035623 -0.000090215 7 1 -0.000020520 -0.000010835 0.000016045 8 1 -0.000046772 -0.000009130 0.000033538 9 1 0.000018673 0.000013928 -0.000021934 10 1 0.000019867 -0.000000505 -0.000015431 11 6 -0.000390212 0.000186400 0.000090978 12 6 -0.000205290 0.000244809 0.000131183 13 16 0.000692706 -0.000415022 -0.000294779 14 8 0.000130961 -0.000068130 -0.000237886 15 8 0.000905449 -0.000262155 -0.000006628 16 1 -0.000028503 0.000024437 0.000015461 17 1 -0.000009801 0.000024512 0.000011090 18 1 -0.000044085 0.000009510 0.000018060 19 1 -0.000031890 0.000021900 0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905449 RMS 0.000208603 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 = 0.010651414 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 6.11015 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.887782 0.130775 -0.749002 2 6 0 -2.151464 1.203134 -0.399631 3 6 0 -0.963739 1.090243 0.462792 4 6 0 -0.621231 -0.262196 0.976211 5 6 0 -1.469704 -1.382252 0.535890 6 6 0 -2.533674 -1.199755 -0.269993 7 1 0 -3.760520 0.214903 -1.394151 8 1 0 -2.401041 2.204888 -0.750831 9 1 0 -1.192092 -2.372875 0.896493 10 1 0 -3.160639 -2.030383 -0.592362 11 6 0 -0.224585 2.179157 0.736267 12 6 0 0.421879 -0.486716 1.797380 13 16 0 2.183960 -0.347538 -0.419255 14 8 0 1.836189 -1.455570 -1.216350 15 8 0 2.163421 1.058704 -0.529897 16 1 0 1.049541 0.296285 2.197984 17 1 0 0.673620 -1.465773 2.177411 18 1 0 -0.454312 3.164063 0.354793 19 1 0 0.676947 2.162537 1.334180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.467988 1.472144 0.000000 4 C 2.875420 2.526211 1.486608 0.000000 5 C 2.439497 2.832705 2.524793 1.472520 0.000000 6 C 1.457791 2.436548 2.871543 2.467687 1.347139 7 H 1.088561 2.134182 3.469358 3.962496 3.394672 8 H 2.130461 1.090478 2.186584 3.498128 3.923088 9 H 3.442569 3.922775 3.497632 2.187967 1.090154 10 H 2.183940 3.392818 3.959549 3.469222 2.133609 11 C 3.673487 2.440439 1.344198 2.484976 3.778109 12 C 4.221282 3.782135 2.487542 1.346405 2.443651 13 S 5.104909 4.604440 3.571167 3.134280 3.915635 14 O 5.005078 4.861801 4.140082 3.502910 3.742278 15 O 5.140400 4.319265 3.281090 3.430368 4.504860 16 H 4.920837 4.220949 2.773906 2.143854 3.453497 17 H 4.878160 4.663186 3.486271 2.137316 2.701001 18 H 4.042397 2.700874 2.138202 3.486154 4.661845 19 H 4.601630 3.453471 2.144989 2.773578 4.220297 6 7 8 9 10 6 C 0.000000 7 H 2.184065 0.000000 8 H 3.440987 2.494412 0.000000 9 H 2.129963 4.305864 5.013097 0.000000 10 H 1.089472 2.458461 4.305766 2.491820 0.000000 11 C 4.214439 4.571631 2.636110 4.656472 5.301499 12 C 3.676649 5.307598 4.659076 2.640851 4.574736 13 S 4.796314 6.050092 5.258047 4.151014 5.605950 14 O 4.478474 5.843393 5.618699 3.804739 5.068339 15 O 5.218322 6.045826 4.711354 5.006974 6.155646 16 H 4.600921 6.003894 4.923899 3.720646 5.561028 17 H 4.043178 5.936524 5.612655 2.438128 4.763609 18 H 4.874116 4.763125 2.435605 5.612079 5.933260 19 H 4.917973 5.561311 3.717939 4.924920 6.001600 11 12 13 14 15 11 C 0.000000 12 C 2.941217 0.000000 13 S 3.677024 2.835097 0.000000 14 O 4.612021 3.467207 1.408560 0.000000 15 O 2.925945 3.292037 1.410737 2.626761 0.000000 16 H 2.702817 1.080525 2.924271 3.917332 3.043575 17 H 4.021092 1.079976 3.205347 3.587378 3.990238 18 H 1.080896 4.022059 4.459929 5.390352 3.473864 19 H 1.081913 2.701510 3.412638 4.575996 2.627324 16 17 18 19 16 H 0.000000 17 H 1.801829 0.000000 18 H 3.726000 5.101916 0.000000 19 H 2.089947 3.725007 1.800556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022450 0.7108353 0.6163624 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8277798323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 -0.000001 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122946412276E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000206993 -0.000043506 0.000116927 2 6 -0.000369631 0.000024394 0.000189571 3 6 -0.000285571 0.000107034 0.000084709 4 6 -0.000134938 0.000119983 0.000023260 5 6 0.000059399 0.000042168 -0.000102086 6 6 0.000015349 -0.000028262 -0.000078648 7 1 -0.000019892 -0.000010319 0.000017314 8 1 -0.000043148 -0.000010178 0.000032266 9 1 0.000017540 0.000014790 -0.000022107 10 1 0.000017644 0.000000667 -0.000013465 11 6 -0.000348651 0.000167341 0.000062743 12 6 -0.000180792 0.000223061 0.000104691 13 16 0.000635997 -0.000379081 -0.000246437 14 8 0.000122759 -0.000051396 -0.000218268 15 8 0.000823229 -0.000248820 0.000015999 16 1 -0.000026269 0.000021766 0.000013137 17 1 -0.000008010 0.000022620 0.000008292 18 1 -0.000039330 0.000007942 0.000014652 19 1 -0.000028690 0.000019795 -0.000002552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823229 RMS 0.000190071 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 = 0.012014176 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 6.37582 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895039 0.129535 -0.745286 2 6 0 -2.163400 1.204231 -0.393342 3 6 0 -0.972718 1.093869 0.465453 4 6 0 -0.625313 -0.258172 0.976905 5 6 0 -1.467881 -1.381076 0.532347 6 6 0 -2.533167 -1.201123 -0.272319 7 1 0 -3.769705 0.211768 -1.388083 8 1 0 -2.418922 2.206097 -0.739884 9 1 0 -1.184680 -2.371630 0.888789 10 1 0 -3.155618 -2.033834 -0.598013 11 6 0 -0.235837 2.184449 0.738008 12 6 0 0.416179 -0.479541 1.800732 13 16 0 2.191718 -0.352580 -0.422024 14 8 0 1.839151 -1.456960 -1.221775 15 8 0 2.183323 1.053760 -0.529266 16 1 0 1.040761 0.305429 2.202275 17 1 0 0.670838 -1.457895 2.180516 18 1 0 -0.469885 3.169355 0.359260 19 1 0 0.667848 2.169332 1.332702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346898 0.000000 3 C 2.468025 1.472220 0.000000 4 C 2.875399 2.526245 1.486704 0.000000 5 C 2.439482 2.832748 2.524879 1.472572 0.000000 6 C 1.457841 2.436617 2.871637 2.467717 1.347110 7 H 1.088573 2.134177 3.469414 3.962476 3.394643 8 H 2.130453 1.090467 2.186640 3.498146 3.923120 9 H 3.442579 3.922822 3.497688 2.188004 1.090160 10 H 2.183977 3.392853 3.959613 3.469264 2.133604 11 C 3.673444 2.440549 1.344115 2.484987 3.777989 12 C 4.221060 3.781968 2.487494 1.346254 2.443614 13 S 5.119769 4.625099 3.590751 3.146677 3.919349 14 O 5.015632 4.877362 4.154525 3.513527 3.744218 15 O 5.166296 4.351450 3.309331 3.446469 4.515168 16 H 4.920322 4.220393 2.773497 2.143589 3.453439 17 H 4.878087 4.663107 3.486290 2.137293 2.701200 18 H 4.042512 2.701132 2.138168 3.486199 4.661800 19 H 4.601410 3.453493 2.144808 2.773379 4.219870 6 7 8 9 10 6 C 0.000000 7 H 2.184083 0.000000 8 H 3.441050 2.494419 0.000000 9 H 2.129947 4.305861 5.013134 0.000000 10 H 1.089463 2.458463 4.305794 2.491843 0.000000 11 C 4.214331 4.571647 2.636379 4.656275 5.301319 12 C 3.676529 5.307361 4.658882 2.640907 4.574663 13 S 4.802809 6.065503 5.282601 4.146668 5.608172 14 O 4.481528 5.854194 5.637499 3.799297 5.066516 15 O 5.234100 6.073307 4.748990 5.008754 6.167840 16 H 4.600682 6.003334 4.923235 3.720816 5.560877 17 H 4.043263 5.936421 5.612503 2.438528 4.763790 18 H 4.874126 4.763333 2.436130 5.611938 5.933187 19 H 4.917576 5.561169 3.718214 4.924353 6.001096 11 12 13 14 15 11 C 0.000000 12 C 2.941318 0.000000 13 S 3.698002 2.847684 0.000000 14 O 4.626682 3.480768 1.408389 0.000000 15 O 2.955804 3.301924 1.410448 2.627116 0.000000 16 H 2.702683 1.080517 2.940174 3.932882 3.053975 17 H 4.021139 1.079936 3.210609 3.597296 3.992360 18 H 1.080865 4.022113 4.483142 5.406858 3.507810 19 H 1.081913 2.701651 3.429473 4.587734 2.647280 16 17 18 19 16 H 0.000000 17 H 1.801839 0.000000 18 H 3.725699 5.101927 0.000000 19 H 2.090301 3.724993 1.800576 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004726 0.7066706 0.6127314 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5087183641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000534 0.000282 0.000147 Rot= 1.000000 -0.000003 -0.000007 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123867514045E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.15D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000200314 -0.000040831 0.000120304 2 6 -0.000345133 0.000021786 0.000179870 3 6 -0.000260365 0.000096721 0.000069239 4 6 -0.000119757 0.000108425 0.000011593 5 6 0.000057396 0.000039526 -0.000101651 6 6 0.000008790 -0.000021486 -0.000068438 7 1 -0.000019048 -0.000009897 0.000018455 8 1 -0.000039641 -0.000011243 0.000031210 9 1 0.000016259 0.000015685 -0.000022196 10 1 0.000015598 0.000001738 -0.000011765 11 6 -0.000309541 0.000149309 0.000036893 12 6 -0.000159606 0.000202637 0.000082364 13 16 0.000584440 -0.000345010 -0.000205102 14 8 0.000115753 -0.000036452 -0.000199658 15 8 0.000746616 -0.000235255 0.000035786 16 1 -0.000024240 0.000019236 0.000011059 17 1 -0.000006573 0.000020867 0.000005987 18 1 -0.000034856 0.000006498 0.000011607 19 1 -0.000025777 0.000017746 -0.000005555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746616 RMS 0.000173193 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 = 0.013634493 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 6.64147 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.902739 0.128335 -0.741106 2 6 0 -2.175641 1.205317 -0.386800 3 6 0 -0.981659 1.097444 0.467840 4 6 0 -0.629279 -0.254169 0.977258 5 6 0 -1.465944 -1.379878 0.528508 6 6 0 -2.532853 -1.202423 -0.274518 7 1 0 -3.779612 0.208698 -1.381145 8 1 0 -2.437254 2.207272 -0.728474 9 1 0 -1.176940 -2.370352 0.880500 10 1 0 -3.150847 -2.037168 -0.603446 11 6 0 -0.246750 2.189615 0.738978 12 6 0 0.410671 -0.472415 1.803636 13 16 0 2.199541 -0.357641 -0.424517 14 8 0 1.842209 -1.458124 -1.227244 15 8 0 2.203101 1.048735 -0.528057 16 1 0 1.032018 0.314524 2.206325 17 1 0 0.668339 -1.450087 2.183036 18 1 0 -0.485099 3.174468 0.362870 19 1 0 0.659299 2.175995 1.330107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468050 1.472291 0.000000 4 C 2.875362 2.526261 1.486787 0.000000 5 C 2.439469 2.832789 2.524943 1.472619 0.000000 6 C 1.457888 2.436683 2.871704 2.467736 1.347084 7 H 1.088584 2.134173 3.469461 3.962438 3.394615 8 H 2.130449 1.090456 2.186696 3.498140 3.923148 9 H 3.442591 3.922865 3.497718 2.188041 1.090165 10 H 2.184012 3.392885 3.959649 3.469296 2.133600 11 C 3.673391 2.440664 1.344041 2.484992 3.777832 12 C 4.220818 3.781773 2.487447 1.346116 2.443589 13 S 5.135140 4.646126 3.610209 3.158782 3.922882 14 O 5.026700 4.893198 4.168749 3.523860 3.746020 15 O 5.192507 4.383818 3.337197 3.462067 4.525083 16 H 4.919790 4.219821 2.773119 2.143345 3.453387 17 H 4.877974 4.662988 3.486303 2.137272 2.701399 18 H 4.042607 2.701387 2.138135 3.486232 4.661712 19 H 4.601190 3.453530 2.144649 2.773199 4.219413 6 7 8 9 10 6 C 0.000000 7 H 2.184101 0.000000 8 H 3.441110 2.494435 0.000000 9 H 2.129935 4.305861 5.013166 0.000000 10 H 1.089454 2.458470 4.305823 2.491871 0.000000 11 C 4.214186 4.571660 2.636671 4.656026 5.301092 12 C 3.676407 5.307092 4.658646 2.640995 4.574594 13 S 4.809544 6.081624 5.307639 4.141823 5.610658 14 O 4.484890 5.865736 5.656651 3.793416 5.065079 15 O 5.249881 6.101335 4.786990 5.009876 6.180068 16 H 4.600437 6.002744 4.922539 3.721003 5.560722 17 H 4.043333 5.936264 5.612297 2.438963 4.763962 18 H 4.874088 4.763528 2.436679 5.611739 5.933054 19 H 4.917150 5.561032 3.718517 4.923737 6.000548 11 12 13 14 15 11 C 0.000000 12 C 2.941446 0.000000 13 S 3.718410 2.859702 0.000000 14 O 4.640666 3.493874 1.408233 0.000000 15 O 2.984754 3.311117 1.410187 2.627441 0.000000 16 H 2.702651 1.080511 2.955715 3.948175 3.063877 17 H 4.021209 1.079898 3.215175 3.606667 3.993699 18 H 1.080835 4.022184 4.505893 5.422706 3.541033 19 H 1.081916 2.701873 3.445339 4.598493 2.665860 16 17 18 19 16 H 0.000000 17 H 1.801849 0.000000 18 H 3.725487 5.101954 0.000000 19 H 2.090874 3.725056 1.800595 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991633 0.7025371 0.6090880 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1985578376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000533 0.000279 0.000127 Rot= 1.000000 -0.000001 -0.000012 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124707612488E-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 -0.000193447 -0.000038606 0.000122892 2 6 -0.000321831 0.000019560 0.000171349 3 6 -0.000236956 0.000087224 0.000055197 4 6 -0.000106338 0.000097486 0.000001730 5 6 0.000054476 0.000036905 -0.000100822 6 6 0.000002850 -0.000015214 -0.000059366 7 1 -0.000018010 -0.000009569 0.000019528 8 1 -0.000036233 -0.000012337 0.000030357 9 1 0.000014861 0.000016617 -0.000022241 10 1 0.000013697 0.000002720 -0.000010287 11 6 -0.000272769 0.000132167 0.000013070 12 6 -0.000141362 0.000183481 0.000063631 13 16 0.000537548 -0.000312915 -0.000169601 14 8 0.000109836 -0.000023008 -0.000182148 15 8 0.000675376 -0.000221525 0.000053078 16 1 -0.000022410 0.000016855 0.000009216 17 1 -0.000005434 0.000019230 0.000004101 18 1 -0.000030645 0.000005178 0.000008865 19 1 -0.000023207 0.000015750 -0.000008548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675376 RMS 0.000157839 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 = 0.015562692 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 6.90713 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910896 0.127185 -0.736437 2 6 0 -2.188184 1.206392 -0.379980 3 6 0 -0.990534 1.100951 0.469932 4 6 0 -0.633133 -0.250207 0.977265 5 6 0 -1.463915 -1.378664 0.524365 6 6 0 -2.532753 -1.203650 -0.276589 7 1 0 -3.790264 0.205708 -1.373290 8 1 0 -2.456030 2.208416 -0.716546 9 1 0 -1.168904 -2.369047 0.871611 10 1 0 -3.146361 -2.040370 -0.608666 11 6 0 -0.257246 2.194617 0.739091 12 6 0 0.405333 -0.465366 1.806110 13 16 0 2.207433 -0.362698 -0.426738 14 8 0 1.845382 -1.459046 -1.232748 15 8 0 2.222697 1.043653 -0.526234 16 1 0 1.023311 0.323533 2.210135 17 1 0 0.666076 -1.442377 2.185009 18 1 0 -0.499863 3.179370 0.365541 19 1 0 0.651425 2.182460 1.326227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346871 0.000000 3 C 2.468064 1.472357 0.000000 4 C 2.875310 2.526259 1.486860 0.000000 5 C 2.439458 2.832829 2.524984 1.472661 0.000000 6 C 1.457934 2.436744 2.871746 2.467745 1.347061 7 H 1.088594 2.134172 3.469498 3.962379 3.394588 8 H 2.130451 1.090445 2.186753 3.498111 3.923174 9 H 3.442604 3.922904 3.497720 2.188080 1.090170 10 H 2.184047 3.392914 3.959655 3.469319 2.133597 11 C 3.673326 2.440786 1.343973 2.484992 3.777631 12 C 4.220549 3.781546 2.487401 1.345989 2.443577 13 S 5.151038 4.667514 3.629501 3.170598 3.926269 14 O 5.038316 4.909320 4.182717 3.533905 3.747713 15 O 5.218992 4.416305 3.364592 3.477118 4.534588 16 H 4.919230 4.219223 2.772770 2.143117 3.453344 17 H 4.877817 4.662826 3.486311 2.137254 2.701603 18 H 4.042681 2.701643 2.138102 3.486255 4.661576 19 H 4.600964 3.453582 2.144512 2.773037 4.218916 6 7 8 9 10 6 C 0.000000 7 H 2.184119 0.000000 8 H 3.441169 2.494459 0.000000 9 H 2.129929 4.305865 5.013193 0.000000 10 H 1.089445 2.458482 4.305854 2.491904 0.000000 11 C 4.213996 4.571666 2.636992 4.655718 5.300807 12 C 3.676282 5.306784 4.658358 2.641119 4.574528 13 S 4.816546 6.098477 5.333152 4.136520 5.613448 14 O 4.488600 5.878066 5.676168 3.787129 5.064080 15 O 5.265644 6.129874 4.825285 5.010334 6.192316 16 H 4.600183 6.002110 4.921795 3.721215 5.560561 17 H 4.043386 5.936046 5.612028 2.439443 4.764125 18 H 4.873996 4.763710 2.437264 5.611475 5.932851 19 H 4.916681 5.560894 3.718854 4.923057 5.999940 11 12 13 14 15 11 C 0.000000 12 C 2.941607 0.000000 13 S 3.738136 2.871187 0.000000 14 O 4.653863 3.506536 1.408088 0.000000 15 O 3.012620 3.319605 1.409949 2.627743 0.000000 16 H 2.702730 1.080507 2.970885 3.963185 3.073242 17 H 4.021309 1.079862 3.219116 3.615536 3.994277 18 H 1.080806 4.022278 4.528069 5.437794 3.573357 19 H 1.081923 2.702190 3.460040 4.608086 2.682795 16 17 18 19 16 H 0.000000 17 H 1.801856 0.000000 18 H 3.725372 5.102002 0.000000 19 H 2.091699 3.725207 1.800614 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983339 0.6984361 0.6054383 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8977732247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 -0.000018 -0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125474185346E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186625 -0.000036808 0.000124961 2 6 -0.000299639 0.000017712 0.000163938 3 6 -0.000215200 0.000078637 0.000042370 4 6 -0.000094485 0.000087154 -0.000006614 5 6 0.000050812 0.000034299 -0.000099796 6 6 -0.000002571 -0.000009387 -0.000051229 7 1 -0.000016790 -0.000009328 0.000020588 8 1 -0.000032911 -0.000013465 0.000029703 9 1 0.000013371 0.000017589 -0.000022281 10 1 0.000011925 0.000003609 -0.000009006 11 6 -0.000238291 0.000115762 -0.000009018 12 6 -0.000125719 0.000165550 0.000047972 13 16 0.000494929 -0.000282875 -0.000138963 14 8 0.000104901 -0.000010852 -0.000165803 15 8 0.000609337 -0.000207684 0.000068192 16 1 -0.000020763 0.000014624 0.000007589 17 1 -0.000004551 0.000017691 0.000002576 18 1 -0.000026681 0.000003975 0.000006373 19 1 -0.000021051 0.000013800 -0.000011550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609337 RMS 0.000143915 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 = 0.017860098 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 7.17277 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.919523 0.126092 -0.731245 2 6 0 -2.201021 1.207454 -0.372854 3 6 0 -0.999306 1.104370 0.471703 4 6 0 -0.636875 -0.246310 0.976922 5 6 0 -1.461818 -1.377442 0.519913 6 6 0 -2.532895 -1.204799 -0.278527 7 1 0 -3.801685 0.202819 -1.364457 8 1 0 -2.475236 2.209532 -0.704049 9 1 0 -1.160609 -2.367722 0.862103 10 1 0 -3.142200 -2.043426 -0.613673 11 6 0 -0.267234 2.199413 0.738250 12 6 0 0.400142 -0.458429 1.808168 13 16 0 2.215397 -0.367727 -0.428683 14 8 0 1.848691 -1.459706 -1.238277 15 8 0 2.242044 1.038544 -0.523760 16 1 0 1.014636 0.332410 2.213706 17 1 0 0.663999 -1.434797 2.186471 18 1 0 -0.514070 3.184024 0.367175 19 1 0 0.644359 2.188656 1.320885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346861 0.000000 3 C 2.468065 1.472420 0.000000 4 C 2.875239 2.526238 1.486923 0.000000 5 C 2.439449 2.832868 2.525001 1.472701 0.000000 6 C 1.457980 2.436802 2.871759 2.467741 1.347040 7 H 1.088603 2.134173 3.469525 3.962297 3.394563 8 H 2.130458 1.090433 2.186811 3.498056 3.923197 9 H 3.442622 3.922941 3.497693 2.188121 1.090173 10 H 2.184082 3.392938 3.959628 3.469333 2.133597 11 C 3.673243 2.440915 1.343911 2.484987 3.777379 12 C 4.220244 3.781279 2.487356 1.345871 2.443580 13 S 5.167476 4.689249 3.648572 3.182125 3.929538 14 O 5.050515 4.925735 4.196380 3.543652 3.749329 15 O 5.245703 4.448835 3.391406 3.491571 4.543659 16 H 4.918629 4.218583 2.772447 2.142905 3.453311 17 H 4.877609 4.662614 3.486314 2.137237 2.701815 18 H 4.042732 2.701902 2.138070 3.486268 4.661387 19 H 4.600725 3.453650 2.144394 2.772892 4.218364 6 7 8 9 10 6 C 0.000000 7 H 2.184139 0.000000 8 H 3.441227 2.494494 0.000000 9 H 2.129929 4.305873 5.013215 0.000000 10 H 1.089436 2.458499 4.305886 2.491944 0.000000 11 C 4.213753 4.571664 2.637347 4.655340 5.300453 12 C 3.676149 5.306426 4.658009 2.641285 4.574463 13 S 4.823848 6.116084 5.359116 4.130803 5.616585 14 O 4.492705 5.891237 5.696056 3.780474 5.063581 15 O 5.281361 6.158886 4.863790 5.010122 6.204571 16 H 4.599915 6.001417 4.920984 3.721457 5.560392 17 H 4.043420 5.935758 5.611687 2.439979 4.764283 18 H 4.873844 4.763879 2.437894 5.611137 5.932568 19 H 4.916157 5.560749 3.719230 4.922294 5.999255 11 12 13 14 15 11 C 0.000000 12 C 2.941810 0.000000 13 S 3.757047 2.882166 0.000000 14 O 4.666150 3.518761 1.407954 0.000000 15 O 3.039204 3.327374 1.409733 2.628025 0.000000 16 H 2.702936 1.080505 2.985672 3.977879 3.082024 17 H 4.021445 1.079827 3.222499 3.623950 3.994119 18 H 1.080779 4.022402 4.549540 5.452004 3.604583 19 H 1.081935 2.702618 3.473362 4.616305 2.697790 16 17 18 19 16 H 0.000000 17 H 1.801862 0.000000 18 H 3.725363 5.102077 0.000000 19 H 2.092817 3.725457 1.800634 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4980052 0.6943701 0.6017898 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6069830396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000529 0.000268 0.000082 Rot= 1.000000 0.000005 -0.000025 -0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126174388869E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180008 -0.000035435 0.000126699 2 6 -0.000278495 0.000016277 0.000157633 3 6 -0.000194992 0.000071092 0.000030585 4 6 -0.000083995 0.000077420 -0.000013689 5 6 0.000046525 0.000031679 -0.000098766 6 6 -0.000007531 -0.000003948 -0.000043858 7 1 -0.000015388 -0.000009182 0.000021689 8 1 -0.000029656 -0.000014626 0.000029233 9 1 0.000011801 0.000018603 -0.000022336 10 1 0.000010253 0.000004404 -0.000007887 11 6 -0.000206092 0.000099924 -0.000029614 12 6 -0.000112375 0.000148812 0.000034926 13 16 0.000456231 -0.000254958 -0.000112426 14 8 0.000100874 0.000000226 -0.000150629 15 8 0.000548365 -0.000193836 0.000081425 16 1 -0.000019292 0.000012546 0.000006159 17 1 -0.000003881 0.000016232 0.000001358 18 1 -0.000022960 0.000002890 0.000004094 19 1 -0.000019384 0.000011881 -0.000014594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548365 RMS 0.000131355 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 = 0.020606907 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 7.43841 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.928632 0.125068 -0.725496 2 6 0 -2.214134 1.208503 -0.365398 3 6 0 -1.007935 1.107676 0.473120 4 6 0 -0.640504 -0.242505 0.976218 5 6 0 -1.459678 -1.376223 0.515143 6 6 0 -2.533308 -1.205862 -0.280322 7 1 0 -3.813901 0.200055 -1.354582 8 1 0 -2.494842 2.210623 -0.690931 9 1 0 -1.152098 -2.366391 0.851955 10 1 0 -3.138415 -2.046313 -0.618462 11 6 0 -0.276615 2.203954 0.736347 12 6 0 0.395078 -0.451645 1.809827 13 16 0 2.223429 -0.372701 -0.430346 14 8 0 1.852159 -1.460083 -1.243820 15 8 0 2.261066 1.033441 -0.520596 16 1 0 1.005993 0.341102 2.217040 17 1 0 0.662056 -1.427387 2.187459 18 1 0 -0.527597 3.188387 0.367661 19 1 0 0.638243 2.194501 1.313897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346852 0.000000 3 C 2.468052 1.472479 0.000000 4 C 2.875148 2.526197 1.486978 0.000000 5 C 2.439444 2.832908 2.524994 1.472737 0.000000 6 C 1.458025 2.436857 2.871742 2.467724 1.347022 7 H 1.088611 2.134177 3.469542 3.962189 3.394538 8 H 2.130472 1.090419 2.186870 3.497970 3.923219 9 H 3.442644 3.922975 3.497633 2.188164 1.090174 10 H 2.184116 3.392958 3.959564 3.469336 2.133597 11 C 3.673139 2.441054 1.343853 2.484978 3.777068 12 C 4.219895 3.780963 2.487311 1.345762 2.443599 13 S 5.184460 4.711305 3.667353 3.193350 3.932720 14 O 5.063332 4.942440 4.209680 3.553088 3.750900 15 O 5.272580 4.481311 3.417506 3.505367 4.552272 16 H 4.917974 4.217889 2.772147 2.142706 3.453288 17 H 4.877342 4.662345 3.486312 2.137220 2.702039 18 H 4.042758 2.702170 2.138037 3.486274 4.661137 19 H 4.600465 3.453734 2.144293 2.772764 4.217743 6 7 8 9 10 6 C 0.000000 7 H 2.184160 0.000000 8 H 3.441287 2.494541 0.000000 9 H 2.129934 4.305885 5.013234 0.000000 10 H 1.089427 2.458521 4.305920 2.491993 0.000000 11 C 4.213446 4.571651 2.637745 4.654878 5.300017 12 C 3.676006 5.306007 4.657586 2.641500 4.574399 13 S 4.831482 6.134462 5.385495 4.124715 5.620119 14 O 4.497253 5.905300 5.716309 3.773490 5.063651 15 O 5.297003 6.188319 4.902391 5.009236 6.216821 16 H 4.599627 6.000647 4.920087 3.721738 5.560211 17 H 4.043435 5.935387 5.611261 2.440584 4.764435 18 H 4.873622 4.764037 2.438585 5.610713 5.932192 19 H 4.915561 5.560592 3.719653 4.921427 5.998472 11 12 13 14 15 11 C 0.000000 12 C 2.942064 0.000000 13 S 3.774990 2.892659 0.000000 14 O 4.677383 3.530552 1.407829 0.000000 15 O 3.064284 3.334406 1.409538 2.628292 0.000000 16 H 2.703286 1.080503 3.000053 3.992220 3.090177 17 H 4.021625 1.079794 3.225392 3.631955 3.993253 18 H 1.080753 4.022562 4.570154 5.465198 3.634479 19 H 1.081952 2.703177 3.485071 4.622931 2.710531 16 17 18 19 16 H 0.000000 17 H 1.801866 0.000000 18 H 3.725471 5.102186 0.000000 19 H 2.094277 3.725822 1.800654 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982011 0.6903438 0.5981520 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3269798098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 -0.000031 -0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126815170404E-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 -0.000173744 -0.000034451 0.000128276 2 6 -0.000258325 0.000015264 0.000152405 3 6 -0.000176214 0.000064765 0.000019699 4 6 -0.000074703 0.000068298 -0.000019711 5 6 0.000041682 0.000029049 -0.000097860 6 6 -0.000012070 0.000001119 -0.000037094 7 1 -0.000013795 -0.000009124 0.000022870 8 1 -0.000026450 -0.000015810 0.000028939 9 1 0.000010170 0.000019649 -0.000022425 10 1 0.000008672 0.000005094 -0.000006916 11 6 -0.000176222 0.000084455 -0.000048910 12 6 -0.000101050 0.000133237 0.000024076 13 16 0.000421196 -0.000229180 -0.000089356 14 8 0.000097669 0.000010361 -0.000136640 15 8 0.000492321 -0.000180082 0.000093060 16 1 -0.000017980 0.000010627 0.000004903 17 1 -0.000003384 0.000014837 0.000000400 18 1 -0.000019484 0.000001916 0.000001997 19 1 -0.000018289 0.000009972 -0.000017714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492321 RMS 0.000120113 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 = 0.023895972 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 7.70404 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.938231 0.124127 -0.719156 2 6 0 -2.227496 1.209537 -0.357591 3 6 0 -1.016368 1.110843 0.474149 4 6 0 -0.644016 -0.238824 0.975146 5 6 0 -1.457525 -1.375021 0.510050 6 6 0 -2.534027 -1.206833 -0.281962 7 1 0 -3.826930 0.197443 -1.343597 8 1 0 -2.514801 2.211694 -0.677153 9 1 0 -1.143419 -2.365065 0.841151 10 1 0 -3.135064 -2.049011 -0.623020 11 6 0 -0.285281 2.208186 0.733271 12 6 0 0.390124 -0.445062 1.811099 13 16 0 2.231521 -0.377587 -0.431717 14 8 0 1.855807 -1.460151 -1.249363 15 8 0 2.279671 1.028385 -0.516707 16 1 0 0.997385 0.349550 2.220138 17 1 0 0.660193 -1.420196 2.188008 18 1 0 -0.540307 3.192410 0.366883 19 1 0 0.633217 2.199908 1.305078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346844 0.000000 3 C 2.468024 1.472536 0.000000 4 C 2.875033 2.526133 1.487025 0.000000 5 C 2.439442 2.832948 2.524960 1.472772 0.000000 6 C 1.458071 2.436909 2.871691 2.467692 1.347006 7 H 1.088618 2.134182 3.469547 3.962050 3.394514 8 H 2.130492 1.090405 2.186932 3.497852 3.923240 9 H 3.442671 3.923008 3.497537 2.188210 1.090174 10 H 2.184150 3.392974 3.959460 3.469327 2.133599 11 C 3.673008 2.441204 1.343799 2.484965 3.776686 12 C 4.219491 3.780588 2.487266 1.345658 2.443636 13 S 5.201987 4.733634 3.685757 3.204252 3.935843 14 O 5.076795 4.959421 4.222546 3.562190 3.752459 15 O 5.299544 4.513612 3.442742 3.518435 4.560397 16 H 4.917248 4.217122 2.771866 2.142518 3.453277 17 H 4.877006 4.662008 3.486305 2.137203 2.702280 18 H 4.042757 2.702453 2.138005 3.486273 4.660816 19 H 4.600177 3.453835 2.144210 2.772650 4.217035 6 7 8 9 10 6 C 0.000000 7 H 2.184183 0.000000 8 H 3.441348 2.494602 0.000000 9 H 2.129947 4.305903 5.013249 0.000000 10 H 1.089417 2.458549 4.305957 2.492055 0.000000 11 C 4.213064 4.571624 2.638194 4.654317 5.299483 12 C 3.675848 5.305512 4.657074 2.641773 4.574334 13 S 4.839475 6.153618 5.412226 4.118311 5.624099 14 O 4.502296 5.920303 5.736905 3.766228 5.064371 15 O 5.312531 6.218102 4.940944 5.007677 6.229047 16 H 4.599315 5.999779 4.919078 3.722066 5.560015 17 H 4.043429 5.934919 5.610736 2.441274 4.764584 18 H 4.873321 4.764185 2.439352 5.610188 5.931708 19 H 4.914876 5.560419 3.720134 4.920431 5.997567 11 12 13 14 15 11 C 0.000000 12 C 2.942382 0.000000 13 S 3.791796 2.902674 0.000000 14 O 4.687408 3.541900 1.407711 0.000000 15 O 3.087614 3.340675 1.409361 2.628547 0.000000 16 H 2.703800 1.080503 3.013993 4.006163 3.097643 17 H 4.021857 1.079761 3.227858 3.639590 3.991709 18 H 1.080729 4.022768 4.589736 5.477220 3.662788 19 H 1.081975 2.703889 3.494927 4.627734 2.720694 16 17 18 19 16 H 0.000000 17 H 1.801868 0.000000 18 H 3.725709 5.102336 0.000000 19 H 2.096134 3.726317 1.800675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4989468 0.6863646 0.5945368 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0587497097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000519 0.000249 0.000030 Rot= 1.000000 0.000013 -0.000038 -0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127403338483E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167915 -0.000033820 0.000129784 2 6 -0.000239059 0.000014683 0.000148253 3 6 -0.000158726 0.000059823 0.000009632 4 6 -0.000066511 0.000059797 -0.000024867 5 6 0.000036376 0.000026428 -0.000097181 6 6 -0.000016238 0.000005836 -0.000030801 7 1 -0.000012002 -0.000009143 0.000024160 8 1 -0.000023302 -0.000016987 0.000028811 9 1 0.000008489 0.000020712 -0.000022558 10 1 0.000007167 0.000005674 -0.000006066 11 6 -0.000148761 0.000069139 -0.000067086 12 6 -0.000091462 0.000118801 0.000015050 13 16 0.000389622 -0.000205573 -0.000069198 14 8 0.000095205 0.000019641 -0.000123863 15 8 0.000441052 -0.000166472 0.000103361 16 1 -0.000016806 0.000008875 0.000003797 17 1 -0.000003032 0.000013494 -0.000000338 18 1 -0.000016258 0.000001042 0.000000049 19 1 -0.000017836 0.000008051 -0.000020940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441052 RMS 0.000110157 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 = 0.027821182 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 7.96965 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.948315 0.123282 -0.712192 2 6 0 -2.241062 1.210556 -0.349422 3 6 0 -1.024550 1.113839 0.474755 4 6 0 -0.647404 -0.235302 0.973696 5 6 0 -1.455392 -1.373849 0.504635 6 6 0 -2.535084 -1.207701 -0.283431 7 1 0 -3.840774 0.195014 -1.331444 8 1 0 -2.535039 2.212749 -0.662688 9 1 0 -1.134635 -2.363763 0.829685 10 1 0 -3.132213 -2.051492 -0.627325 11 6 0 -0.293119 2.212050 0.728916 12 6 0 0.385266 -0.438734 1.811992 13 16 0 2.239657 -0.382349 -0.432786 14 8 0 1.859652 -1.459885 -1.254889 15 8 0 2.297754 1.023421 -0.512058 16 1 0 0.988823 0.357684 2.222994 17 1 0 0.658361 -1.413279 2.188152 18 1 0 -0.552057 3.196040 0.364721 19 1 0 0.629417 2.204781 1.294257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346838 0.000000 3 C 2.467978 1.472590 0.000000 4 C 2.874890 2.526043 1.487065 0.000000 5 C 2.439444 2.832991 2.524898 1.472804 0.000000 6 C 1.458119 2.436959 2.871603 2.467644 1.346993 7 H 1.088624 2.134191 3.469540 3.961875 3.394490 8 H 2.130521 1.090389 2.186997 3.497695 3.923259 9 H 3.442704 3.923039 3.497401 2.188260 1.090171 10 H 2.184185 3.392984 3.959311 3.469307 2.133603 11 C 3.672848 2.441370 1.343748 2.484948 3.776222 12 C 4.219020 3.780141 2.487221 1.345560 2.443695 13 S 5.220037 4.756169 3.703682 3.214800 3.938936 14 O 5.090922 4.976644 4.234896 3.570928 3.754043 15 O 5.326494 4.545583 3.466941 3.530694 4.568005 16 H 4.916433 4.216263 2.771603 2.142339 3.453281 17 H 4.876589 4.661593 3.486294 2.137184 2.702542 18 H 4.042727 2.702755 2.137971 3.486266 4.660416 19 H 4.599852 3.453956 2.144142 2.772551 4.216222 6 7 8 9 10 6 C 0.000000 7 H 2.184208 0.000000 8 H 3.441411 2.494680 0.000000 9 H 2.129969 4.305928 5.013260 0.000000 10 H 1.089408 2.458583 4.305998 2.492130 0.000000 11 C 4.212595 4.571583 2.638705 4.653641 5.298834 12 C 3.675671 5.304926 4.656456 2.642114 4.574267 13 S 4.847852 6.173538 5.439219 4.111652 5.628577 14 O 4.507886 5.936279 5.757799 3.758749 5.065822 15 O 5.327898 6.248134 4.979264 5.005455 6.241227 16 H 4.598970 5.998791 4.917929 3.722453 5.559801 17 H 4.043399 5.934339 5.610095 2.442066 4.764733 18 H 4.872929 4.764325 2.440215 5.609546 5.931101 19 H 4.914082 5.560222 3.720682 4.919279 5.996516 11 12 13 14 15 11 C 0.000000 12 C 2.942773 0.000000 13 S 3.807285 2.912212 0.000000 14 O 4.696064 3.552791 1.407601 0.000000 15 O 3.108936 3.346149 1.409201 2.628790 0.000000 16 H 2.704500 1.080502 3.027441 4.019648 3.104354 17 H 4.022151 1.079729 3.229959 3.646889 3.989517 18 H 1.080705 4.023027 4.608097 5.487907 3.689233 19 H 1.082006 2.704779 3.502684 4.630486 2.727954 16 17 18 19 16 H 0.000000 17 H 1.801869 0.000000 18 H 3.726091 5.102532 0.000000 19 H 2.098450 3.726962 1.800698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002670 0.6824429 0.5909593 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8034691026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 -0.000045 -0.000082 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127945591477E-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 -0.000162605 -0.000033455 0.000131323 2 6 -0.000220636 0.000014526 0.000145132 3 6 -0.000142407 0.000056460 0.000000319 4 6 -0.000059277 0.000051953 -0.000029308 5 6 0.000030633 0.000023818 -0.000096797 6 6 -0.000020033 0.000010189 -0.000024868 7 1 -0.000010008 -0.000009227 0.000025579 8 1 -0.000020205 -0.000018123 0.000028822 9 1 0.000006774 0.000021753 -0.000022730 10 1 0.000005727 0.000006124 -0.000005318 11 6 -0.000123809 0.000053758 -0.000084286 12 6 -0.000083367 0.000105478 0.000007501 13 16 0.000361338 -0.000184116 -0.000051529 14 8 0.000093418 0.000028157 -0.000112284 15 8 0.000394366 -0.000153124 0.000112585 16 1 -0.000015749 0.000007296 0.000002823 17 1 -0.000002790 0.000012192 -0.000000899 18 1 -0.000013287 0.000000257 -0.000001774 19 1 -0.000018085 0.000006084 -0.000024293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394366 RMS 0.000101462 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 = 0.032476032 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 8.23524 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958867 0.122549 -0.704583 2 6 0 -2.254772 1.211557 -0.340890 3 6 0 -1.032416 1.116633 0.474901 4 6 0 -0.650659 -0.231979 0.971863 5 6 0 -1.453315 -1.372724 0.498907 6 6 0 -2.536515 -1.208458 -0.284709 7 1 0 -3.855415 0.192804 -1.318079 8 1 0 -2.555454 2.213790 -0.647532 9 1 0 -1.125819 -2.362503 0.817570 10 1 0 -3.129932 -2.053729 -0.631350 11 6 0 -0.300021 2.215485 0.723188 12 6 0 0.380498 -0.432719 1.812516 13 16 0 2.247814 -0.386949 -0.433541 14 8 0 1.863709 -1.459262 -1.260375 15 8 0 2.315195 1.018599 -0.506627 16 1 0 0.980332 0.365433 2.225598 17 1 0 0.656513 -1.406699 2.187922 18 1 0 -0.562701 3.199224 0.361068 19 1 0 0.626963 2.209024 1.281291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346834 0.000000 3 C 2.467913 1.472643 0.000000 4 C 2.874714 2.525924 1.487099 0.000000 5 C 2.439450 2.833037 2.524803 1.472835 0.000000 6 C 1.458169 2.437008 2.871475 2.467577 1.346981 7 H 1.088629 2.134202 3.469519 3.961658 3.394466 8 H 2.130559 1.090371 2.187065 3.497495 3.923278 9 H 3.442746 3.923069 3.497218 2.188314 1.090166 10 H 2.184219 3.392988 3.959111 3.469273 2.133610 11 C 3.672651 2.441553 1.343698 2.484928 3.775663 12 C 4.218468 3.779610 2.487174 1.345467 2.443778 13 S 5.238566 4.778816 3.721013 3.224954 3.942026 14 O 5.105710 4.994058 4.246641 3.579268 3.755691 15 O 5.353300 4.577040 3.489915 3.542057 4.575062 16 H 4.915510 4.215291 2.771353 2.142168 3.453301 17 H 4.876080 4.661087 3.486277 2.137163 2.702832 18 H 4.042666 2.703085 2.137937 3.486253 4.659925 19 H 4.599483 3.454099 2.144090 2.772465 4.215282 6 7 8 9 10 6 C 0.000000 7 H 2.184236 0.000000 8 H 3.441479 2.494778 0.000000 9 H 2.130000 4.305959 5.013266 0.000000 10 H 1.089397 2.458624 4.306043 2.492223 0.000000 11 C 4.212024 4.571524 2.639290 4.652830 5.298052 12 C 3.675471 5.304231 4.655713 2.642532 4.574196 13 S 4.856627 6.194185 5.466353 4.104814 5.633599 14 O 4.514066 5.953237 5.778918 3.751131 5.068088 15 O 5.343044 6.278281 5.017126 5.002592 6.253332 16 H 4.598585 5.997658 4.916613 3.722909 5.559565 17 H 4.043344 5.933629 5.609320 2.442977 4.764883 18 H 4.872436 4.764459 2.441192 5.608770 5.930353 19 H 4.913159 5.559998 3.721311 4.917941 5.995291 11 12 13 14 15 11 C 0.000000 12 C 2.943251 0.000000 13 S 3.821276 2.921256 0.000000 14 O 4.703192 3.563196 1.407497 0.000000 15 O 3.127992 3.350791 1.409059 2.629025 0.000000 16 H 2.705408 1.080502 3.040330 4.032601 3.110230 17 H 4.022514 1.079699 3.231748 3.653879 3.986714 18 H 1.080682 4.023349 4.625044 5.497093 3.713529 19 H 1.082045 2.705874 3.508117 4.630975 2.732012 16 17 18 19 16 H 0.000000 17 H 1.801868 0.000000 18 H 3.726633 5.102784 0.000000 19 H 2.101289 3.727775 1.800723 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021821 0.6785922 0.5874369 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5624641749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 -0.000052 -0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128448501652E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157849 -0.000033232 0.000132934 2 6 -0.000203014 0.000014768 0.000142988 3 6 -0.000127096 0.000054779 -0.000008308 4 6 -0.000052908 0.000044809 -0.000033192 5 6 0.000024505 0.000021247 -0.000096745 6 6 -0.000023485 0.000014135 -0.000019168 7 1 -0.000007818 -0.000009345 0.000027122 8 1 -0.000017185 -0.000019161 0.000028941 9 1 0.000005049 0.000022716 -0.000022923 10 1 0.000004355 0.000006434 -0.000004654 11 6 -0.000101461 0.000038136 -0.000100611 12 6 -0.000076508 0.000093225 0.000001124 13 16 0.000336204 -0.000164755 -0.000035970 14 8 0.000092237 0.000035975 -0.000101901 15 8 0.000352038 -0.000140149 0.000120971 16 1 -0.000014784 0.000005903 0.000001961 17 1 -0.000002635 0.000010926 -0.000001315 18 1 -0.000010586 -0.000000462 -0.000003492 19 1 -0.000019055 0.000004051 -0.000027761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352038 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 = 0.037905589 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 8.50083 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.969850 0.121945 -0.696323 2 6 0 -2.268544 1.212540 -0.332010 3 6 0 -1.039901 1.119194 0.474558 4 6 0 -0.653771 -0.228893 0.969646 5 6 0 -1.451337 -1.371662 0.492886 6 6 0 -2.538347 -1.209094 -0.285775 7 1 0 -3.870806 0.190845 -1.303489 8 1 0 -2.575916 2.214822 -0.631708 9 1 0 -1.117062 -2.361304 0.804840 10 1 0 -3.128289 -2.055694 -0.635060 11 6 0 -0.305892 2.218431 0.716016 12 6 0 0.375823 -0.427079 1.812674 13 16 0 2.255961 -0.391345 -0.433974 14 8 0 1.867985 -1.458263 -1.265798 15 8 0 2.331866 1.013972 -0.500403 16 1 0 0.971947 0.372721 2.227930 17 1 0 0.654613 -1.400518 2.187346 18 1 0 -0.572105 3.201909 0.355840 19 1 0 0.625942 2.212542 1.266085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.467828 1.472695 0.000000 4 C 2.874503 2.525774 1.487128 0.000000 5 C 2.439460 2.833087 2.524675 1.472866 0.000000 6 C 1.458222 2.437056 2.871302 2.467489 1.346972 7 H 1.088632 2.134216 3.469483 3.961394 3.394440 8 H 2.130608 1.090351 2.187137 3.497245 3.923297 9 H 3.442795 3.923098 3.496985 2.188372 1.090158 10 H 2.184255 3.392986 3.958855 3.469225 2.133619 11 C 3.672414 2.441757 1.343648 2.484903 3.774996 12 C 4.217822 3.778981 2.487125 1.345376 2.443888 13 S 5.257509 4.801457 3.737628 3.234669 3.945143 14 O 5.121134 5.011589 4.257690 3.587173 3.757442 15 O 5.379804 4.607771 3.511471 3.552433 4.581539 16 H 4.914459 4.214187 2.771113 2.142003 3.453340 17 H 4.875466 4.660480 3.486254 2.137139 2.703156 18 H 4.042574 2.703447 2.137902 3.486234 4.659332 19 H 4.599061 3.454267 2.144051 2.772390 4.214195 6 7 8 9 10 6 C 0.000000 7 H 2.184266 0.000000 8 H 3.441552 2.494898 0.000000 9 H 2.130042 4.305998 5.013267 0.000000 10 H 1.089387 2.458672 4.306093 2.492336 0.000000 11 C 4.211338 4.571446 2.639959 4.651865 5.297119 12 C 3.675244 5.303410 4.654826 2.643040 4.574121 13 S 4.865806 6.215487 5.493473 4.097888 5.639206 14 O 4.520873 5.971156 5.800162 3.743465 5.071243 15 O 5.357897 6.308377 5.054266 4.999125 6.265323 16 H 4.598153 5.996354 4.915099 3.723444 5.559302 17 H 4.043261 5.932772 5.608393 2.444026 4.765037 18 H 4.871829 4.764589 2.442304 5.607843 5.929447 19 H 4.912086 5.559740 3.722032 4.916388 5.993867 11 12 13 14 15 11 C 0.000000 12 C 2.943827 0.000000 13 S 3.833601 2.929782 0.000000 14 O 4.708652 3.573076 1.407398 0.000000 15 O 3.144545 3.354557 1.408933 2.629251 0.000000 16 H 2.706547 1.080501 3.052576 4.044937 3.115185 17 H 4.022955 1.079669 3.233275 3.660575 3.983332 18 H 1.080660 4.023740 4.640392 5.504630 3.735407 19 H 1.082093 2.707198 3.511039 4.629029 2.732623 16 17 18 19 16 H 0.000000 17 H 1.801867 0.000000 18 H 3.727347 5.103095 0.000000 19 H 2.104710 3.728773 1.800752 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5047052 0.6748287 0.5839898 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3371172068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 -0.000059 -0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128918451691E-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 -0.000153641 -0.000032998 0.000134631 2 6 -0.000186210 0.000015350 0.000141695 3 6 -0.000112652 0.000054817 -0.000016265 4 6 -0.000047309 0.000038384 -0.000036637 5 6 0.000018038 0.000018734 -0.000096989 6 6 -0.000026616 0.000017632 -0.000013631 7 1 -0.000005468 -0.000009466 0.000028759 8 1 -0.000014274 -0.000020031 0.000029119 9 1 0.000003348 0.000023527 -0.000023112 10 1 0.000003048 0.000006593 -0.000004048 11 6 -0.000081802 0.000022168 -0.000116127 12 6 -0.000070648 0.000082000 -0.000004377 13 16 0.000314070 -0.000147376 -0.000022206 14 8 0.000091603 0.000043138 -0.000092696 15 8 0.000313807 -0.000127680 0.000128732 16 1 -0.000013880 0.000004706 0.000001197 17 1 -0.000002542 0.000009693 -0.000001629 18 1 -0.000008167 -0.000001136 -0.000005118 19 1 -0.000020704 0.000001945 -0.000031298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314070 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 = 0.044269166 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 8.76639 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.981209 0.121485 -0.687424 2 6 0 -2.282282 1.213505 -0.322814 3 6 0 -1.046941 1.121495 0.473706 4 6 0 -0.656726 -0.226081 0.967052 5 6 0 -1.449500 -1.370679 0.486608 6 6 0 -2.540604 -1.209600 -0.286605 7 1 0 -3.886867 0.189168 -1.287695 8 1 0 -2.596269 2.215850 -0.615271 9 1 0 -1.108463 -2.360182 0.791559 10 1 0 -3.127347 -2.057361 -0.638415 11 6 0 -0.310662 2.220836 0.707373 12 6 0 0.371252 -0.421871 1.812466 13 16 0 2.264064 -0.395500 -0.434081 14 8 0 1.872481 -1.456875 -1.271132 15 8 0 2.347640 1.009590 -0.493394 16 1 0 0.963720 0.379479 2.229960 17 1 0 0.652636 -1.394797 2.186447 18 1 0 -0.580166 3.204051 0.348995 19 1 0 0.626397 2.215251 1.248613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346828 0.000000 3 C 2.467719 1.472745 0.000000 4 C 2.874250 2.525588 1.487151 0.000000 5 C 2.439474 2.833142 2.524510 1.472895 0.000000 6 C 1.458278 2.437104 2.871080 2.467379 1.346964 7 H 1.088634 2.134234 3.469430 3.961077 3.394412 8 H 2.130669 1.090328 2.187213 3.496942 3.923315 9 H 3.442853 3.923126 3.496698 2.188436 1.090147 10 H 2.184291 3.392978 3.958539 3.469161 2.133631 11 C 3.672132 2.441984 1.343599 2.484873 3.774210 12 C 4.217070 3.778243 2.487072 1.345287 2.444028 13 S 5.276774 4.823955 3.753412 3.243900 3.948315 14 O 5.137144 5.029145 4.267959 3.594608 3.759340 15 O 5.405831 4.637549 3.531428 3.561741 4.587412 16 H 4.913263 4.212930 2.770879 2.141841 3.453398 17 H 4.874738 4.659761 3.486226 2.137112 2.703518 18 H 4.042448 2.703849 2.137866 3.486210 4.658629 19 H 4.598578 3.454460 2.144025 2.772325 4.212943 6 7 8 9 10 6 C 0.000000 7 H 2.184298 0.000000 8 H 3.441631 2.495042 0.000000 9 H 2.130095 4.306044 5.013263 0.000000 10 H 1.089375 2.458726 4.306148 2.492472 0.000000 11 C 4.210525 4.571347 2.640722 4.650731 5.296020 12 C 3.674986 5.302447 4.653779 2.643645 4.574040 13 S 4.875380 6.237343 5.520400 4.090979 5.645426 14 O 4.528328 5.989977 5.821408 3.735865 5.075352 15 O 5.372382 6.338224 5.090398 4.995109 6.277157 16 H 4.597668 5.994856 4.913361 3.724068 5.559010 17 H 4.043150 5.931753 5.607297 2.445230 4.765197 18 H 4.871100 4.764718 2.443567 5.606750 5.928369 19 H 4.910844 5.559444 3.722854 4.914594 5.992219 11 12 13 14 15 11 C 0.000000 12 C 2.944509 0.000000 13 S 3.844131 2.937755 0.000000 14 O 4.712340 3.582387 1.407305 0.000000 15 O 3.158405 3.357406 1.408823 2.629468 0.000000 16 H 2.707935 1.080500 3.064082 4.056561 3.119123 17 H 4.023482 1.079641 3.234573 3.666978 3.979405 18 H 1.080638 4.024208 4.653990 5.510401 3.754640 19 H 1.082151 2.708771 3.511330 4.624538 2.729631 16 17 18 19 16 H 0.000000 17 H 1.801867 0.000000 18 H 3.728245 5.103472 0.000000 19 H 2.108764 3.729970 1.800786 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5078382 0.6711699 0.5806387 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1287221022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 -0.000065 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129361523245E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149975 -0.000032554 0.000136429 2 6 -0.000170252 0.000016173 0.000141066 3 6 -0.000098975 0.000056412 -0.000023593 4 6 -0.000042409 0.000032692 -0.000039774 5 6 0.000011331 0.000016316 -0.000097473 6 6 -0.000029476 0.000020613 -0.000008175 7 1 -0.000003023 -0.000009545 0.000030434 8 1 -0.000011514 -0.000020663 0.000029290 9 1 0.000001704 0.000024106 -0.000023258 10 1 0.000001811 0.000006599 -0.000003477 11 6 -0.000064843 0.000005915 -0.000130822 12 6 -0.000065540 0.000071732 -0.000009263 13 16 0.000294789 -0.000131802 -0.000009976 14 8 0.000091453 0.000049712 -0.000084621 15 8 0.000279372 -0.000115907 0.000136039 16 1 -0.000013004 0.000003709 0.000000511 17 1 -0.000002494 0.000008503 -0.000001863 18 1 -0.000006032 -0.000001790 -0.000006668 19 1 -0.000022925 -0.000000222 -0.000034805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294789 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 = 0.051071000 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 9.03195 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.992870 0.121180 -0.677919 2 6 0 -2.295881 1.214450 -0.313351 3 6 0 -1.053484 1.123514 0.472336 4 6 0 -0.659514 -0.223573 0.964092 5 6 0 -1.447848 -1.369786 0.480119 6 6 0 -2.543299 -1.209969 -0.287176 7 1 0 -3.903489 0.187801 -1.270758 8 1 0 -2.616340 2.216878 -0.598314 9 1 0 -1.100129 -2.359155 0.777819 10 1 0 -3.127159 -2.058711 -0.641371 11 6 0 -0.314299 2.222662 0.697276 12 6 0 0.366807 -0.417141 1.811889 13 16 0 2.272084 -0.399383 -0.433864 14 8 0 1.877190 -1.455097 -1.276351 15 8 0 2.362404 1.005495 -0.485626 16 1 0 0.955714 0.385650 2.231645 17 1 0 0.650572 -1.389587 2.185241 18 1 0 -0.586821 3.205618 0.340539 19 1 0 0.628313 2.217089 1.228926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346828 0.000000 3 C 2.467585 1.472794 0.000000 4 C 2.873953 2.525365 1.487171 0.000000 5 C 2.439493 2.833202 2.524307 1.472924 0.000000 6 C 1.458338 2.437152 2.870809 2.467244 1.346958 7 H 1.088634 2.134254 3.469361 3.960702 3.394381 8 H 2.130742 1.090302 2.187294 3.496581 3.923333 9 H 3.442921 3.923153 3.496352 2.188505 1.090131 10 H 2.184329 3.392964 3.958159 3.469080 2.133646 11 C 3.671802 2.442237 1.343547 2.484839 3.773297 12 C 4.216203 3.777386 2.487016 1.345200 2.444201 13 S 5.296253 4.846162 3.768265 3.252608 3.951575 14 O 5.153664 5.046620 4.277381 3.601542 3.761428 15 O 5.431202 4.666150 3.549635 3.569913 4.592673 16 H 4.911906 4.211506 2.770648 2.141682 3.453477 17 H 4.873887 4.658922 3.486191 2.137082 2.703923 18 H 4.042288 2.704294 2.137827 3.486180 4.657808 19 H 4.598028 3.454680 2.144010 2.772267 4.211512 6 7 8 9 10 6 C 0.000000 7 H 2.184333 0.000000 8 H 3.441717 2.495213 0.000000 9 H 2.130160 4.306098 5.013254 0.000000 10 H 1.089363 2.458787 4.306210 2.492633 0.000000 11 C 4.209577 4.571225 2.641586 4.649415 5.294744 12 C 3.674693 5.301330 4.652558 2.644356 4.573952 13 S 4.885333 6.259623 5.546941 4.084202 5.652279 14 O 4.536438 6.009608 5.842512 3.728453 5.080458 15 O 5.386425 6.367611 5.125235 4.990621 6.288793 16 H 4.597123 5.993148 4.911377 3.724789 5.558684 17 H 4.043008 5.930561 5.606021 2.446600 4.765366 18 H 4.870240 4.764849 2.444995 5.605480 5.927110 19 H 4.909421 5.559106 3.723785 4.912537 5.990330 11 12 13 14 15 11 C 0.000000 12 C 2.945306 0.000000 13 S 3.852788 2.945132 0.000000 14 O 4.714206 3.591077 1.407217 0.000000 15 O 3.169462 3.359297 1.408729 2.629676 0.000000 16 H 2.709582 1.080500 3.074744 4.067371 3.121946 17 H 4.024097 1.079613 3.235664 3.673078 3.974962 18 H 1.080617 4.024757 4.665734 5.514341 3.771077 19 H 1.082220 2.710609 3.508957 4.617473 2.722998 16 17 18 19 16 H 0.000000 17 H 1.801869 0.000000 18 H 3.729332 5.103918 0.000000 19 H 2.113482 3.731374 1.800826 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5115697 0.6676325 0.5774028 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9383106417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 -0.000072 -0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129783346734E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.30D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146781 -0.000031719 0.000138275 2 6 -0.000155224 0.000017108 0.000140847 3 6 -0.000086027 0.000059236 -0.000030313 4 6 -0.000038146 0.000027725 -0.000042707 5 6 0.000004456 0.000014026 -0.000098060 6 6 -0.000032126 0.000023024 -0.000002742 7 1 -0.000000572 -0.000009539 0.000032071 8 1 -0.000008969 -0.000020989 0.000029393 9 1 0.000000163 0.000024378 -0.000023322 10 1 0.000000653 0.000006460 -0.000002920 11 6 -0.000050513 -0.000010399 -0.000144633 12 6 -0.000060951 0.000062338 -0.000013775 13 16 0.000278181 -0.000117810 0.000000996 14 8 0.000091719 0.000055690 -0.000077651 15 8 0.000248438 -0.000104960 0.000142984 16 1 -0.000012126 0.000002913 -0.000000108 17 1 -0.000002470 0.000007365 -0.000002060 18 1 -0.000004187 -0.000002442 -0.000008133 19 1 -0.000025520 -0.000002405 -0.000038143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278181 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 = 0.058091078 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 9.29751 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.004750 0.121040 -0.667861 2 6 0 -2.309234 1.215379 -0.303684 3 6 0 -1.059495 1.125238 0.470454 4 6 0 -0.662127 -0.221387 0.960787 5 6 0 -1.446424 -1.368993 0.473479 6 6 0 -2.546437 -1.210196 -0.287467 7 1 0 -3.920541 0.186760 -1.252777 8 1 0 -2.635956 2.217910 -0.580953 9 1 0 -1.092167 -2.358233 0.763734 10 1 0 -3.127764 -2.059730 -0.643883 11 6 0 -0.316816 2.223888 0.685793 12 6 0 0.362518 -0.412924 1.810933 13 16 0 2.279991 -0.402971 -0.433333 14 8 0 1.882099 -1.452938 -1.281435 15 8 0 2.376074 1.001718 -0.477145 16 1 0 0.948002 0.391192 2.232933 17 1 0 0.648429 -1.384924 2.183733 18 1 0 -0.592062 3.206598 0.330534 19 1 0 0.631613 2.218020 1.207161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346828 0.000000 3 C 2.467427 1.472842 0.000000 4 C 2.873610 2.525103 1.487187 0.000000 5 C 2.439515 2.833267 2.524066 1.472953 0.000000 6 C 1.458403 2.437200 2.870487 2.467085 1.346953 7 H 1.088631 2.134279 3.469273 3.960267 3.394345 8 H 2.130828 1.090272 2.187378 3.496160 3.923351 9 H 3.442998 3.923180 3.495948 2.188579 1.090111 10 H 2.184368 3.392944 3.957715 3.468983 2.133664 11 C 3.671422 2.442516 1.343494 2.484800 3.772252 12 C 4.215215 3.776405 2.486955 1.345114 2.444406 13 S 5.315832 4.867941 3.782118 3.260767 3.954956 14 O 5.170606 5.063910 4.285916 3.607958 3.763752 15 O 5.455752 4.693384 3.565997 3.576912 4.597330 16 H 4.910381 4.209905 2.770415 2.141524 3.453579 17 H 4.872908 4.657960 3.486150 2.137048 2.704373 18 H 4.042095 2.704786 2.137787 3.486146 4.656866 19 H 4.597409 3.454927 2.144004 2.772214 4.209892 6 7 8 9 10 6 C 0.000000 7 H 2.184370 0.000000 8 H 3.441810 2.495411 0.000000 9 H 2.130238 4.306159 5.013238 0.000000 10 H 1.089349 2.458854 4.306279 2.492819 0.000000 11 C 4.208489 4.571081 2.642554 4.647911 5.293284 12 C 3.674363 5.300051 4.651156 2.645177 4.573857 13 S 4.895640 6.282186 5.572911 4.077679 5.659770 14 O 4.545198 6.029930 5.863328 3.721361 5.086590 15 O 5.399968 6.396337 5.158522 4.985754 6.300198 16 H 4.596517 5.991217 4.909136 3.725611 5.558324 17 H 4.042837 5.929189 5.604560 2.448143 4.765545 18 H 4.869249 4.764984 2.446593 5.604027 5.925664 19 H 4.907808 5.558724 3.724830 4.910208 5.988191 11 12 13 14 15 11 C 0.000000 12 C 2.946220 0.000000 13 S 3.859564 2.951869 0.000000 14 O 4.714261 3.599096 1.407134 0.000000 15 O 3.177700 3.360197 1.408652 2.629873 0.000000 16 H 2.711491 1.080499 3.084455 4.077270 3.123564 17 H 4.024804 1.079587 3.236551 3.678853 3.970024 18 H 1.080597 4.025388 4.675592 5.516448 3.784663 19 H 1.082301 2.712715 3.503992 4.607902 2.712825 16 17 18 19 16 H 0.000000 17 H 1.801874 0.000000 18 H 3.730608 5.104434 0.000000 19 H 2.118871 3.732986 1.800872 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158754 0.6642296 0.5742977 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7664611448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000439 0.000133 -0.000154 Rot= 1.000000 0.000041 -0.000078 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130188929625E-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 -0.000143966 -0.000030356 0.000140099 2 6 -0.000141232 0.000018016 0.000140741 3 6 -0.000073835 0.000062797 -0.000036462 4 6 -0.000034478 0.000023433 -0.000045526 5 6 -0.000002478 0.000011898 -0.000098588 6 6 -0.000034648 0.000024839 0.000002681 7 1 0.000001778 -0.000009413 0.000033589 8 1 -0.000006696 -0.000020968 0.000029371 9 1 -0.000001242 0.000024294 -0.000023266 10 1 -0.000000420 0.000006197 -0.000002348 11 6 -0.000038668 -0.000026368 -0.000157392 12 6 -0.000056655 0.000053730 -0.000018121 13 16 0.000264011 -0.000105143 0.000010863 14 8 0.000092360 0.000061138 -0.000071659 15 8 0.000220711 -0.000095059 0.000149586 16 1 -0.000011217 0.000002313 -0.000000673 17 1 -0.000002449 0.000006289 -0.000002251 18 1 -0.000002620 -0.000003102 -0.000009503 19 1 -0.000028256 -0.000004534 -0.000041142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264011 RMS 0.000075616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064799753 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 9.56307 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.016762 0.121068 -0.657318 2 6 0 -2.322247 1.216292 -0.293885 3 6 0 -1.064958 1.126665 0.468081 4 6 0 -0.664562 -0.219533 0.957161 5 6 0 -1.445267 -1.368304 0.466752 6 6 0 -2.550016 -1.210282 -0.287458 7 1 0 -3.937883 0.186053 -1.233879 8 1 0 -2.654962 2.218951 -0.563326 9 1 0 -1.084676 -2.357423 0.749433 10 1 0 -3.129186 -2.060416 -0.645906 11 6 0 -0.318273 2.224515 0.673041 12 6 0 0.358420 -0.409236 1.809583 13 16 0 2.287757 -0.406253 -0.432503 14 8 0 1.887195 -1.450416 -1.286367 15 8 0 2.388606 0.998275 -0.468013 16 1 0 0.940664 0.396087 2.233760 17 1 0 0.646233 -1.380824 2.181918 18 1 0 -0.595941 3.206996 0.319096 19 1 0 0.636157 2.218043 1.183529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.467243 1.472889 0.000000 4 C 2.873221 2.524803 1.487201 0.000000 5 C 2.439541 2.833338 2.523789 1.472982 0.000000 6 C 1.458472 2.437249 2.870114 2.466900 1.346950 7 H 1.088627 2.134306 3.469167 3.959771 3.394305 8 H 2.130927 1.090240 2.187465 3.495680 3.923369 9 H 3.443084 3.923205 3.495486 2.188658 1.090087 10 H 2.184408 3.392917 3.957208 3.468869 2.133685 11 C 3.670993 2.442821 1.343437 2.484756 3.771077 12 C 4.214105 3.775301 2.486890 1.345029 2.444646 13 S 5.335404 4.889172 3.794942 3.268366 3.958493 14 O 5.187876 5.080920 4.293558 3.613855 3.766360 15 O 5.479356 4.719109 3.580484 3.582738 4.601420 16 H 4.908685 4.208125 2.770178 2.141365 3.453702 17 H 4.871804 4.656875 3.486103 2.137010 2.704870 18 H 4.041870 2.705324 2.137744 3.486106 4.655806 19 H 4.596720 3.455200 2.144006 2.772163 4.208085 6 7 8 9 10 6 C 0.000000 7 H 2.184408 0.000000 8 H 3.441912 2.495637 0.000000 9 H 2.130328 4.306227 5.013216 0.000000 10 H 1.089335 2.458927 4.306355 2.493032 0.000000 11 C 4.207263 4.570914 2.643625 4.646221 5.291644 12 C 3.673997 5.298608 4.649574 2.646107 4.573754 13 S 4.906276 6.304889 5.598150 4.071528 5.667898 14 O 4.554593 6.050811 5.883726 3.714722 5.093758 15 O 5.412976 6.424229 5.190060 4.980620 6.311360 16 H 4.595847 5.989061 4.906633 3.726533 5.557928 17 H 4.042637 5.927638 5.602913 2.449858 4.765735 18 H 4.868127 4.765124 2.448361 5.602394 5.924035 19 H 4.906007 5.558298 3.725985 4.907606 5.985804 11 12 13 14 15 11 C 0.000000 12 C 2.947250 0.000000 13 S 3.864526 2.957922 0.000000 14 O 4.712588 3.606399 1.407057 0.000000 15 O 3.183216 3.360087 1.408591 2.630058 0.000000 16 H 2.713653 1.080499 3.093116 4.086170 3.123899 17 H 4.025600 1.079562 3.237219 3.684267 3.964607 18 H 1.080576 4.026101 4.683608 5.516789 3.795459 19 H 1.082393 2.715083 3.496608 4.595984 2.699353 16 17 18 19 16 H 0.000000 17 H 1.801885 0.000000 18 H 3.732064 5.105017 0.000000 19 H 2.124908 3.734799 1.800926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5207193 0.6609692 0.5713328 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6131644685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\endo\IRC_TS_endo_xs3015_ex1_2.chk" B after Tr= -0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 -0.000083 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130582484149E-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 -0.000141431 -0.000028381 0.000141832 2 6 -0.000128370 0.000018756 0.000140438 3 6 -0.000062530 0.000066493 -0.000042077 4 6 -0.000031377 0.000019738 -0.000048296 5 6 -0.000009386 0.000009971 -0.000098877 6 6 -0.000037113 0.000026064 0.000008114 7 1 0.000003942 -0.000009148 0.000034896 8 1 -0.000004722 -0.000020597 0.000029163 9 1 -0.000002488 0.000023842 -0.000023067 10 1 -0.000001401 0.000005841 -0.000001750 11 6 -0.000029094 -0.000041460 -0.000168861 12 6 -0.000052445 0.000045818 -0.000022477 13 16 0.000252026 -0.000093558 0.000019782 14 8 0.000093314 0.000066059 -0.000066540 15 8 0.000195945 -0.000086333 0.000155763 16 1 -0.000010260 0.000001877 -0.000001205 17 1 -0.000002420 0.000005298 -0.000002457 18 1 -0.000001323 -0.000003756 -0.000010757 19 1 -0.000030867 -0.000006525 -0.000043626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252026 RMS 0.000073391 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 33 Maximum DWI gradient std dev = 0.070719581 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 9.82864 # 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 -9.82864 2 -0.00761 -9.56307 3 -0.00757 -9.29751 4 -0.00753 -9.03195 5 -0.00748 -8.76639 6 -0.00744 -8.50083 7 -0.00739 -8.23524 8 -0.00733 -7.96965 9 -0.00727 -7.70404 10 -0.00721 -7.43841 11 -0.00714 -7.17277 12 -0.00706 -6.90713 13 -0.00698 -6.64147 14 -0.00689 -6.37582 15 -0.00679 -6.11015 16 -0.00667 -5.84449 17 -0.00655 -5.57883 18 -0.00642 -5.31316 19 -0.00627 -5.04750 20 -0.00611 -4.78183 21 -0.00594 -4.51617 22 -0.00574 -4.25051 23 -0.00553 -3.98484 24 -0.00529 -3.71918 25 -0.00503 -3.45351 26 -0.00474 -3.18785 27 -0.00442 -2.92218 28 -0.00407 -2.65652 29 -0.00369 -2.39085 30 -0.00327 -2.12519 31 -0.00282 -1.85953 32 -0.00235 -1.59386 33 -0.00185 -1.32820 34 -0.00135 -1.06254 35 -0.00087 -0.79689 36 -0.00045 -0.53125 37 -0.00013 -0.26564 38 0.00000 0.00000 39 -0.00017 0.26563 40 -0.00079 0.53120 41 -0.00205 0.79682 42 -0.00413 1.06246 43 -0.00717 1.32811 44 -0.01121 1.59378 45 -0.01615 1.85945 46 -0.02179 2.12513 47 -0.02785 2.39081 48 -0.03405 2.65648 49 -0.04008 2.92214 50 -0.04565 3.18775 51 -0.05048 3.45323 52 -0.05439 3.71835 53 -0.05738 3.98283 54 -0.05960 4.24709 55 -0.06129 4.51153 56 -0.06260 4.77601 57 -0.06368 5.04087 58 -0.06460 5.30611 59 -0.06541 5.57151 60 -0.06612 5.83698 61 -0.06675 6.10248 62 -0.06732 6.36799 63 -0.06782 6.63351 64 -0.06828 6.89906 65 -0.06869 7.16463 66 -0.06906 7.43023 67 -0.06940 7.69585 68 -0.06971 7.96149 69 -0.06999 8.22714 70 -0.07024 8.49280 71 -0.07046 8.75847 72 -0.07067 9.02415 73 -0.07085 9.28984 74 -0.07101 9.55552 75 -0.07115 9.82121 76 -0.07127 10.08690 77 -0.07138 10.35259 78 -0.07147 10.61827 79 -0.07155 10.88395 80 -0.07161 11.14962 81 -0.07167 11.41529 82 -0.07172 11.68096 83 -0.07176 11.94663 84 -0.07180 12.21231 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.016762 0.121068 -0.657318 2 6 0 -2.322247 1.216292 -0.293885 3 6 0 -1.064958 1.126665 0.468081 4 6 0 -0.664562 -0.219533 0.957161 5 6 0 -1.445267 -1.368304 0.466752 6 6 0 -2.550016 -1.210282 -0.287458 7 1 0 -3.937883 0.186053 -1.233879 8 1 0 -2.654962 2.218951 -0.563326 9 1 0 -1.084676 -2.357423 0.749433 10 1 0 -3.129186 -2.060416 -0.645906 11 6 0 -0.318273 2.224515 0.673041 12 6 0 0.358420 -0.409236 1.809583 13 16 0 2.287757 -0.406253 -0.432503 14 8 0 1.887195 -1.450416 -1.286367 15 8 0 2.388606 0.998275 -0.468013 16 1 0 0.940664 0.396087 2.233760 17 1 0 0.646233 -1.380824 2.181918 18 1 0 -0.595941 3.206996 0.319096 19 1 0 0.636157 2.218043 1.183529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.467243 1.472889 0.000000 4 C 2.873221 2.524803 1.487201 0.000000 5 C 2.439541 2.833338 2.523789 1.472982 0.000000 6 C 1.458472 2.437249 2.870114 2.466900 1.346950 7 H 1.088627 2.134306 3.469167 3.959771 3.394305 8 H 2.130927 1.090240 2.187465 3.495680 3.923369 9 H 3.443084 3.923205 3.495486 2.188658 1.090087 10 H 2.184408 3.392917 3.957208 3.468869 2.133685 11 C 3.670993 2.442821 1.343437 2.484756 3.771077 12 C 4.214105 3.775301 2.486890 1.345029 2.444646 13 S 5.335404 4.889172 3.794942 3.268366 3.958493 14 O 5.187876 5.080920 4.293558 3.613855 3.766360 15 O 5.479356 4.719109 3.580484 3.582738 4.601420 16 H 4.908685 4.208125 2.770178 2.141365 3.453702 17 H 4.871804 4.656875 3.486103 2.137010 2.704870 18 H 4.041870 2.705324 2.137744 3.486106 4.655806 19 H 4.596720 3.455200 2.144006 2.772163 4.208085 6 7 8 9 10 6 C 0.000000 7 H 2.184408 0.000000 8 H 3.441912 2.495637 0.000000 9 H 2.130328 4.306227 5.013216 0.000000 10 H 1.089335 2.458927 4.306355 2.493032 0.000000 11 C 4.207263 4.570914 2.643625 4.646221 5.291644 12 C 3.673997 5.298608 4.649574 2.646107 4.573754 13 S 4.906276 6.304889 5.598150 4.071528 5.667898 14 O 4.554593 6.050811 5.883726 3.714722 5.093758 15 O 5.412976 6.424229 5.190060 4.980620 6.311360 16 H 4.595847 5.989061 4.906633 3.726533 5.557928 17 H 4.042637 5.927638 5.602913 2.449858 4.765735 18 H 4.868127 4.765124 2.448361 5.602394 5.924035 19 H 4.906007 5.558298 3.725985 4.907606 5.985804 11 12 13 14 15 11 C 0.000000 12 C 2.947250 0.000000 13 S 3.864526 2.957922 0.000000 14 O 4.712588 3.606399 1.407057 0.000000 15 O 3.183216 3.360087 1.408591 2.630058 0.000000 16 H 2.713653 1.080499 3.093116 4.086170 3.123899 17 H 4.025600 1.079562 3.237219 3.684267 3.964607 18 H 1.080576 4.026101 4.683608 5.516789 3.795459 19 H 1.082393 2.715083 3.496608 4.595984 2.699353 16 17 18 19 16 H 0.000000 17 H 1.801885 0.000000 18 H 3.732064 5.105017 0.000000 19 H 2.124908 3.734799 1.800926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5207193 0.6609692 0.5713328 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18658 -1.11843 -1.09018 -1.01278 -0.99031 Alpha occ. eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60558 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54125 -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 -0.39697 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03972 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19573 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22045 0.22288 0.22487 Alpha virt. eigenvalues -- 0.22668 0.22791 0.23884 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155993 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148144 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.984100 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.901478 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.194934 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.110233 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850885 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849569 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843949 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853629 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.317290 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.428347 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.855091 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.571778 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 0.834479 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.839111 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843924 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.834799 Mulliken charges: 1 1 C -0.155993 2 C -0.148144 3 C 0.015900 4 C 0.098522 5 C -0.194934 6 C -0.110233 7 H 0.149115 8 H 0.150431 9 H 0.156051 10 H 0.146371 11 C -0.317290 12 C -0.428347 13 S 1.144909 14 O -0.571778 15 O -0.582266 16 H 0.165521 17 H 0.160889 18 H 0.156076 19 H 0.165201 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006878 2 C 0.002287 3 C 0.015900 4 C 0.098522 5 C -0.038884 6 C 0.036138 11 C 0.003987 12 C -0.101937 13 S 1.144909 14 O -0.571778 15 O -0.582266 APT charges: 1 1 C -0.155993 2 C -0.148144 3 C 0.015900 4 C 0.098522 5 C -0.194934 6 C -0.110233 7 H 0.149115 8 H 0.150431 9 H 0.156051 10 H 0.146371 11 C -0.317290 12 C -0.428347 13 S 1.144909 14 O -0.571778 15 O -0.582266 16 H 0.165521 17 H 0.160889 18 H 0.156076 19 H 0.165201 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006878 2 C 0.002287 3 C 0.015900 4 C 0.098522 5 C -0.038884 6 C 0.036138 11 C 0.003987 12 C -0.101937 13 S 1.144909 14 O -0.571778 15 O -0.582266 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1278 Y= 0.2631 Z= 1.4872 Tot= 1.5156 N-N= 3.286131644685D+02 E-N=-5.858665942231D+02 KE=-3.419245654988D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.540 17.855 120.058 34.985 10.021 44.914 This type of calculation cannot be archived. GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM Job cpu time: 0 days 0 hours 6 minutes 7.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 20:17:13 2018.