Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5828. 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 22-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 D iels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.2168 -1.28286 1.58562 C -0.27024 0.09734 1.45665 C 0.90408 -1.39146 -0.53603 C 0.39497 -2.05571 0.57737 H -0.74686 -1.78391 2.39618 H 0.33148 -3.13804 0.60055 H 1.19632 -1.94089 -1.43301 H -0.82113 0.69896 2.18028 S -1.61991 0.12261 -0.43755 O -1.88381 1.51072 -0.63215 O -0.79449 -0.81535 -1.21492 C 1.41973 -0.00365 -0.38999 C 0.77584 0.80064 0.68221 C 2.40528 0.44665 -1.17832 H 2.82479 1.44035 -1.09866 H 2.86129 -0.14424 -1.95976 C 1.11612 2.06848 0.95806 H 1.87899 2.61375 0.42305 H 0.64616 2.6528 1.73536 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216801 -1.282864 1.585618 2 6 0 -0.270238 0.097343 1.456652 3 6 0 0.904077 -1.391455 -0.536034 4 6 0 0.394974 -2.055711 0.577371 5 1 0 -0.746856 -1.783913 2.396182 6 1 0 0.331480 -3.138041 0.600546 7 1 0 1.196316 -1.940885 -1.433007 8 1 0 -0.821132 0.698955 2.180283 9 16 0 -1.619905 0.122607 -0.437550 10 8 0 -1.883814 1.510717 -0.632154 11 8 0 -0.794490 -0.815352 -1.214919 12 6 0 1.419733 -0.003653 -0.389988 13 6 0 0.775835 0.800644 0.682207 14 6 0 2.405281 0.446652 -1.178322 15 1 0 2.824790 1.440353 -1.098664 16 1 0 2.861290 -0.144241 -1.959761 17 6 0 1.116118 2.068477 0.958063 18 1 0 1.878993 2.613752 0.423051 19 1 0 0.646160 2.652796 1.735357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387249 0.000000 3 C 2.401992 2.750697 0.000000 4 C 1.410008 2.418943 1.392872 0.000000 5 H 1.090423 2.156155 3.387845 2.164653 0.000000 6 H 2.170866 3.400396 2.161075 1.084438 2.494149 7 H 3.397350 3.828222 1.091713 2.167246 4.296888 8 H 2.155562 1.090442 3.837257 3.411221 2.493344 9 S 2.835006 2.325992 2.944922 3.136060 3.525205 10 O 3.937199 2.994055 4.025441 4.401731 4.617151 11 O 2.897464 2.871436 1.917788 2.483066 3.739041 12 C 2.866643 2.505251 1.487691 2.489349 3.952996 13 C 2.478403 1.479414 2.511146 2.883541 3.454885 14 C 4.184006 3.771406 2.458614 3.658635 5.261983 15 H 4.885955 4.232318 3.467683 4.575540 5.946974 16 H 4.831234 4.640766 2.722724 4.021625 5.889099 17 C 3.660872 2.460883 3.774707 4.204034 4.514396 18 H 4.574662 3.466964 4.232256 4.902042 5.488878 19 H 4.031940 2.729066 4.645611 4.855313 4.696975 6 7 8 9 10 6 H 0.000000 7 H 2.513257 0.000000 8 H 4.306579 4.908637 0.000000 9 S 3.939210 3.630432 2.797010 0.000000 10 O 5.295095 4.694904 3.114170 1.426313 0.000000 11 O 3.155726 2.297324 3.717692 1.471523 2.633788 12 C 3.462635 2.211486 3.481584 3.042631 3.642167 13 C 3.964513 3.488111 2.192003 2.730048 3.050489 14 C 4.507222 2.688270 4.664078 4.105590 4.452737 15 H 5.483211 3.767822 4.959225 4.682824 4.732181 16 H 4.681661 2.505502 5.604567 4.740194 5.197830 17 C 5.277434 4.668900 2.668773 3.635927 3.440854 18 H 5.958978 4.965452 3.747664 4.380494 4.060648 19 H 5.909367 5.607415 2.483626 4.032175 3.648318 11 12 13 14 15 11 O 0.000000 12 C 2.498429 0.000000 13 C 2.945582 1.486977 0.000000 14 C 3.439844 1.339981 2.498394 0.000000 15 H 4.266252 2.135781 2.789076 1.081561 0.000000 16 H 3.790766 2.135893 3.495987 1.080623 1.803818 17 C 4.085186 2.490612 1.341376 2.975970 2.746675 18 H 4.646419 2.778986 2.138102 2.745487 2.141731 19 H 4.775736 3.488872 2.134574 4.055996 3.774668 16 17 18 19 16 H 0.000000 17 C 4.056531 0.000000 18 H 3.774815 1.079602 0.000000 19 H 5.136547 1.080035 1.800985 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2954891 1.1016499 0.9364615 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5558250636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.953540248008E-02 A.U. after 22 cycles NFock= 21 Conv=0.32D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.45D-04 Max=4.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=1.13D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.30D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.40D-06 Max=9.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=3.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.70D-07 Max=6.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.72D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=2.81D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74856 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60121 -0.58671 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005644 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345833 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877225 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.339809 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863395 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833274 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856825 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832234 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.830036 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.612421 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.610827 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.021849 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 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 C 3.930425 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.319878 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838873 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843402 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.358020 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841048 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838984 Mulliken charges: 1 1 C -0.005644 2 C -0.345833 3 C 0.122775 4 C -0.339809 5 H 0.136605 6 H 0.166726 7 H 0.143175 8 H 0.167766 9 S 1.169964 10 O -0.612421 11 O -0.610827 12 C -0.021849 13 C 0.069575 14 C -0.319878 15 H 0.161127 16 H 0.156598 17 C -0.358020 18 H 0.158952 19 H 0.161016 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130962 2 C -0.178067 3 C 0.265951 4 C -0.173083 9 S 1.169964 10 O -0.612421 11 O -0.610827 12 C -0.021849 13 C 0.069575 14 C -0.002154 17 C -0.038051 APT charges: 1 1 C -0.005644 2 C -0.345833 3 C 0.122775 4 C -0.339809 5 H 0.136605 6 H 0.166726 7 H 0.143175 8 H 0.167766 9 S 1.169964 10 O -0.612421 11 O -0.610827 12 C -0.021849 13 C 0.069575 14 C -0.319878 15 H 0.161127 16 H 0.156598 17 C -0.358020 18 H 0.158952 19 H 0.161016 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.130962 2 C -0.178067 3 C 0.265951 4 C -0.173083 9 S 1.169964 10 O -0.612421 11 O -0.610827 12 C -0.021849 13 C 0.069575 14 C -0.002154 17 C -0.038051 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6161 Y= -1.0778 Z= 1.4842 Tot= 1.9350 N-N= 3.495558250636D+02 E-N=-6.274453700814D+02 KE=-3.453932230553D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.762 -17.929 123.287 -17.778 5.505 75.221 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000631 -0.000016034 -0.000004149 2 6 -0.000001556 0.000017252 -0.000003328 3 6 0.000000531 0.000006921 -0.000009706 4 6 -0.000013058 -0.000002588 0.000008803 5 1 0.000000748 -0.000000110 0.000000235 6 1 0.000000993 -0.000000562 0.000001043 7 1 0.000002782 0.000000186 -0.000000373 8 1 0.000000737 0.000000413 0.000001692 9 16 -0.000009514 0.000006193 0.000009965 10 8 0.000002629 0.000000448 0.000003410 11 8 0.000013167 -0.000015228 -0.000006882 12 6 -0.000000459 0.000002463 0.000000120 13 6 0.000001290 0.000000157 -0.000001048 14 6 0.000001272 -0.000000221 0.000000385 15 1 -0.000000067 0.000000166 -0.000000289 16 1 -0.000000083 -0.000000007 -0.000000015 17 6 0.000000344 0.000000520 -0.000000069 18 1 -0.000000322 -0.000000073 0.000000070 19 1 -0.000000064 0.000000104 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017252 RMS 0.000005475 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 0.3052 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167809 -1.284085 1.599705 2 6 0 -0.235170 0.102462 1.458066 3 6 0 0.928098 -1.379156 -0.532332 4 6 0 0.439092 -2.052255 0.597535 5 1 0 -0.687401 -1.778230 2.421363 6 1 0 0.394208 -3.135224 0.621062 7 1 0 1.228047 -1.934291 -1.423986 8 1 0 -0.778897 0.700493 2.190008 9 16 0 -1.568329 0.124062 -0.414222 10 8 0 -1.833576 1.512655 -0.615863 11 8 0 -0.727366 -0.819886 -1.190954 12 6 0 1.466549 0.000682 -0.374483 13 6 0 0.823202 0.803989 0.698656 14 6 0 2.454116 0.447995 -1.161235 15 1 0 2.878671 1.439518 -1.077269 16 1 0 2.907472 -0.142109 -1.944833 17 6 0 1.164652 2.071051 0.975655 18 1 0 1.929568 2.615502 0.443060 19 1 0 0.693319 2.655571 1.751868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395389 0.000000 3 C 2.399089 2.740450 0.000000 4 C 1.400985 2.416184 1.403135 0.000000 5 H 1.090540 2.160893 3.390193 2.161117 0.000000 6 H 2.168023 3.402838 2.167748 1.084155 2.500479 7 H 3.393212 3.820417 1.092333 2.173226 4.298837 8 H 2.158804 1.090421 3.827519 3.405449 2.491177 9 S 2.828468 2.298530 2.916464 3.128857 3.526370 10 O 3.937674 2.974008 3.999549 4.398402 4.622595 11 O 2.883810 2.847857 1.867385 2.465370 3.737493 12 C 2.866909 2.502886 1.489563 2.492997 3.952313 13 C 2.480735 1.479525 2.508477 2.883729 3.452173 14 C 4.182987 3.769932 2.462262 3.661263 5.259298 15 H 4.885206 4.232215 3.470823 4.577006 5.942322 16 H 4.829618 4.638505 2.728253 4.025567 5.887586 17 C 3.663581 2.463242 3.772786 4.203696 4.509671 18 H 4.576418 3.468674 4.232213 4.902381 5.483347 19 H 4.035540 2.732540 4.642382 4.853940 4.691823 6 7 8 9 10 6 H 0.000000 7 H 2.513911 0.000000 8 H 4.307028 4.902127 0.000000 9 S 3.942881 3.616097 2.781634 0.000000 10 O 5.300546 4.680602 3.105618 1.428008 0.000000 11 O 3.146763 2.262706 3.707440 1.483769 2.644841 12 C 3.460481 2.214149 3.479709 3.037645 3.638015 13 C 3.963264 3.488221 2.191246 2.724008 3.047726 14 C 4.501030 2.692131 4.663363 4.104025 4.451430 15 H 5.475869 3.771917 4.959743 4.684641 4.735347 16 H 4.675366 2.510710 5.603231 4.737764 5.194414 17 C 5.274905 4.669588 2.670292 3.632039 3.440073 18 H 5.954819 4.967757 3.748982 4.379211 4.061876 19 H 5.907749 5.607032 2.486306 4.026852 3.646587 11 12 13 14 15 11 O 0.000000 12 C 2.480568 0.000000 13 C 2.934597 1.486884 0.000000 14 C 3.424943 1.339536 2.499161 0.000000 15 H 4.256916 2.135005 2.789759 1.081857 0.000000 16 H 3.773560 2.136035 3.496758 1.080639 1.804173 17 C 4.078167 2.490069 1.341179 2.977134 2.747943 18 H 4.640172 2.778498 2.137979 2.747180 2.143627 19 H 4.770466 3.488221 2.134123 4.057088 3.776051 16 17 18 19 16 H 0.000000 17 C 4.057678 0.000000 18 H 3.776605 1.079436 0.000000 19 H 5.137614 1.079965 1.800804 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2978519 1.1073691 0.9394823 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8887488317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.090633 0.004562 0.031537 Rot= 1.000000 0.000007 -0.000038 -0.000015 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) = 0.907777862784E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=6.11D-03 Max=9.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=4.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.28D-05 Max=2.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.11D-06 Max=9.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=3.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.91D-07 Max=6.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.83D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.09D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=6.88D-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 0.000258438 -0.001376733 -0.000542156 2 6 -0.002870291 0.001056811 -0.003509199 3 6 -0.005358346 0.002580391 -0.003273011 4 6 -0.001058349 0.000013108 0.001275324 5 1 0.000280081 0.000108168 0.000123568 6 1 0.000318309 0.000080650 0.000072983 7 1 -0.000167962 0.000032347 -0.000100510 8 1 -0.000058597 -0.000025216 -0.000090862 9 16 0.001619215 -0.000036331 0.004318065 10 8 0.000644117 -0.000026559 -0.000076289 11 8 0.006079042 -0.002676993 0.001566589 12 6 -0.000019810 0.000351805 -0.000212181 13 6 -0.000019218 0.000191037 0.000053095 14 6 0.000152066 -0.000216181 0.000117493 15 1 0.000086000 -0.000064629 0.000067210 16 1 -0.000028377 -0.000001931 -0.000019811 17 6 0.000116854 0.000010876 0.000181638 18 1 0.000038135 -0.000007134 0.000047956 19 1 -0.000011309 0.000006511 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.006079042 RMS 0.001576427 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 = 0.000006235 at pt 44 Maximum DWI gradient std dev = 0.035589771 at pt 38 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 0.30508 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166742 -1.288675 1.597330 2 6 0 -0.247628 0.105697 1.442794 3 6 0 0.904324 -1.368679 -0.545564 4 6 0 0.434982 -2.051586 0.601978 5 1 0 -0.674877 -1.774499 2.430846 6 1 0 0.410539 -3.134797 0.625165 7 1 0 1.216761 -1.931442 -1.429225 8 1 0 -0.782261 0.699395 2.184942 9 16 0 -1.565481 0.123618 -0.407379 10 8 0 -1.831536 1.512836 -0.616139 11 8 0 -0.707850 -0.828122 -1.185498 12 6 0 1.466332 0.002346 -0.375103 13 6 0 0.823346 0.804701 0.698922 14 6 0 2.454969 0.447208 -1.160922 15 1 0 2.883406 1.437062 -1.073670 16 1 0 2.906102 -0.142157 -1.946376 17 6 0 1.165248 2.071287 0.976367 18 1 0 1.931461 2.615269 0.445481 19 1 0 0.692656 2.655984 1.751596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405240 0.000000 3 C 2.396993 2.730265 0.000000 4 C 1.390982 2.413876 1.415449 0.000000 5 H 1.090401 2.166547 3.393756 2.157156 0.000000 6 H 2.164838 3.406245 2.175685 1.083736 2.507792 7 H 3.389287 3.813511 1.093242 2.179770 4.301520 8 H 2.162539 1.090455 3.818005 3.399316 2.488403 9 S 2.823101 2.271606 2.888942 3.122846 3.528675 10 O 3.939474 2.954320 3.974046 4.396137 4.629099 11 O 2.872114 2.826967 1.816817 2.449082 3.738270 12 C 2.867779 2.500617 1.491515 2.497399 3.951620 13 C 2.483875 1.479505 2.505770 2.884198 3.449131 14 C 4.182656 3.768289 2.465889 3.664988 5.256683 15 H 4.885416 4.231844 3.473880 4.579655 5.937772 16 H 4.828533 4.636154 2.733815 4.030690 5.886257 17 C 3.667306 2.465221 3.770639 4.203752 4.504624 18 H 4.579300 3.470016 4.231905 4.903414 5.477658 19 H 4.040135 2.735590 4.638928 4.852754 4.686225 6 7 8 9 10 6 H 0.000000 7 H 2.513678 0.000000 8 H 4.307749 4.896897 0.000000 9 S 3.948174 3.606704 2.768588 0.000000 10 O 5.307376 4.670790 3.099794 1.429788 0.000000 11 O 3.138479 2.231781 3.701177 1.498936 2.658369 12 C 3.457875 2.216528 3.477912 3.034409 3.635328 13 C 3.961754 3.488591 2.190278 2.719241 3.046185 14 C 4.494504 2.695018 4.662410 4.103238 4.450447 15 H 5.468365 3.775042 4.959821 4.686329 4.737695 16 H 4.668678 2.514530 5.601787 4.736476 5.191700 17 C 5.272214 4.670264 2.671242 3.628367 3.439281 18 H 5.950525 4.969698 3.749745 4.377705 4.062332 19 H 5.906063 5.606852 2.488254 4.021595 3.644791 11 12 13 14 15 11 O 0.000000 12 C 2.464444 0.000000 13 C 2.926041 1.486854 0.000000 14 C 3.410352 1.338962 2.499803 0.000000 15 H 4.247433 2.134129 2.790307 1.082119 0.000000 16 H 3.756346 2.136053 3.497430 1.080653 1.804456 17 C 4.072926 2.489505 1.340937 2.978089 2.748993 18 H 4.634976 2.777961 2.137828 2.748650 2.145272 19 H 4.767277 3.487580 2.133647 4.057980 3.777206 16 17 18 19 16 H 0.000000 17 C 4.058612 0.000000 18 H 3.778135 1.079277 0.000000 19 H 5.138476 1.079905 1.800620 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2995784 1.1124468 0.9420066 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1662979505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000200 0.000031 0.000090 Rot= 1.000000 0.000020 -0.000043 -0.000032 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) = 0.754589057016E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.52D-04 Max=4.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.85D-05 Max=1.19D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.76D-06 Max=8.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.46D-06 Max=2.52D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.22D-07 Max=5.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.73D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.23D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=7.02D-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 0.000407406 -0.002485943 -0.000962236 2 6 -0.006402183 0.001872148 -0.007843518 3 6 -0.012126401 0.005481225 -0.006915300 4 6 -0.002054725 0.000091853 0.002279828 5 1 0.000599323 0.000213665 0.000353357 6 1 0.000725945 0.000102043 0.000169581 7 1 -0.000438486 0.000118160 -0.000187799 8 1 -0.000146781 -0.000057498 -0.000227180 9 16 0.003607458 -0.000315880 0.009632084 10 8 0.001401436 0.000118809 -0.000191558 11 8 0.013470667 -0.005891877 0.003343780 12 6 -0.000029091 0.000800110 -0.000347090 13 6 0.000120015 0.000390532 0.000136712 14 6 0.000399406 -0.000409619 0.000201770 15 1 0.000197325 -0.000120160 0.000147418 16 1 -0.000064890 0.000000543 -0.000057839 17 6 0.000277024 0.000078735 0.000378544 18 1 0.000087909 -0.000009445 0.000098315 19 1 -0.000031355 0.000022598 -0.000008869 ------------------------------------------------------------------- Cartesian Forces: Max 0.013470667 RMS 0.003469022 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 = 0.000004256 at pt 70 Maximum DWI gradient std dev = 0.011255762 at pt 67 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 = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 0.61013 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165853 -1.293349 1.595311 2 6 0 -0.260038 0.109102 1.427523 3 6 0 0.880711 -1.358122 -0.558805 4 6 0 0.430998 -2.051156 0.606423 5 1 0 -0.661801 -1.770400 2.440740 6 1 0 0.427556 -3.134212 0.629230 7 1 0 1.206990 -1.928856 -1.433650 8 1 0 -0.785550 0.698333 2.179914 9 16 0 -1.562922 0.123354 -0.400312 10 8 0 -1.829529 1.513183 -0.616436 11 8 0 -0.688271 -0.836775 -1.180905 12 6 0 1.466328 0.003900 -0.375623 13 6 0 0.823696 0.805382 0.699233 14 6 0 2.455800 0.446465 -1.160590 15 1 0 2.887950 1.434681 -1.070342 16 1 0 2.904708 -0.142176 -1.947869 17 6 0 1.165814 2.071510 0.977076 18 1 0 1.933302 2.615054 0.447772 19 1 0 0.691933 2.656468 1.751268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415589 0.000000 3 C 2.395769 2.720212 0.000000 4 C 1.381449 2.412146 1.428389 0.000000 5 H 1.090087 2.172682 3.398027 2.153544 0.000000 6 H 2.161996 3.410153 2.184324 1.083302 2.515602 7 H 3.385732 3.806804 1.094326 2.186097 4.304461 8 H 2.166237 1.090618 3.808676 3.393457 2.485556 9 S 2.818042 2.244703 2.862033 3.117327 3.531274 10 O 3.941607 2.934709 3.948812 4.394301 4.635928 11 O 2.861601 2.807484 1.766498 2.433521 3.740143 12 C 2.869050 2.498548 1.493856 2.501914 3.950818 13 C 2.487335 1.479761 2.503330 2.884897 3.445896 14 C 4.182704 3.766686 2.469734 3.668824 5.253904 15 H 4.886059 4.231586 3.477129 4.582490 5.933040 16 H 4.827802 4.633792 2.739450 4.035821 5.884809 17 C 3.671216 2.467185 3.768632 4.204011 4.499195 18 H 4.582457 3.471376 4.231698 4.904651 5.471625 19 H 4.044895 2.738638 4.635624 4.851853 4.680291 6 7 8 9 10 6 H 0.000000 7 H 2.513140 0.000000 8 H 4.308672 4.891849 0.000000 9 S 3.953947 3.598857 2.755444 0.000000 10 O 5.314546 4.662180 3.094098 1.431577 0.000000 11 O 3.130475 2.201939 3.696096 1.515318 2.672714 12 C 3.454927 2.218608 3.476199 3.031705 3.632988 13 C 3.960080 3.488863 2.189417 2.714794 3.044925 14 C 4.487592 2.697451 4.661411 4.102750 4.449499 15 H 5.460482 3.777698 4.959937 4.688154 4.739916 16 H 4.661544 2.517715 5.600272 4.735521 5.189020 17 C 5.269304 4.670784 2.672126 3.624708 3.438472 18 H 5.945945 4.971357 3.750506 4.376231 4.062703 19 H 5.904308 5.606620 2.490178 4.016259 3.642924 11 12 13 14 15 11 O 0.000000 12 C 2.448982 0.000000 13 C 2.918501 1.486831 0.000000 14 C 3.395925 1.338318 2.500306 0.000000 15 H 4.238054 2.133256 2.790799 1.082344 0.000000 16 H 3.739011 2.135938 3.497946 1.080659 1.804664 17 C 4.068493 2.488998 1.340642 2.979001 2.750131 18 H 4.630374 2.777440 2.137609 2.750019 2.146928 19 H 4.765014 3.487044 2.133228 4.058850 3.778457 16 17 18 19 16 H 0.000000 17 C 4.059490 0.000000 18 H 3.779555 1.079186 0.000000 19 H 5.139300 1.079868 1.800505 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3010764 1.1172182 0.9443204 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4238073937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000226 0.000034 0.000099 Rot= 1.000000 0.000025 -0.000044 -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) = 0.483694950361E-02 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.78D-05 Max=1.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.78D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.93D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.21D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.99D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.22D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.88D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.20D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000442823 -0.003513514 -0.001215034 2 6 -0.009980834 0.002685884 -0.012257025 3 6 -0.018855479 0.008384595 -0.010465836 4 6 -0.002948863 0.000104861 0.003177403 5 1 0.000947214 0.000337840 0.000618276 6 1 0.001179004 0.000127424 0.000264750 7 1 -0.000614516 0.000180809 -0.000244713 8 1 -0.000238528 -0.000079870 -0.000360133 9 16 0.005237525 -0.000411199 0.015458239 10 8 0.002180835 0.000393006 -0.000340588 11 8 0.020865453 -0.009392846 0.004427625 12 6 0.000053377 0.001202619 -0.000428510 13 6 0.000357357 0.000575046 0.000216110 14 6 0.000662102 -0.000590356 0.000299557 15 1 0.000304055 -0.000178548 0.000218310 16 1 -0.000103010 0.000003360 -0.000094347 17 6 0.000429070 0.000143373 0.000595848 18 1 0.000137480 -0.000014038 0.000150619 19 1 -0.000055065 0.000041555 -0.000020550 ------------------------------------------------------------------- Cartesian Forces: Max 0.020865453 RMS 0.005375997 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 = 0.000004335 at pt 26 Maximum DWI gradient std dev = 0.006970010 at pt 25 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 0.91521 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165234 -1.297748 1.593689 2 6 0 -0.272585 0.112463 1.412096 3 6 0 0.857167 -1.347627 -0.571856 4 6 0 0.427288 -2.050872 0.610508 5 1 0 -0.648000 -1.765783 2.451106 6 1 0 0.445461 -3.133346 0.633248 7 1 0 1.198390 -1.926344 -1.437359 8 1 0 -0.789239 0.697365 2.174464 9 16 0 -1.560526 0.123165 -0.392907 10 8 0 -1.827453 1.513625 -0.616783 11 8 0 -0.668728 -0.845677 -1.177095 12 6 0 1.466424 0.005386 -0.376101 13 6 0 0.824194 0.806071 0.699492 14 6 0 2.456652 0.445723 -1.160214 15 1 0 2.892566 1.432200 -1.067099 16 1 0 2.903191 -0.142185 -1.949375 17 6 0 1.166358 2.071709 0.977843 18 1 0 1.935292 2.614763 0.450149 19 1 0 0.691080 2.657066 1.750863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425902 0.000000 3 C 2.395282 2.710031 0.000000 4 C 1.372925 2.410888 1.441296 0.000000 5 H 1.089625 2.179056 3.402746 2.150656 0.000000 6 H 2.159818 3.414304 2.193302 1.082866 2.523983 7 H 3.382581 3.799986 1.095647 2.191772 4.307563 8 H 2.169598 1.090984 3.799331 3.388023 2.482655 9 S 2.812899 2.217418 2.835575 3.112022 3.534012 10 O 3.943727 2.914999 3.923769 4.392691 4.643013 11 O 2.852214 2.789063 1.716573 2.418526 3.743109 12 C 2.870634 2.496652 1.496716 2.506272 3.949801 13 C 2.490905 1.480480 2.501165 2.885753 3.442374 14 C 4.183057 3.765180 2.473989 3.672433 5.250834 15 H 4.886977 4.231583 3.480740 4.585166 5.927939 16 H 4.827407 4.631402 2.745335 4.040567 5.883133 17 C 3.675003 2.469368 3.766832 4.204383 4.493189 18 H 4.585590 3.472977 4.231712 4.905909 5.465017 19 H 4.049510 2.741974 4.632513 4.851255 4.673871 6 7 8 9 10 6 H 0.000000 7 H 2.512205 0.000000 8 H 4.309777 4.886694 0.000000 9 S 3.960031 3.592072 2.741529 0.000000 10 O 5.321941 4.654294 3.087917 1.433440 0.000000 11 O 3.122850 2.172949 3.691673 1.532615 2.687545 12 C 3.451492 2.220291 3.474512 3.029287 3.630749 13 C 3.958135 3.488874 2.188727 2.710458 3.043755 14 C 4.480082 2.699395 4.660387 4.102502 4.448515 15 H 5.451946 3.779833 4.960181 4.690216 4.742151 16 H 4.653754 2.520263 5.598654 4.734740 5.186183 17 C 5.266027 4.671044 2.673029 3.621005 3.437615 18 H 5.940866 4.972661 3.751366 4.374877 4.063140 19 H 5.902395 5.606226 2.492231 4.010753 3.640909 11 12 13 14 15 11 O 0.000000 12 C 2.434086 0.000000 13 C 2.911815 1.486761 0.000000 14 C 3.381716 1.337640 2.500656 0.000000 15 H 4.228905 2.132406 2.791244 1.082510 0.000000 16 H 3.721548 2.135712 3.498273 1.080652 1.804775 17 C 4.064781 2.488553 1.340297 2.979929 2.751464 18 H 4.626391 2.776936 2.137307 2.751331 2.148690 19 H 4.763531 3.486624 2.132905 4.059760 3.779914 16 17 18 19 16 H 0.000000 17 C 4.060360 0.000000 18 H 3.780914 1.079180 0.000000 19 H 5.140137 1.079857 1.800475 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3024737 1.1217678 0.9464936 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6703998120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000252 0.000041 0.000106 Rot= 1.000000 0.000031 -0.000043 -0.000043 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) = 0.106492973953E-02 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.38D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=6.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.17D-04 Max=4.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.39D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.14D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.49D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.12D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000296285 -0.004065911 -0.001210337 2 6 -0.013071807 0.003279465 -0.016026890 3 6 -0.024148205 0.010624958 -0.013143564 4 6 -0.003471224 0.000081756 0.003601547 5 1 0.001271796 0.000472582 0.000858879 6 1 0.001598264 0.000174709 0.000336300 7 1 -0.000707346 0.000232710 -0.000264745 8 1 -0.000358045 -0.000087693 -0.000516409 9 16 0.006465568 -0.000464307 0.020974944 10 8 0.002959811 0.000604102 -0.000535242 11 8 0.026660947 -0.012287523 0.004637049 12 6 0.000100090 0.001497421 -0.000509557 13 6 0.000573146 0.000742928 0.000191191 14 6 0.000910752 -0.000775752 0.000423943 15 1 0.000409506 -0.000239665 0.000282531 16 1 -0.000144616 0.000003150 -0.000128097 17 6 0.000544622 0.000173573 0.000851302 18 1 0.000194295 -0.000028914 0.000212843 19 1 -0.000083840 0.000062411 -0.000035688 ------------------------------------------------------------------- Cartesian Forces: Max 0.026660947 RMS 0.006930587 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 = 0.000008485 at pt 27 Maximum DWI gradient std dev = 0.005789132 at pt 25 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 1.22030 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.164923 -1.301640 1.592440 2 6 0 -0.285474 0.115666 1.396304 3 6 0 0.833783 -1.337318 -0.584567 4 6 0 0.423940 -2.050639 0.614034 5 1 0 -0.633301 -1.760469 2.461985 6 1 0 0.464442 -3.132041 0.637207 7 1 0 1.190686 -1.923773 -1.440476 8 1 0 -0.793797 0.696562 2.168105 9 16 0 -1.558182 0.122981 -0.385009 10 8 0 -1.825200 1.514073 -0.617220 11 8 0 -0.649380 -0.854667 -1.174086 12 6 0 1.466512 0.006830 -0.376593 13 6 0 0.824757 0.806794 0.699617 14 6 0 2.457565 0.444928 -1.159769 15 1 0 2.897521 1.429445 -1.063742 16 1 0 2.901462 -0.142217 -1.950959 17 6 0 1.166890 2.071869 0.978733 18 1 0 1.937629 2.614290 0.452863 19 1 0 0.690029 2.657795 1.750360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435883 0.000000 3 C 2.395422 2.699583 0.000000 4 C 1.365663 2.409998 1.453768 0.000000 5 H 1.089041 2.185530 3.407766 2.148692 0.000000 6 H 2.158457 3.418508 2.202311 1.082408 2.532995 7 H 3.379838 3.792846 1.097219 2.196590 4.310777 8 H 2.172484 1.091563 3.789840 3.383065 2.479743 9 S 2.807316 2.189272 2.809590 3.106689 3.536688 10 O 3.945549 2.894923 3.898934 4.391103 4.650242 11 O 2.843968 2.771440 1.667411 2.404108 3.747232 12 C 2.872414 2.494888 1.500111 2.510274 3.948428 13 C 2.494412 1.481770 2.499285 2.886676 3.438417 14 C 4.183611 3.763800 2.478695 3.675576 5.247316 15 H 4.888015 4.231939 3.484767 4.587430 5.922247 16 H 4.827282 4.628956 2.751470 4.044672 5.881101 17 C 3.678441 2.471935 3.765292 4.204765 4.486373 18 H 4.588450 3.474967 4.232015 4.907015 5.457543 19 H 4.053765 2.745794 4.629631 4.850917 4.666763 6 7 8 9 10 6 H 0.000000 7 H 2.510798 0.000000 8 H 4.311034 4.881207 0.000000 9 S 3.966245 3.586012 2.726109 0.000000 10 O 5.329392 4.646730 3.080609 1.435395 0.000000 11 O 3.115737 2.144713 3.687466 1.550599 2.702513 12 C 3.447382 2.221521 3.472782 3.026935 3.628367 13 C 3.955773 3.488538 2.188224 2.705995 3.042462 14 C 4.471729 2.700837 4.659337 4.102454 4.447415 15 H 5.442449 3.781439 4.960623 4.692634 4.744538 16 H 4.645073 2.522159 5.596889 4.734020 5.182999 17 C 5.262200 4.671006 2.674018 3.617178 3.436685 18 H 5.935030 4.973598 3.752389 4.373711 4.063795 19 H 5.900186 5.605610 2.494531 4.004939 3.638669 11 12 13 14 15 11 O 0.000000 12 C 2.419746 0.000000 13 C 2.905907 1.486614 0.000000 14 C 3.367827 1.336967 2.500866 0.000000 15 H 4.220171 2.131618 2.791681 1.082615 0.000000 16 H 3.703996 2.135398 3.498411 1.080631 1.804796 17 C 4.061783 2.488186 1.339917 2.980935 2.753089 18 H 4.623120 2.776472 2.136918 2.752644 2.150661 19 H 4.762750 3.486327 2.132702 4.060766 3.781672 16 17 18 19 16 H 0.000000 17 C 4.061282 0.000000 18 H 3.782283 1.079258 0.000000 19 H 5.141038 1.079868 1.800527 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3038909 1.1261621 0.9485833 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9131974131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000276 0.000051 0.000110 Rot= 1.000000 0.000036 -0.000041 -0.000047 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) = -0.346087942575E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=4.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.63D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.93D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.87D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.07D-07 Max=5.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.14D-07 Max=9.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=3.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003765 -0.003950742 -0.001030022 2 6 -0.015328087 0.003495143 -0.018727130 3 6 -0.026971071 0.011733289 -0.014403280 4 6 -0.003516951 0.000122253 0.003436365 5 1 0.001530513 0.000607319 0.001032266 6 1 0.001923339 0.000244665 0.000376194 7 1 -0.000720438 0.000269991 -0.000253829 8 1 -0.000509336 -0.000076559 -0.000694448 9 16 0.007303540 -0.000614624 0.025564644 10 8 0.003719346 0.000631271 -0.000776413 11 8 0.029651648 -0.013900128 0.003924747 12 6 0.000038756 0.001659322 -0.000607625 13 6 0.000661945 0.000881745 0.000025058 14 6 0.001131865 -0.000973405 0.000568827 15 1 0.000510482 -0.000302773 0.000341494 16 1 -0.000186901 -0.000001428 -0.000157189 17 6 0.000614536 0.000149793 0.001143573 18 1 0.000260155 -0.000057205 0.000289737 19 1 -0.000117107 0.000082073 -0.000052971 ------------------------------------------------------------------- Cartesian Forces: Max 0.029651648 RMS 0.007880275 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 = 0.000010610 at pt 28 Maximum DWI gradient std dev = 0.004918495 at pt 25 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.52539 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.164924 -1.304878 1.591472 2 6 0 -0.298966 0.118663 1.379842 3 6 0 0.810847 -1.327333 -0.596797 4 6 0 0.420995 -2.050340 0.616936 5 1 0 -0.617465 -1.754217 2.473423 6 1 0 0.484754 -3.130109 0.641153 7 1 0 1.183772 -1.921104 -1.443105 8 1 0 -0.799682 0.696007 2.160347 9 16 0 -1.555800 0.122740 -0.376398 10 8 0 -1.822630 1.514434 -0.617791 11 8 0 -0.630509 -0.863566 -1.172011 12 6 0 1.466498 0.008252 -0.377144 13 6 0 0.825280 0.807574 0.699534 14 6 0 2.458584 0.444015 -1.159224 15 1 0 2.903089 1.426236 -1.060066 16 1 0 2.899442 -0.142315 -1.952679 17 6 0 1.167422 2.071964 0.979820 18 1 0 1.940527 2.613512 0.456218 19 1 0 0.688691 2.658662 1.749733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445415 0.000000 3 C 2.396070 2.688808 0.000000 4 C 1.359682 2.409346 1.465562 0.000000 5 H 1.088364 2.192040 3.412998 2.147704 0.000000 6 H 2.157928 3.422630 2.211076 1.081920 2.542672 7 H 3.377480 3.785260 1.099034 2.200523 4.314105 8 H 2.174874 1.092351 3.780152 3.378549 2.476856 9 S 2.800918 2.159636 2.784296 3.101082 3.539056 10 O 3.946816 2.874068 3.874440 4.389308 4.657479 11 O 2.836964 2.754387 1.619709 2.390486 3.752681 12 C 2.874247 2.493202 1.503966 2.513778 3.946509 13 C 2.497701 1.483694 2.497701 2.887550 3.433798 14 C 4.184226 3.762551 2.483755 3.678087 5.243132 15 H 4.889002 4.232735 3.489160 4.589086 5.915668 16 H 4.827308 4.626405 2.757701 4.047985 5.878541 17 C 3.681348 2.475014 3.764052 4.205024 4.478429 18 H 4.590806 3.477453 4.232645 4.907782 5.448807 19 H 4.057505 2.750250 4.627016 4.850731 4.658676 6 7 8 9 10 6 H 0.000000 7 H 2.508875 0.000000 8 H 4.312411 4.875267 0.000000 9 S 3.972442 3.580561 2.708399 0.000000 10 O 5.336735 4.639237 3.071531 1.437457 0.000000 11 O 3.109436 2.117427 3.683137 1.569064 2.717204 12 C 3.442392 2.222301 3.470942 3.024466 3.625584 13 C 3.952811 3.487851 2.187905 2.701143 3.040794 14 C 4.462256 2.701763 4.658256 4.102598 4.446093 15 H 5.431645 3.782520 4.961331 4.695550 4.747189 16 H 4.635256 2.523347 5.594934 4.733297 5.179258 17 C 5.257593 4.670699 2.675145 3.613135 3.435639 18 H 5.928124 4.974219 3.753615 4.372813 4.064827 19 H 5.897491 5.604782 2.497173 3.998634 3.636092 11 12 13 14 15 11 O 0.000000 12 C 2.406100 0.000000 13 C 2.900812 1.486375 0.000000 14 C 3.354464 1.336328 2.500967 0.000000 15 H 4.212130 2.130928 2.792171 1.082670 0.000000 16 H 3.686489 2.135020 3.498381 1.080606 1.804750 17 C 4.059590 2.487911 1.339516 2.982084 2.755111 18 H 4.620761 2.776072 2.136443 2.754043 2.152967 19 H 4.762664 3.486153 2.132628 4.061922 3.783834 16 17 18 19 16 H 0.000000 17 C 4.062323 0.000000 18 H 3.783766 1.079409 0.000000 19 H 5.142057 1.079891 1.800642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3054515 1.1304514 0.9506334 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1572854416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000303 0.000063 0.000113 Rot= 1.000000 0.000041 -0.000037 -0.000051 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) = -0.832300061069E-02 A.U. after 16 cycles NFock= 15 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=1.35D-02 Max=8.45D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=4.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.72D-04 Max=4.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.55D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.01D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=7.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.21D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.79D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000340573 -0.003231426 -0.000828345 2 6 -0.016596957 0.003344272 -0.020210882 3 6 -0.026759395 0.011526128 -0.014094071 4 6 -0.003133628 0.000290318 0.002836399 5 1 0.001696200 0.000732597 0.001112615 6 1 0.002117537 0.000331297 0.000389101 7 1 -0.000655807 0.000282907 -0.000219560 8 1 -0.000677145 -0.000046960 -0.000876063 9 16 0.007712440 -0.000906718 0.028894516 10 8 0.004449344 0.000426388 -0.001052484 11 8 0.029252625 -0.013920576 0.002322108 12 6 -0.000131822 0.001690395 -0.000714330 13 6 0.000552327 0.000979423 -0.000267372 14 6 0.001319657 -0.001181948 0.000720497 15 1 0.000598954 -0.000363910 0.000393120 16 1 -0.000223477 -0.000011062 -0.000178337 17 6 0.000640542 0.000060594 0.001461027 18 1 0.000332246 -0.000097899 0.000381733 19 1 -0.000153069 0.000096180 -0.000069670 ------------------------------------------------------------------- Cartesian Forces: Max 0.029252625 RMS 0.008128562 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 = 0.000011148 at pt 19 Maximum DWI gradient std dev = 0.004633063 at pt 71 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 = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 1.83043 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165225 -1.307331 1.590639 2 6 0 -0.313391 0.121462 1.362292 3 6 0 0.788919 -1.317873 -0.608378 4 6 0 0.418494 -2.049835 0.619236 5 1 0 -0.600182 -1.746674 2.485465 6 1 0 0.506733 -3.127326 0.645236 7 1 0 1.177750 -1.918397 -1.445309 8 1 0 -0.807397 0.695804 2.150648 9 16 0 -1.553317 0.122375 -0.366759 10 8 0 -1.819548 1.514599 -0.618560 11 8 0 -0.612590 -0.872147 -1.171172 12 6 0 1.466308 0.009677 -0.377799 13 6 0 0.825628 0.808441 0.699150 14 6 0 2.459770 0.442905 -1.158539 15 1 0 2.909566 1.422370 -1.055852 16 1 0 2.897067 -0.142539 -1.954587 17 6 0 1.167968 2.071947 0.981209 18 1 0 1.944261 2.612265 0.460631 19 1 0 0.686942 2.659657 1.748956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454492 0.000000 3 C 2.397119 2.677744 0.000000 4 C 1.354867 2.408801 1.476489 0.000000 5 H 1.087622 2.198568 3.418382 2.147654 0.000000 6 H 2.158170 3.426572 2.219301 1.081410 2.553019 7 H 3.375494 3.777188 1.101032 2.203654 4.317582 8 H 2.176820 1.093351 3.770324 3.374399 2.474013 9 S 2.793254 2.127684 2.760211 3.094952 3.540762 10 O 3.947231 2.851861 3.850597 4.387044 4.664518 11 O 2.831452 2.737740 1.574686 2.378160 3.759780 12 C 2.875963 2.491534 1.508115 2.516661 3.943784 13 C 2.500607 1.486291 2.496435 2.888232 3.428187 14 C 4.184723 3.761427 2.488927 3.679816 5.237970 15 H 4.889736 4.234056 3.493752 4.589942 5.907799 16 H 4.827318 4.623680 2.763688 4.050390 5.875207 17 C 3.683522 2.478717 3.763156 4.204976 4.468893 18 H 4.592394 3.480529 4.233625 4.907983 5.438244 19 H 4.060573 2.755469 4.624735 4.850531 4.649182 6 7 8 9 10 6 H 0.000000 7 H 2.506422 0.000000 8 H 4.313876 4.868856 0.000000 9 S 3.978505 3.575856 2.687481 0.000000 10 O 5.343803 4.631713 3.059965 1.439642 0.000000 11 O 3.104522 2.091675 3.678438 1.587804 2.731058 12 C 3.436302 2.222681 3.468941 3.021748 3.622099 13 C 3.949033 3.486880 2.187763 2.695594 3.038416 14 C 4.451349 2.702140 4.657151 4.102990 4.444397 15 H 5.419136 3.783066 4.962394 4.699166 4.750184 16 H 4.624038 2.523705 5.592748 4.732578 5.174701 17 C 5.251909 4.670217 2.676458 3.608773 3.434407 18 H 5.919753 4.974640 3.755077 4.372320 4.066421 19 H 5.894052 5.603820 2.500225 3.991593 3.633013 11 12 13 14 15 11 O 0.000000 12 C 2.393506 0.000000 13 C 2.896713 1.486040 0.000000 14 C 3.341993 1.335742 2.501008 0.000000 15 H 4.205197 2.130363 2.792801 1.082687 0.000000 16 H 3.669299 2.134595 3.498219 1.080586 1.804666 17 C 4.058426 2.487744 1.339105 2.983463 2.757668 18 H 4.619675 2.775765 2.135887 2.755646 2.155780 19 H 4.763357 3.486100 2.132681 4.063303 3.786540 16 17 18 19 16 H 0.000000 17 C 4.063574 0.000000 18 H 3.785507 1.079618 0.000000 19 H 5.143266 1.079919 1.800799 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3072902 1.1346596 0.9526742 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4050130093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000337 0.000077 0.000117 Rot= 1.000000 0.000048 -0.000031 -0.000055 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) = -0.130873553280E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=4.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=1.02D-07 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.00D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.35D-09 Max=4.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000642966 -0.002089591 -0.000738854 2 6 -0.016824701 0.002939326 -0.020457041 3 6 -0.023466082 0.010056974 -0.012377574 4 6 -0.002420762 0.000591707 0.002055303 5 1 0.001750279 0.000838745 0.001086748 6 1 0.002160168 0.000422952 0.000387916 7 1 -0.000518391 0.000261661 -0.000170046 8 1 -0.000834204 -0.000002731 -0.001031472 9 16 0.007578696 -0.001327477 0.030785364 10 8 0.005142137 0.000002680 -0.001346989 11 8 0.025487247 -0.012356036 -0.000034186 12 6 -0.000359532 0.001609339 -0.000808777 13 6 0.000214035 0.001031896 -0.000652360 14 6 0.001474033 -0.001388398 0.000864986 15 1 0.000663272 -0.000416124 0.000430834 16 1 -0.000245636 -0.000026180 -0.000186517 17 6 0.000627034 -0.000101001 0.001789295 18 1 0.000404421 -0.000148052 0.000485873 19 1 -0.000189050 0.000100308 -0.000082505 ------------------------------------------------------------------- Cartesian Forces: Max 0.030785364 RMS 0.007717868 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= -0.0008658270 Current lowest Hessian eigenvalue = 0.0001212055 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010574 at pt 19 Maximum DWI gradient std dev = 0.005030245 at pt 36 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 = 0.30494 NET REACTION COORDINATE UP TO THIS POINT = 2.13538 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165813 -1.308803 1.589733 2 6 0 -0.329105 0.124107 1.343187 3 6 0 0.768980 -1.309285 -0.619055 4 6 0 0.416546 -2.048938 0.620996 5 1 0 -0.581171 -1.737351 2.498056 6 1 0 0.530701 -3.123418 0.649751 7 1 0 1.172962 -1.915829 -1.447104 8 1 0 -0.817513 0.696109 2.138414 9 16 0 -1.550730 0.121797 -0.355672 10 8 0 -1.815650 1.514419 -0.619627 11 8 0 -0.596424 -0.880051 -1.172098 12 6 0 1.465883 0.011128 -0.378603 13 6 0 0.825590 0.809436 0.698323 14 6 0 2.461221 0.441490 -1.157649 15 1 0 2.917284 1.417601 -1.050882 16 1 0 2.894314 -0.142997 -1.956690 17 6 0 1.168541 2.071735 0.983063 18 1 0 1.949223 2.610302 0.466721 19 1 0 0.684596 2.660746 1.748011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463106 0.000000 3 C 2.398454 2.666607 0.000000 4 C 1.351072 2.408253 1.486278 0.000000 5 H 1.086842 2.205059 3.423817 2.148460 0.000000 6 H 2.159057 3.430239 2.226595 1.080909 2.563917 7 H 3.373897 3.768723 1.103070 2.206110 4.321241 8 H 2.178402 1.094584 3.760612 3.370570 2.471220 9 S 2.783741 2.092486 2.738325 3.088066 3.541220 10 O 3.946367 2.827617 3.828004 4.383989 4.670962 11 O 2.827891 2.721479 1.534415 2.368036 3.768981 12 C 2.877325 2.489841 1.512277 2.518766 3.939896 13 C 2.502884 1.489579 2.495529 2.888529 3.421131 14 C 4.184846 3.760429 2.493787 3.680557 5.231412 15 H 4.889950 4.236004 3.498227 4.589745 5.898124 16 H 4.827070 4.620710 2.768852 4.051717 5.870751 17 C 3.684642 2.483121 3.762676 4.204347 4.457110 18 H 4.592812 3.484270 4.234979 4.907283 5.425063 19 H 4.062705 2.761523 4.622907 4.850066 4.637671 6 7 8 9 10 6 H 0.000000 7 H 2.503512 0.000000 8 H 4.315390 4.862114 0.000000 9 S 3.984301 3.572345 2.662313 0.000000 10 O 5.350347 4.624189 3.045110 1.441960 0.000000 11 O 3.101974 2.068621 3.673234 1.606534 2.743214 12 C 3.428915 2.222760 3.466766 3.018730 3.617517 13 C 3.944194 3.485771 2.187805 2.688987 3.034821 14 C 4.438713 2.701915 4.656066 4.103793 4.442102 15 H 5.404515 3.783042 4.963956 4.703783 4.753527 16 H 4.611195 2.523027 5.590316 4.731997 5.168996 17 C 5.244765 4.669733 2.677983 3.604013 3.432872 18 H 5.909421 4.975056 3.756796 4.372489 4.068831 19 H 5.889517 5.602884 2.503706 3.983520 3.629188 11 12 13 14 15 11 O 0.000000 12 C 2.382634 0.000000 13 C 2.893953 1.485611 0.000000 14 C 3.331047 1.335223 2.501060 0.000000 15 H 4.200005 2.129950 2.793701 1.082675 0.000000 16 H 3.652956 2.134134 3.497977 1.080584 1.804572 17 C 4.058678 2.487699 1.338690 2.985191 2.760964 18 H 4.620456 2.775590 2.135254 2.757620 2.159351 19 H 4.765007 3.486168 2.132856 4.065015 3.790001 16 17 18 19 16 H 0.000000 17 C 4.065154 0.000000 18 H 3.787714 1.079874 0.000000 19 H 5.144768 1.079945 1.800980 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3095646 1.1387614 0.9547213 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6548048470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000381 0.000091 0.000126 Rot= 1.000000 0.000057 -0.000022 -0.000059 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) = -0.173876209760E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-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=1.33D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=5.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.42D-06 Max=3.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.28D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=9.41D-08 Max=7.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.05D-09 Max=4.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000835468 -0.000731200 -0.000829766 2 6 -0.015970737 0.002427529 -0.019437578 3 6 -0.017743180 0.007629452 -0.009693100 4 6 -0.001476047 0.000985335 0.001318606 5 1 0.001676285 0.000912715 0.000950686 6 1 0.002040735 0.000503301 0.000387340 7 1 -0.000327872 0.000204622 -0.000113916 8 1 -0.000943059 0.000050161 -0.001120692 9 16 0.006728882 -0.001852488 0.031053632 10 8 0.005779334 -0.000579819 -0.001643731 11 8 0.019104308 -0.009519600 -0.002785877 12 6 -0.000566856 0.001436042 -0.000870871 13 6 -0.000336229 0.001044338 -0.001093704 14 6 0.001599657 -0.001565618 0.000989957 15 1 0.000689034 -0.000449521 0.000444020 16 1 -0.000242662 -0.000047104 -0.000174814 17 6 0.000577743 -0.000335136 0.002111770 18 1 0.000467196 -0.000203392 0.000595389 19 1 -0.000221063 0.000090385 -0.000087352 ------------------------------------------------------------------- Cartesian Forces: Max 0.031053632 RMS 0.006824766 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 = 0.000008960 at pt 33 Maximum DWI gradient std dev = 0.005889172 at pt 36 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 = 0.30470 NET REACTION COORDINATE UP TO THIS POINT = 2.44008 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166659 -1.308954 1.588468 2 6 0 -0.346217 0.126682 1.322354 3 6 0 0.752463 -1.302106 -0.628462 4 6 0 0.415405 -2.047403 0.622300 5 1 0 -0.560586 -1.725732 2.510766 6 1 0 0.556569 -3.118105 0.655175 7 1 0 1.169950 -1.913714 -1.448479 8 1 0 -0.830412 0.697150 2.123298 9 16 0 -1.548194 0.120860 -0.342756 10 8 0 -1.810511 1.513682 -0.621146 11 8 0 -0.583213 -0.886705 -1.175476 12 6 0 1.465184 0.012606 -0.379609 13 6 0 0.824845 0.810619 0.696823 14 6 0 2.463076 0.439640 -1.156466 15 1 0 2.926489 1.411717 -1.045024 16 1 0 2.891321 -0.143874 -1.958864 17 6 0 1.169147 2.071180 0.985620 18 1 0 1.955903 2.607276 0.475358 19 1 0 0.681414 2.661811 1.746939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471091 0.000000 3 C 2.399918 2.655977 0.000000 4 C 1.348179 2.407652 1.494484 0.000000 5 H 1.086056 2.211270 3.429039 2.149962 0.000000 6 H 2.160352 3.433481 2.232476 1.080467 2.574870 7 H 3.372729 3.760252 1.104892 2.208016 4.325010 8 H 2.179694 1.096079 3.751626 3.367140 2.468460 9 S 2.771757 2.053625 2.720200 3.080329 3.539472 10 O 3.943592 2.800914 3.807565 4.379748 4.676002 11 O 2.826871 2.705970 1.501937 2.361453 3.780590 12 C 2.877978 2.488145 1.516036 2.519821 3.934442 13 C 2.504136 1.493467 2.495040 2.888163 3.412167 14 C 4.184226 3.759604 2.497732 3.679993 5.223022 15 H 4.889263 4.238680 3.502107 4.588140 5.886164 16 H 4.826201 4.617493 2.772397 4.051665 5.864770 17 C 3.684170 2.488130 3.762705 4.202720 4.442363 18 H 4.591420 3.488625 4.236738 4.905177 5.408379 19 H 4.063412 2.768245 4.621712 4.848946 4.623476 6 7 8 9 10 6 H 0.000000 7 H 2.500431 0.000000 8 H 4.316859 4.855476 0.000000 9 S 3.989585 3.570773 2.632250 0.000000 10 O 5.355886 4.616781 3.026432 1.444391 0.000000 11 O 3.103149 2.050087 3.667644 1.624746 2.752345 12 C 3.420192 2.222691 3.464521 3.015548 3.611336 13 C 3.938093 3.484739 2.188054 2.681009 3.029264 14 C 4.424293 2.701060 4.655129 4.105367 4.438883 15 H 5.387624 3.782420 4.966204 4.709807 4.757020 16 H 4.596773 2.521100 5.587724 4.731932 5.161802 17 C 5.235755 4.669499 2.679646 3.598927 3.430869 18 H 5.896648 4.975763 3.758701 4.373816 4.072363 19 H 5.883448 5.602213 2.507420 3.974218 3.624323 11 12 13 14 15 11 O 0.000000 12 C 2.374467 0.000000 13 C 2.892929 1.485115 0.000000 14 C 3.322564 1.334786 2.501222 0.000000 15 H 4.197353 2.129719 2.795042 1.082638 0.000000 16 H 3.638390 2.133635 3.497721 1.080613 1.804496 17 C 4.060811 2.487814 1.338268 2.987425 2.765260 18 H 4.623879 2.775624 2.134553 2.760203 2.164015 19 H 4.767783 3.486373 2.133126 4.067201 3.794490 16 17 18 19 16 H 0.000000 17 C 4.067227 0.000000 18 H 3.790682 1.080162 0.000000 19 H 5.146702 1.079970 1.801170 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3124386 1.1426328 0.9567719 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.8995862529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000431 0.000105 0.000143 Rot= 1.000000 0.000067 -0.000006 -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) = -0.210103660878E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-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=1.32D-02 Max=8.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=4.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.02D-05 Max=4.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.03D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=8.36D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.64D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.77D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000875425 0.000613950 -0.001078946 2 6 -0.014013882 0.001963341 -0.017102218 3 6 -0.011218378 0.004890530 -0.006798254 4 6 -0.000420650 0.001404716 0.000765014 5 1 0.001465452 0.000933448 0.000719165 6 1 0.001769369 0.000551747 0.000394063 7 1 -0.000134537 0.000126966 -0.000064032 8 1 -0.000956986 0.000103717 -0.001095806 9 16 0.005003779 -0.002469818 0.029451492 10 8 0.006311284 -0.001216603 -0.001930329 11 8 0.011832615 -0.006101713 -0.005209393 12 6 -0.000684019 0.001186285 -0.000898147 13 6 -0.001001746 0.001029394 -0.001544315 14 6 0.001700727 -0.001676299 0.001086137 15 1 0.000662573 -0.000452422 0.000422215 16 1 -0.000203473 -0.000073576 -0.000136205 17 6 0.000499838 -0.000620737 0.002401847 18 1 0.000505660 -0.000256452 0.000696448 19 1 -0.000242200 0.000063526 -0.000078735 ------------------------------------------------------------------- Cartesian Forces: Max 0.029451492 RMS 0.005732601 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 = 0.000006610 at pt 33 Maximum DWI gradient std dev = 0.006679736 at pt 36 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 = 0.30432 NET REACTION COORDINATE UP TO THIS POINT = 2.74440 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167661 -1.307376 1.586529 2 6 0 -0.364053 0.129342 1.300619 3 6 0 0.740504 -1.296793 -0.636389 4 6 0 0.415458 -2.044940 0.623234 5 1 0 -0.539619 -1.711724 2.522501 6 1 0 0.583312 -3.111246 0.661991 7 1 0 1.168971 -1.912361 -1.449533 8 1 0 -0.845538 0.699184 2.106016 9 16 0 -1.546179 0.119342 -0.328072 10 8 0 -1.803659 1.512135 -0.623335 11 8 0 -0.574013 -0.891440 -1.181687 12 6 0 1.464220 0.014051 -0.380889 13 6 0 0.823028 0.812050 0.694364 14 6 0 2.465508 0.437248 -1.154886 15 1 0 2.937063 1.404735 -1.038403 16 1 0 2.888608 -0.145455 -1.960686 17 6 0 1.169778 2.070086 0.989162 18 1 0 1.964660 2.602851 0.487444 19 1 0 0.677234 2.662566 1.745969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477996 0.000000 3 C 2.401299 2.646868 0.000000 4 C 1.346092 2.407071 1.500676 0.000000 5 H 1.085308 2.216607 3.433580 2.151841 0.000000 6 H 2.161637 3.436096 2.236680 1.080132 2.584789 7 H 3.371982 3.752606 1.106215 2.209462 4.328579 8 H 2.180750 1.097821 3.744361 3.364368 2.465670 9 S 2.757088 2.012500 2.707290 3.071989 3.534365 10 O 3.938227 2.772396 3.789857 4.373922 4.678392 11 O 2.828629 2.692197 1.479736 2.359524 3.794082 12 C 2.877488 2.486633 1.518999 2.519446 3.927257 13 C 2.503875 1.497597 2.494982 2.886791 3.401225 14 C 4.182421 3.759086 2.500275 3.677726 5.212681 15 H 4.887242 4.242054 3.504960 4.584734 5.871940 16 H 4.824269 4.614264 2.773751 4.049834 5.857039 17 C 3.681419 2.493217 3.763319 4.199564 4.424394 18 H 4.587445 3.493194 4.238960 4.901063 5.387804 19 H 4.061983 2.774858 4.621272 4.846614 4.606316 6 7 8 9 10 6 H 0.000000 7 H 2.497770 0.000000 8 H 4.318124 4.849778 0.000000 9 S 3.993952 3.571769 2.598441 0.000000 10 O 5.359603 4.609371 3.004702 1.446841 0.000000 11 O 3.109033 2.037649 3.662349 1.641781 2.756984 12 C 3.410436 2.222664 3.462526 3.012703 3.603063 13 C 3.930746 3.484019 2.188519 2.671771 3.020916 14 C 4.408572 2.699719 4.654580 4.108323 4.434378 15 H 5.368945 3.781309 4.969230 4.717655 4.760069 16 H 4.581347 2.518012 5.585278 4.733168 5.153007 17 C 5.224671 4.669809 2.681088 3.594013 3.428233 18 H 5.881283 4.977162 3.760443 4.377085 4.077219 19 H 5.875434 5.602052 2.510644 3.963987 3.618275 11 12 13 14 15 11 O 0.000000 12 C 2.369723 0.000000 13 C 2.893643 1.484620 0.000000 14 C 3.317351 1.334446 2.501588 0.000000 15 H 4.197691 2.129694 2.796945 1.082573 0.000000 16 H 3.626718 2.133092 3.497531 1.080680 1.804451 17 C 4.064976 2.488175 1.337833 2.990321 2.770742 18 H 4.630435 2.776027 2.133801 2.763681 2.170083 19 H 4.771556 3.486760 2.133433 4.070002 3.800223 16 17 18 19 16 H 0.000000 17 C 4.069964 0.000000 18 H 3.794760 1.080461 0.000000 19 H 5.149217 1.079994 1.801365 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3159963 1.1460273 0.9588201 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1294515671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000472 0.000112 0.000173 Rot= 1.000000 0.000074 0.000017 -0.000055 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) = -0.239280345143E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.31D-06 Max=3.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.70D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=7.41D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000744768 0.001673990 -0.001345969 2 6 -0.011110487 0.001667794 -0.013562506 3 6 -0.006038659 0.002691690 -0.004548834 4 6 0.000540747 0.001780039 0.000410388 5 1 0.001143283 0.000874080 0.000447358 6 1 0.001402593 0.000551670 0.000393079 7 1 -0.000010358 0.000059134 -0.000039954 8 1 -0.000839102 0.000147936 -0.000926559 9 16 0.002451684 -0.003151828 0.025866161 10 8 0.006641022 -0.001777386 -0.002206540 11 8 0.005921089 -0.003032483 -0.006420929 12 6 -0.000695969 0.000896477 -0.000920357 13 6 -0.001566889 0.001001813 -0.001920536 14 6 0.001771785 -0.001695243 0.001150990 15 1 0.000583031 -0.000418280 0.000366833 16 1 -0.000124422 -0.000103515 -0.000070307 17 6 0.000416944 -0.000893038 0.002613468 18 1 0.000500295 -0.000293488 0.000764690 19 1 -0.000241820 0.000020640 -0.000050474 ------------------------------------------------------------------- Cartesian Forces: Max 0.025866161 RMS 0.004661067 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004265 at pt 33 Maximum DWI gradient std dev = 0.006757879 at pt 36 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 = 0.30411 NET REACTION COORDINATE UP TO THIS POINT = 3.04850 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168591 -1.303852 1.583772 2 6 0 -0.381143 0.132377 1.279920 3 6 0 0.732529 -1.293112 -0.643293 4 6 0 0.417000 -2.041233 0.623842 5 1 0 -0.520142 -1.696051 2.531960 6 1 0 0.609516 -3.102838 0.670262 7 1 0 1.169237 -1.911730 -1.450752 8 1 0 -0.860914 0.702428 2.088755 9 16 0 -1.545491 0.116936 -0.312282 10 8 0 -1.794656 1.509524 -0.626520 11 8 0 -0.568679 -0.893929 -1.190258 12 6 0 1.463004 0.015407 -0.382591 13 6 0 0.819974 0.813799 0.690705 14 6 0 2.468717 0.434230 -1.152781 15 1 0 2.948550 1.396914 -1.031294 16 1 0 2.887154 -0.148110 -1.961400 17 6 0 1.170458 2.068294 0.993971 18 1 0 1.975437 2.596964 0.503559 19 1 0 0.672178 2.662521 1.745670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483327 0.000000 3 C 2.402488 2.640271 0.000000 4 C 1.344661 2.406668 1.504950 0.000000 5 H 1.084652 2.220377 3.437117 2.153671 0.000000 6 H 2.162476 3.437980 2.239569 1.079918 2.592508 7 H 3.371592 3.746815 1.106974 2.210559 4.331571 8 H 2.181623 1.099705 3.739696 3.362545 2.462774 9 S 2.740349 1.972575 2.699478 3.063559 3.525333 10 O 3.929957 2.743914 3.773819 4.366086 4.677188 11 O 2.832552 2.681465 1.466854 2.361955 3.807974 12 C 2.875609 2.485659 1.521112 2.517300 3.918745 13 C 2.501854 1.501397 2.495250 2.884106 3.389024 14 C 4.179119 3.759102 2.501526 3.673397 5.200835 15 H 4.883571 4.245894 3.506783 4.579200 5.856196 16 H 4.820950 4.611571 2.773237 4.045868 5.847740 17 C 3.675906 2.497400 3.764500 4.194390 4.403843 18 H 4.580401 3.497198 4.241790 4.894493 5.363982 19 H 4.057736 2.779935 4.621452 4.842408 4.586614 6 7 8 9 10 6 H 0.000000 7 H 2.496142 0.000000 8 H 4.319066 4.845971 0.000000 9 S 3.997048 3.575100 2.564455 0.000000 10 O 5.360557 4.600977 2.982616 1.449182 0.000000 11 O 3.119128 2.030795 3.658645 1.657363 2.756339 12 C 3.400058 2.222864 3.461234 3.011028 3.592246 13 C 3.922341 3.483723 2.189139 2.662147 3.009220 14 C 4.392148 2.698326 4.654667 4.113511 4.428267 15 H 5.349219 3.780082 4.972829 4.727761 4.761777 16 H 4.565490 2.514430 5.583473 4.736895 5.142858 17 C 5.211530 4.670895 2.681532 3.590331 3.424926 18 H 5.863555 4.979720 3.761249 4.383272 4.083283 19 H 5.865134 5.602495 2.511980 3.953888 3.611365 11 12 13 14 15 11 O 0.000000 12 C 2.367901 0.000000 13 C 2.895292 1.484210 0.000000 14 C 3.315295 1.334190 2.502172 0.000000 15 H 4.200491 2.129841 2.799310 1.082478 0.000000 16 H 3.618520 2.132505 3.497450 1.080774 1.804429 17 C 4.070653 2.488945 1.337373 2.994024 2.777419 18 H 4.639814 2.777100 2.133024 2.768430 2.177807 19 H 4.775745 3.487422 2.133675 4.073555 3.807251 16 17 18 19 16 H 0.000000 17 C 4.073537 0.000000 18 H 3.800352 1.080734 0.000000 19 H 5.152487 1.080019 1.801560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3201775 1.1486697 0.9609062 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3414661861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000498 0.000110 0.000226 Rot= 1.000000 0.000071 0.000042 -0.000041 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) = -0.262071206839E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-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=1.30D-02 Max=9.09D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=5.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=4.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=3.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.40D-07 Max=2.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.63D-08 Max=4.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.30D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000454024 0.002225063 -0.001412592 2 6 -0.007729548 0.001535514 -0.009319618 3 6 -0.003160913 0.001472260 -0.003235865 4 6 0.001172228 0.002047230 0.000157209 5 1 0.000786868 0.000723699 0.000214201 6 1 0.001027983 0.000509354 0.000351743 7 1 0.000011628 0.000024772 -0.000052628 8 1 -0.000604335 0.000173414 -0.000645494 9 16 -0.000489298 -0.003777289 0.020672937 10 8 0.006642125 -0.002179752 -0.002488736 11 8 0.002375911 -0.000872428 -0.006122476 12 6 -0.000656626 0.000652930 -0.000976580 13 6 -0.001782315 0.000967892 -0.002098913 14 6 0.001801491 -0.001630332 0.001186850 15 1 0.000472819 -0.000355666 0.000298010 16 1 -0.000019120 -0.000132162 0.000010229 17 6 0.000376669 -0.001056058 0.002689519 18 1 0.000437480 -0.000296809 0.000770952 19 1 -0.000209024 -0.000031633 0.000001251 ------------------------------------------------------------------- Cartesian Forces: Max 0.020672937 RMS 0.003642138 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 = 0.000002932 at pt 28 Maximum DWI gradient std dev = 0.007040704 at pt 36 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 = 0.30415 NET REACTION COORDINATE UP TO THIS POINT = 3.35266 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169017 -1.298506 1.580442 2 6 0 -0.395864 0.136132 1.262551 3 6 0 0.726633 -1.290107 -0.650105 4 6 0 0.420044 -2.035919 0.623999 5 1 0 -0.503386 -1.680201 2.538495 6 1 0 0.634371 -3.092798 0.679205 7 1 0 1.169015 -1.911255 -1.453046 8 1 0 -0.873813 0.707032 2.074323 9 16 0 -1.547116 0.113258 -0.296329 10 8 0 -1.783069 1.505525 -0.631307 11 8 0 -0.566287 -0.894200 -1.200100 12 6 0 1.461454 0.016791 -0.385022 13 6 0 0.815913 0.815969 0.685783 14 6 0 2.473030 0.430454 -1.149943 15 1 0 2.960714 1.388440 -1.023688 16 1 0 2.888246 -0.152312 -1.960044 17 6 0 1.171363 2.065760 1.000365 18 1 0 1.987676 2.590050 0.523742 19 1 0 0.666880 2.660991 1.747156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486842 0.000000 3 C 2.403664 2.636742 0.000000 4 C 1.343709 2.406503 1.507837 0.000000 5 H 1.084140 2.222310 3.439809 2.155122 0.000000 6 H 2.162671 3.439137 2.241712 1.079805 2.597475 7 H 3.371623 3.743675 1.107357 2.211473 4.333902 8 H 2.182392 1.101515 3.737980 3.361738 2.459990 9 S 2.722958 1.938042 2.695278 3.055435 3.513131 10 O 3.919130 2.717769 3.756928 4.355608 4.672695 11 O 2.837729 2.674935 1.459753 2.367216 3.820844 12 C 2.872541 2.485633 1.522567 2.513220 3.909902 13 C 2.498301 1.504408 2.495620 2.879894 3.376975 14 C 4.174293 3.759961 2.502013 3.666690 5.188304 15 H 4.878154 4.249916 3.507890 4.571226 5.840008 16 H 4.816187 4.610173 2.771838 4.039464 5.837334 17 C 3.667614 2.499682 3.766122 4.186872 4.382106 18 H 4.570427 3.499831 4.245440 4.885397 5.338508 19 H 4.050201 2.781938 4.621861 4.835635 4.565270 6 7 8 9 10 6 H 0.000000 7 H 2.495673 0.000000 8 H 4.319685 4.844677 0.000000 9 S 3.998668 3.579666 2.534935 0.000000 10 O 5.357801 4.589600 2.963912 1.451306 0.000000 11 O 3.131645 2.027228 3.657918 1.671467 2.750048 12 C 3.389128 2.223411 3.460965 3.011422 3.578255 13 C 3.912986 3.483822 2.189768 2.653724 2.994147 14 C 4.374901 2.697392 4.655507 4.121995 4.420310 15 H 5.328528 3.779222 4.976503 4.740851 4.761423 16 H 4.548851 2.511311 5.582802 4.744566 5.131778 17 C 5.196366 4.672887 2.679976 3.589402 3.421241 18 H 5.843831 4.983938 3.760077 4.393378 4.090092 19 H 5.852150 5.603468 2.509727 3.945700 3.604780 11 12 13 14 15 11 O 0.000000 12 C 2.367697 0.000000 13 C 2.896845 1.483924 0.000000 14 C 3.315821 1.333982 2.502908 0.000000 15 H 4.204914 2.130046 2.801818 1.082365 0.000000 16 H 3.614099 2.131907 3.497503 1.080871 1.804420 17 C 4.077112 2.490326 1.336894 2.998731 2.785198 18 H 4.651275 2.779285 2.132287 2.775004 2.187512 19 H 4.779791 3.488456 2.133736 4.078070 3.815578 16 17 18 19 16 H 0.000000 17 C 4.078180 0.000000 18 H 3.807987 1.080933 0.000000 19 H 5.156788 1.080046 1.801743 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3248210 1.1502602 0.9630872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5372179303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000523 0.000097 0.000305 Rot= 1.000000 0.000051 0.000065 -0.000019 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) = -0.279206830795E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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=1.29D-02 Max=9.06D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=3.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.16D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.26D-08 Max=4.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.23D-08 Max=9.38D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.83D-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 -0.000033681 0.002207299 -0.001147007 2 6 -0.004543325 0.001418597 -0.005238997 3 6 -0.001937565 0.001050499 -0.002500385 4 6 0.001358091 0.002134503 -0.000093392 5 1 0.000488788 0.000508737 0.000069099 6 1 0.000700684 0.000441783 0.000253690 7 1 -0.000032724 0.000026610 -0.000086424 8 1 -0.000331581 0.000172417 -0.000347595 9 16 -0.003033446 -0.004100508 0.014798714 10 8 0.006190542 -0.002418420 -0.002779828 11 8 0.000501205 0.000393972 -0.004775754 12 6 -0.000613973 0.000555836 -0.001057446 13 6 -0.001558017 0.000924183 -0.001961817 14 6 0.001784849 -0.001496151 0.001192548 15 1 0.000365670 -0.000284949 0.000238755 16 1 0.000083171 -0.000152084 0.000084425 17 6 0.000426901 -0.001044792 0.002584106 18 1 0.000323381 -0.000255980 0.000693762 19 1 -0.000138969 -0.000081552 0.000073547 ------------------------------------------------------------------- Cartesian Forces: Max 0.014798714 RMS 0.002715088 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 = 0.000001965 at pt 33 Maximum DWI gradient std dev = 0.008022031 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 = 0.30384 NET REACTION COORDINATE UP TO THIS POINT = 3.65650 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168185 -1.291982 1.577326 2 6 0 -0.406753 0.140604 1.250542 3 6 0 0.721155 -1.286597 -0.657387 4 6 0 0.424173 -2.028855 0.623323 5 1 0 -0.489227 -1.666398 2.542398 6 1 0 0.656859 -3.081323 0.686792 7 1 0 1.166552 -1.909860 -1.457319 8 1 0 -0.881907 0.712752 2.065008 9 16 0 -1.551768 0.108118 -0.281461 10 8 0 -1.768984 1.499777 -0.638579 11 8 0 -0.566561 -0.892441 -1.209710 12 6 0 1.459418 0.018650 -0.388510 13 6 0 0.811567 0.818649 0.680064 14 6 0 2.478841 0.425860 -1.146127 15 1 0 2.973789 1.379361 -1.015206 16 1 0 2.893053 -0.158439 -1.955738 17 6 0 1.172923 2.062691 1.008498 18 1 0 2.000024 2.583301 0.546524 19 1 0 0.662978 2.657268 1.752139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488625 0.000000 3 C 2.405181 2.636147 0.000000 4 C 1.343127 2.406323 1.509756 0.000000 5 H 1.083798 2.222825 3.442078 2.156044 0.000000 6 H 2.162288 3.439462 2.243210 1.079750 2.599769 7 H 3.372294 3.743287 1.107577 2.212320 4.335737 8 H 2.183161 1.102942 3.738802 3.361652 2.458140 9 S 2.707336 1.912890 2.693089 3.047889 3.500297 10 O 3.907264 2.696628 3.736980 4.342070 4.667018 11 O 2.843573 2.673118 1.455551 2.373394 3.831880 12 C 2.869035 2.486756 1.523482 2.507552 3.902157 13 C 2.493944 1.506484 2.495798 2.874295 3.366870 14 C 4.168325 3.761921 2.502167 3.657628 5.176118 15 H 4.871272 4.253962 3.508522 4.560839 5.824575 16 H 4.810264 4.610680 2.770487 4.030556 5.826404 17 C 3.657317 2.499676 3.767890 4.177288 4.361387 18 H 4.558673 3.500712 4.249826 4.874545 5.314116 19 H 4.039550 2.780202 4.622041 4.826075 4.543806 6 7 8 9 10 6 H 0.000000 7 H 2.495862 0.000000 8 H 4.319986 4.845727 0.000000 9 S 3.998510 3.583872 2.514003 0.000000 10 O 5.350495 4.573109 2.952237 1.453077 0.000000 11 O 3.143991 2.024878 3.660583 1.683270 2.737648 12 C 3.377900 2.224247 3.461695 3.014416 3.560737 13 C 3.903045 3.484133 2.190237 2.648535 2.976911 14 C 4.356552 2.697134 4.657073 4.134540 4.410773 15 H 5.306850 3.778960 4.979807 4.757636 4.759226 16 H 4.530649 2.509323 5.583520 4.757172 5.120466 17 C 5.179835 4.675623 2.675981 3.592811 3.418267 18 H 5.823378 4.989846 3.756365 4.407643 4.096817 19 H 5.836645 5.604718 2.503138 3.941928 3.601355 11 12 13 14 15 11 O 0.000000 12 C 2.368343 0.000000 13 C 2.897984 1.483765 0.000000 14 C 3.319102 1.333802 2.503809 0.000000 15 H 4.211055 2.130164 2.804200 1.082255 0.000000 16 H 3.614449 2.131402 3.497819 1.080947 1.804425 17 C 4.084000 2.492351 1.336446 3.004505 2.793821 18 H 4.663957 2.782800 2.131727 2.783682 2.199248 19 H 4.783800 3.489842 2.133528 4.083685 3.825060 16 17 18 19 16 H 0.000000 17 C 4.083989 0.000000 18 H 3.817847 1.080995 0.000000 19 H 5.162344 1.080077 1.801852 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3296237 1.1504104 0.9652804 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7075997035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000563 0.000070 0.000399 Rot= 1.000000 0.000011 0.000078 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) = -0.291738996174E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-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=1.28D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=6.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=3.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=3.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.98D-08 Max=4.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=8.83D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.69D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000434562 0.001769712 -0.000665673 2 6 -0.002222664 0.001173711 -0.002295989 3 6 -0.001457041 0.001041715 -0.001957787 4 6 0.001174818 0.001972979 -0.000344407 5 1 0.000309372 0.000295949 0.000016546 6 1 0.000440896 0.000348726 0.000124032 7 1 -0.000082782 0.000052274 -0.000113182 8 1 -0.000123793 0.000140127 -0.000135871 9 16 -0.004316006 -0.003854111 0.009577944 10 8 0.005240452 -0.002497782 -0.003020229 11 8 -0.000629271 0.000912226 -0.003089046 12 6 -0.000558335 0.000629576 -0.001085098 13 6 -0.001062351 0.000865993 -0.001506426 14 6 0.001703840 -0.001295806 0.001174611 15 1 0.000287958 -0.000225956 0.000200505 16 1 0.000146184 -0.000154137 0.000132416 17 6 0.000558178 -0.000881583 0.002300454 18 1 0.000200510 -0.000181149 0.000538489 19 1 -0.000044527 -0.000112462 0.000148713 ------------------------------------------------------------------- Cartesian Forces: Max 0.009577944 RMS 0.001992097 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 = 0.000000997 at pt 33 Maximum DWI gradient std dev = 0.008716480 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 = 0.30335 NET REACTION COORDINATE UP TO THIS POINT = 3.95985 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165272 -1.285445 1.575269 2 6 0 -0.413446 0.145153 1.244071 3 6 0 0.715267 -1.281706 -0.664993 4 6 0 0.428573 -2.020720 0.621392 5 1 0 -0.475812 -1.656288 2.544928 6 1 0 0.675431 -3.069567 0.690518 7 1 0 1.161240 -1.906326 -1.463788 8 1 0 -0.885146 0.718469 2.060878 9 16 0 -1.558911 0.102061 -0.268771 10 8 0 -1.753839 1.492250 -0.648984 11 8 0 -0.569919 -0.889463 -1.217410 12 6 0 1.456842 0.021600 -0.392952 13 6 0 0.807842 0.821829 0.674695 14 6 0 2.486198 0.420725 -1.141158 15 1 0 2.988300 1.369686 -1.005284 16 1 0 2.901384 -0.166183 -1.948444 17 6 0 1.175673 2.059568 1.017980 18 1 0 2.010869 2.578069 0.568551 19 1 0 0.662797 2.651387 1.761853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489258 0.000000 3 C 2.407101 2.637128 0.000000 4 C 1.342819 2.405770 1.510999 0.000000 5 H 1.083605 2.222905 3.444209 2.156552 0.000000 6 H 2.161633 3.438967 2.243979 1.079721 2.600299 7 H 3.373573 3.744423 1.107753 2.213111 4.337310 8 H 2.183965 1.103795 3.740640 3.361716 2.457911 9 S 2.695901 1.898061 2.691410 3.041164 3.490243 10 O 3.896978 2.682347 3.713702 4.326400 4.663445 11 O 2.849490 2.674660 1.452833 2.378638 3.840842 12 C 2.865923 2.488592 1.523991 2.501460 3.896358 13 C 2.489696 1.507854 2.495635 2.868235 3.359554 14 C 4.161764 3.764730 2.502239 3.647061 5.164757 15 H 4.863536 4.258046 3.508896 4.548970 5.810387 16 H 4.803507 4.612720 2.769611 4.019721 5.815175 17 C 3.646616 2.498280 3.769414 4.167036 4.343565 18 H 4.547066 3.500388 4.254184 4.863673 5.293339 19 H 4.027302 2.776258 4.621857 4.814987 4.523904 6 7 8 9 10 6 H 0.000000 7 H 2.496032 0.000000 8 H 4.320011 4.847733 0.000000 9 S 3.996466 3.586211 2.502235 0.000000 10 O 5.339082 4.551035 2.949020 1.454368 0.000000 11 O 3.153401 2.022776 3.664967 1.691491 2.719805 12 C 3.367466 2.225078 3.462920 3.019381 3.540740 13 C 3.893681 3.484370 2.190523 2.647586 2.960371 14 C 4.337747 2.697178 4.659146 4.150362 4.400945 15 H 5.285081 3.778972 4.982872 4.777703 4.757085 16 H 4.510946 2.508205 5.585255 4.773624 5.109805 17 C 5.163865 4.678428 2.670797 3.600765 3.417991 18 H 5.804659 4.996206 3.751274 4.424370 4.102978 19 H 5.820416 5.605886 2.494337 3.944424 3.604978 11 12 13 14 15 11 O 0.000000 12 C 2.370133 0.000000 13 C 2.899450 1.483724 0.000000 14 C 3.325997 1.333673 2.505012 0.000000 15 H 4.220151 2.130175 2.806577 1.082171 0.000000 16 H 3.620427 2.131084 3.498564 1.080996 1.804438 17 C 4.091557 2.494613 1.336091 3.010839 2.802704 18 H 4.676955 2.786928 2.131413 2.793416 2.211904 19 H 4.788865 3.491343 2.133128 4.090002 3.835071 16 17 18 19 16 H 0.000000 17 C 4.090442 0.000000 18 H 3.828733 1.080918 0.000000 19 H 5.168779 1.080111 1.801845 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3342163 1.1490101 0.9672266 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8379010246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000610 0.000035 0.000463 Rot= 1.000000 -0.000042 0.000076 0.000034 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) = -0.301032788390E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=3.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.83D-07 Max=1.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=5.75D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=8.44D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-09 Max=2.23D-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 0.000797015 0.001225609 -0.000272554 2 6 -0.000961940 0.000835419 -0.000816285 3 6 -0.001217760 0.001098986 -0.001507085 4 6 0.000863873 0.001597266 -0.000531022 5 1 0.000239179 0.000154056 0.000011723 6 1 0.000262944 0.000240857 0.000015324 7 1 -0.000103742 0.000080710 -0.000119701 8 1 -0.000025049 0.000090343 -0.000036256 9 16 -0.004169303 -0.003036287 0.005984430 10 8 0.003967112 -0.002392838 -0.003103824 11 8 -0.001329432 0.000828958 -0.001663861 12 6 -0.000477866 0.000751195 -0.000990101 13 6 -0.000603161 0.000788936 -0.000939739 14 6 0.001518410 -0.001052307 0.001156047 15 1 0.000238772 -0.000187765 0.000182612 16 1 0.000152982 -0.000134759 0.000147912 17 6 0.000683721 -0.000666632 0.001927176 18 1 0.000124190 -0.000105789 0.000362619 19 1 0.000040053 -0.000115958 0.000192585 ------------------------------------------------------------------- Cartesian Forces: Max 0.005984430 RMS 0.001483510 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 = 0.000000397 at pt 27 Maximum DWI gradient std dev = 0.008810061 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 = 0.30356 NET REACTION COORDINATE UP TO THIS POINT = 4.26342 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160030 -1.279722 1.574194 2 6 0 -0.417038 0.149154 1.241191 3 6 0 0.708804 -1.275390 -0.672664 4 6 0 0.432768 -2.012657 0.618071 5 1 0 -0.460837 -1.649408 2.547231 6 1 0 0.689919 -3.058856 0.689577 7 1 0 1.153921 -1.900179 -1.472035 8 1 0 -0.885569 0.722933 2.060039 9 16 0 -1.566999 0.096196 -0.258218 10 8 0 -1.739697 1.483397 -0.662513 11 8 0 -0.576399 -0.886747 -1.222405 12 6 0 1.453754 0.025821 -0.397761 13 6 0 0.805078 0.825447 0.670604 14 6 0 2.494582 0.415498 -1.134872 15 1 0 3.004513 1.359359 -0.993189 16 1 0 2.911553 -0.174519 -1.939006 17 6 0 1.179893 2.056755 1.028193 18 1 0 2.020130 2.574449 0.587574 19 1 0 0.667388 2.644348 1.775706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489507 0.000000 3 C 2.408996 2.638121 0.000000 4 C 1.342674 2.404969 1.511872 0.000000 5 H 1.083491 2.223170 3.446109 2.156881 0.000000 6 H 2.161082 3.438162 2.244283 1.079709 2.600319 7 H 3.375048 3.745567 1.107920 2.213879 4.338759 8 H 2.184738 1.104199 3.742056 3.361657 2.458812 9 S 2.688948 1.890355 2.689291 3.035492 3.484432 10 O 3.890120 2.674644 3.688653 4.310673 4.663948 11 O 2.854603 2.677272 1.450864 2.381900 3.847747 12 C 2.863101 2.490228 1.524359 2.495941 3.891661 13 C 2.485889 1.508811 2.495426 2.862902 3.353979 14 C 4.154489 3.767511 2.502347 3.635908 5.153273 15 H 4.854950 4.261932 3.509262 4.536576 5.796197 16 H 4.795693 4.614969 2.769051 4.007714 5.802985 17 C 3.636700 2.496897 3.770680 4.157705 4.328407 18 H 4.536645 3.499866 4.257820 4.854090 5.276023 19 H 4.015414 2.772666 4.621749 4.804462 4.506049 6 7 8 9 10 6 H 0.000000 7 H 2.496076 0.000000 8 H 4.319983 4.849308 0.000000 9 S 3.993287 3.586400 2.496289 0.000000 10 O 5.325715 4.525145 2.952986 1.455200 0.000000 11 O 3.158685 2.020735 3.668936 1.696207 2.698948 12 C 3.358717 2.225634 3.463982 3.024792 3.520334 13 C 3.886056 3.484485 2.190737 2.649768 2.947199 14 C 4.319324 2.696927 4.661265 4.167363 4.392340 15 H 5.263997 3.778700 4.985978 4.799425 4.757338 16 H 4.490490 2.507037 5.587121 4.791217 5.100221 17 C 5.150165 4.680721 2.666443 3.611656 3.422168 18 H 5.789127 5.001461 3.746912 4.441238 4.109673 19 H 5.805748 5.606894 2.486836 3.952519 3.617565 11 12 13 14 15 11 O 0.000000 12 C 2.373676 0.000000 13 C 2.902339 1.483774 0.000000 14 C 3.336829 1.333606 2.506436 0.000000 15 H 4.233257 2.130191 2.809054 1.082117 0.000000 16 H 3.631336 2.130905 3.499605 1.081026 1.804438 17 C 4.100482 2.496605 1.335842 3.016783 2.810976 18 H 4.690188 2.790550 2.131256 2.802319 2.223571 19 H 4.796279 3.492708 2.132746 4.096080 3.844493 16 17 18 19 16 H 0.000000 17 C 4.096524 0.000000 18 H 3.838629 1.080811 0.000000 19 H 5.175072 1.080139 1.801792 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3384400 1.1464600 0.9686932 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9253567830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000662 0.000002 0.000486 Rot= 1.000000 -0.000090 0.000065 0.000054 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) = -0.308135339311E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=6.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.74D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.82D-08 Max=4.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=8.23D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.96D-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 0.000955770 0.000794019 -0.000117570 2 6 -0.000385950 0.000547241 -0.000256388 3 6 -0.001018669 0.001031390 -0.001165289 4 6 0.000630781 0.001165575 -0.000610352 5 1 0.000213034 0.000084542 0.000007420 6 1 0.000160487 0.000153202 -0.000043567 7 1 -0.000098073 0.000094487 -0.000111674 8 1 0.000005425 0.000047518 0.000000763 9 16 -0.003304064 -0.001986325 0.003859968 10 8 0.002685033 -0.002111917 -0.002965543 11 8 -0.001608411 0.000433652 -0.000730503 12 6 -0.000392500 0.000773331 -0.000804443 13 6 -0.000313593 0.000693945 -0.000490732 14 6 0.001230339 -0.000808345 0.001133859 15 1 0.000194134 -0.000164286 0.000174733 16 1 0.000126093 -0.000102733 0.000139894 17 6 0.000737170 -0.000483252 0.001559628 18 1 0.000093018 -0.000059103 0.000231864 19 1 0.000089977 -0.000102941 0.000187930 ------------------------------------------------------------------- Cartesian Forces: Max 0.003859968 RMS 0.001111937 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 = 0.000000221 at pt 26 Maximum DWI gradient std dev = 0.009954135 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 = 0.30407 NET REACTION COORDINATE UP TO THIS POINT = 4.56748 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.152859 -1.274929 1.573332 2 6 0 -0.418736 0.152565 1.240028 3 6 0 0.701978 -1.268271 -0.680402 4 6 0 0.436980 -2.005349 0.613550 5 1 0 -0.443661 -1.644502 2.549354 6 1 0 0.701804 -3.049619 0.685058 7 1 0 1.145770 -1.891910 -1.481621 8 1 0 -0.884745 0.725736 2.060965 9 16 0 -1.574876 0.091409 -0.249150 10 8 0 -1.727986 1.473848 -0.678667 11 8 0 -0.585386 -0.885527 -1.224880 12 6 0 1.450175 0.030897 -0.402398 13 6 0 0.803145 0.829406 0.667929 14 6 0 2.503288 0.410488 -1.127156 15 1 0 3.021847 1.348498 -0.978346 16 1 0 2.922101 -0.182406 -1.928237 17 6 0 1.185560 2.054261 1.038778 18 1 0 2.028966 2.571558 0.603946 19 1 0 0.676030 2.637111 1.792020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489806 0.000000 3 C 2.410416 2.638716 0.000000 4 C 1.342611 2.404437 1.512554 0.000000 5 H 1.083407 2.223602 3.447516 2.157100 0.000000 6 H 2.160788 3.437671 2.244479 1.079697 2.600393 7 H 3.376365 3.746322 1.108075 2.214722 4.340077 8 H 2.185429 1.104367 3.742839 3.361664 2.459900 9 S 2.685228 1.886279 2.686777 3.031205 3.482048 10 O 3.886940 2.672324 3.663870 4.296709 4.668375 11 O 2.858094 2.679771 1.449226 2.383077 3.852398 12 C 2.859791 2.491022 1.524770 2.490986 3.886698 13 C 2.482322 1.509438 2.495692 2.858823 3.348807 14 C 4.145887 3.769390 2.502506 3.624356 5.140450 15 H 4.844810 4.264862 3.509707 4.523711 5.780352 16 H 4.786436 4.616416 2.768599 3.994950 5.789206 17 C 3.627756 2.496140 3.772088 4.149894 4.314748 18 H 4.527198 3.499624 4.260837 4.845883 5.260576 19 H 4.004864 2.770592 4.622289 4.795662 4.489930 6 7 8 9 10 6 H 0.000000 7 H 2.496377 0.000000 8 H 4.320134 4.850255 0.000000 9 S 3.990247 3.585311 2.493046 0.000000 10 O 5.312757 4.497948 2.962484 1.455701 0.000000 11 O 3.160382 2.018818 3.671860 1.698688 2.677785 12 C 3.351448 2.225887 3.464506 3.029534 3.501305 13 C 3.880386 3.484755 2.190951 2.653423 2.938579 14 C 4.301373 2.696208 4.662859 4.183793 4.385836 15 H 5.243372 3.777988 4.988657 4.820981 4.760928 16 H 4.469893 2.505438 5.588428 4.808025 5.091946 17 C 5.138943 4.682548 2.663833 3.623748 3.431507 18 H 5.776294 5.005214 3.744285 4.457195 4.118829 19 H 5.793525 5.607978 2.482278 3.964032 3.638237 11 12 13 14 15 11 O 0.000000 12 C 2.379038 0.000000 13 C 2.907187 1.483867 0.000000 14 C 3.350987 1.333570 2.507649 0.000000 15 H 4.250150 2.130244 2.811106 1.082086 0.000000 16 H 3.645759 2.130786 3.500545 1.081046 1.804414 17 C 4.111295 2.498201 1.335680 3.021533 2.817595 18 H 4.704346 2.793328 2.131156 2.809255 2.232786 19 H 4.806437 3.493869 2.132496 4.101013 3.852052 16 17 18 19 16 H 0.000000 17 C 4.101394 0.000000 18 H 3.846292 1.080744 0.000000 19 H 5.180234 1.080143 1.801736 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3423229 1.1432380 0.9695687 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9747826736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000716 -0.000020 0.000493 Rot= 1.000000 -0.000126 0.000055 0.000066 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) = -0.313614094667E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.28D-03 Max=6.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.60D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.66D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.68D-07 Max=1.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.74D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.02D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000922136 0.000506506 -0.000113563 2 6 -0.000131089 0.000360987 -0.000075008 3 6 -0.000806189 0.000845729 -0.000901311 4 6 0.000507772 0.000803115 -0.000584105 5 1 0.000183949 0.000052415 -0.000004824 6 1 0.000107667 0.000098338 -0.000060515 7 1 -0.000081315 0.000090877 -0.000095865 8 1 0.000012784 0.000020427 0.000012996 9 16 -0.002372850 -0.001051301 0.002572354 10 8 0.001618273 -0.001732981 -0.002605131 11 8 -0.001551112 0.000037213 -0.000200724 12 6 -0.000302985 0.000680534 -0.000609061 13 6 -0.000147330 0.000582594 -0.000217495 14 6 0.000907192 -0.000590371 0.001063544 15 1 0.000142326 -0.000144719 0.000162750 16 1 0.000094144 -0.000069850 0.000120228 17 6 0.000713004 -0.000363583 0.001227538 18 1 0.000078346 -0.000039689 0.000154623 19 1 0.000105277 -0.000086240 0.000153570 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605131 RMS 0.000826574 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 = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.012716393 at pt 36 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 = 0.30439 NET REACTION COORDINATE UP TO THIS POINT = 4.87187 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144466 -1.270839 1.572054 2 6 0 -0.419325 0.155628 1.239511 3 6 0 0.695130 -1.261003 -0.688219 4 6 0 0.441685 -1.998873 0.608240 5 1 0 -0.425164 -1.640694 2.550846 6 1 0 0.712879 -3.041556 0.678609 7 1 0 1.137492 -1.882376 -1.492164 8 1 0 -0.883287 0.727166 2.062826 9 16 0 -1.582150 0.088049 -0.241104 10 8 0 -1.719305 1.464121 -0.696653 11 8 0 -0.596047 -0.886249 -1.225281 12 6 0 1.446235 0.036283 -0.406681 13 6 0 0.801869 0.833527 0.666340 14 6 0 2.511853 0.405845 -1.118159 15 1 0 3.039308 1.337473 -0.960854 16 1 0 2.932556 -0.189246 -1.916629 17 6 0 1.192552 2.051822 1.049619 18 1 0 2.038434 2.568511 0.618965 19 1 0 0.687537 2.629951 1.809476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490282 0.000000 3 C 2.411194 2.639128 0.000000 4 C 1.342589 2.404520 1.513107 0.000000 5 H 1.083336 2.224051 3.448299 2.157183 0.000000 6 H 2.160723 3.437802 2.244750 1.079670 2.600544 7 H 3.377400 3.746891 1.108204 2.215720 4.341225 8 H 2.186032 1.104429 3.743323 3.361943 2.460650 9 S 2.683478 1.883865 2.684373 3.028619 3.481688 10 O 3.886793 2.674104 3.640861 4.285435 4.675567 11 O 2.859531 2.681778 1.447762 2.382565 3.854545 12 C 2.855573 2.490885 1.525246 2.486171 3.880896 13 C 2.478755 1.509765 2.496654 2.855801 3.343463 14 C 4.135764 3.770016 2.502741 3.612300 5.126011 15 H 4.832735 4.266205 3.510210 4.510088 5.762298 16 H 4.775858 4.616846 2.768344 3.981727 5.774021 17 C 3.619480 2.495949 3.773900 4.143277 4.301786 18 H 4.518190 3.499666 4.263610 4.838462 5.245844 19 H 3.995593 2.769889 4.623642 4.788468 4.475058 6 7 8 9 10 6 H 0.000000 7 H 2.497249 0.000000 8 H 4.320540 4.850898 0.000000 9 S 3.988415 3.583878 2.490978 0.000000 10 O 5.301697 4.471373 2.976030 1.455992 0.000000 11 O 3.159657 2.017090 3.673861 1.700077 2.658082 12 C 3.344961 2.225950 3.464456 3.033350 3.484745 13 C 3.876125 3.485386 2.191172 2.657582 2.934573 14 C 4.283603 2.695312 4.663570 4.198939 4.381817 15 H 5.222643 3.777118 4.990176 4.841175 4.767624 16 H 4.449483 2.503820 5.588965 4.823572 5.085447 17 C 5.129350 4.684187 2.662782 3.636116 3.445834 18 H 5.764851 5.007890 3.743225 4.472252 4.131722 19 H 5.783209 5.609313 2.480376 3.977138 3.665069 11 12 13 14 15 11 O 0.000000 12 C 2.385810 0.000000 13 C 2.913766 1.483974 0.000000 14 C 3.367495 1.333536 2.508265 0.000000 15 H 4.269738 2.130277 2.812090 1.082074 0.000000 16 H 3.662624 2.130717 3.501088 1.081054 1.804376 17 C 4.123896 2.499512 1.335581 3.024741 2.821844 18 H 4.719862 2.795501 2.131080 2.814045 2.238980 19 H 4.818817 3.494866 2.132363 4.104367 3.856949 16 17 18 19 16 H 0.000000 17 C 4.104708 0.000000 18 H 3.851482 1.080715 0.000000 19 H 5.183806 1.080119 1.801669 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3459875 1.1396041 0.9698261 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9920017061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000764 -0.000033 0.000501 Rot= 1.000000 -0.000152 0.000050 0.000071 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) = -0.317761687318E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=4.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.65D-07 Max=1.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=5.65D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=7.68D-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 0.000757164 0.000325437 -0.000136319 2 6 -0.000026968 0.000244260 -0.000032913 3 6 -0.000589223 0.000621891 -0.000667131 4 6 0.000433301 0.000539075 -0.000479793 5 1 0.000143162 0.000035930 -0.000016119 6 1 0.000079318 0.000066528 -0.000053906 7 1 -0.000063280 0.000076211 -0.000074519 8 1 0.000013073 0.000006646 0.000013189 9 16 -0.001617044 -0.000396086 0.001677751 10 8 0.000841326 -0.001333387 -0.002067428 11 8 -0.001284009 -0.000199816 0.000071117 12 6 -0.000197427 0.000534685 -0.000449140 13 6 -0.000048412 0.000460747 -0.000077925 14 6 0.000611699 -0.000407679 0.000911160 15 1 0.000089452 -0.000123342 0.000138248 16 1 0.000067087 -0.000042897 0.000095738 17 6 0.000626916 -0.000303012 0.000927615 18 1 0.000065842 -0.000033546 0.000108212 19 1 0.000098022 -0.000071645 0.000112164 ------------------------------------------------------------------- Cartesian Forces: Max 0.002067428 RMS 0.000596834 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 = 0.000000113 at pt 24 Maximum DWI gradient std dev = 0.017052089 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 = 0.30462 NET REACTION COORDINATE UP TO THIS POINT = 5.17649 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135550 -1.267113 1.570170 2 6 0 -0.419357 0.158592 1.238998 3 6 0 0.688550 -1.253921 -0.695991 4 6 0 0.447228 -1.992947 0.602654 5 1 0 -0.406509 -1.637347 2.551488 6 1 0 0.724488 -3.034075 0.671646 7 1 0 1.129338 -1.872306 -1.503232 8 1 0 -0.881533 0.727821 2.064938 9 16 0 -1.588918 0.085996 -0.233935 10 8 0 -1.713748 1.454498 -0.715594 11 8 0 -0.607616 -0.888714 -1.224007 12 6 0 1.442187 0.041668 -0.410720 13 6 0 0.801141 0.837615 0.665400 14 6 0 2.520158 0.401595 -1.108317 15 1 0 3.056239 1.326621 -0.941480 16 1 0 2.942978 -0.194978 -1.904554 17 6 0 1.200865 2.049013 1.060830 18 1 0 2.049256 2.564608 0.633838 19 1 0 0.701209 2.622542 1.827627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490925 0.000000 3 C 2.411390 2.639476 0.000000 4 C 1.342591 2.405208 1.513564 0.000000 5 H 1.083272 2.224453 3.448521 2.157145 0.000000 6 H 2.160825 3.438516 2.245145 1.079620 2.600733 7 H 3.378165 3.747376 1.108301 2.216886 4.342210 8 H 2.186561 1.104448 3.743687 3.362508 2.460975 9 S 2.682905 1.882199 2.682487 3.027834 3.482325 10 O 3.888778 2.678665 3.620353 4.276970 4.684250 11 O 2.858925 2.683036 1.446452 2.380907 3.854252 12 C 2.850628 2.490097 1.525745 2.481235 3.874461 13 C 2.475052 1.509869 2.498117 2.853292 3.337842 14 C 4.124520 3.769574 2.503105 3.599763 5.110464 15 H 4.819061 4.265975 3.510756 4.495644 5.742521 16 H 4.764505 4.616517 2.768470 3.968319 5.758108 17 C 3.611388 2.496108 3.776011 4.137069 4.288935 18 H 4.509122 3.499883 4.266278 4.831022 5.231117 19 H 3.986962 2.770055 4.625556 4.782029 4.460680 6 7 8 9 10 6 H 0.000000 7 H 2.498741 0.000000 8 H 4.321161 4.851402 0.000000 9 S 3.988330 3.582594 2.489407 0.000000 10 O 5.293082 4.446474 2.991988 1.456151 0.000000 11 O 3.157622 2.015546 3.674966 1.700957 2.640578 12 C 3.338683 2.225927 3.464009 3.036580 3.471161 13 C 3.872454 3.486309 2.191382 2.661977 2.934681 14 C 4.265739 2.694618 4.663419 4.212916 4.380502 15 H 5.201433 3.776459 4.990306 4.859759 4.777044 16 H 4.429331 2.502754 5.588856 4.838182 5.081289 17 C 5.120174 4.685752 2.662736 3.648663 3.464693 18 H 5.753407 5.009942 3.743175 4.486966 4.148916 19 H 5.773573 5.610844 2.480192 3.991088 3.696527 11 12 13 14 15 11 O 0.000000 12 C 2.393478 0.000000 13 C 2.921415 1.484084 0.000000 14 C 3.385447 1.333496 2.508227 0.000000 15 H 4.290846 2.130252 2.811877 1.082076 0.000000 16 H 3.681186 2.130708 3.501197 1.081050 1.804329 17 C 4.137792 2.500626 1.335525 3.026503 2.823740 18 H 4.736664 2.797296 2.131030 2.816998 2.242377 19 H 4.832640 3.495734 2.132304 4.106208 3.859214 16 17 18 19 16 H 0.000000 17 C 4.106575 0.000000 18 H 3.854541 1.080707 0.000000 19 H 5.185858 1.080078 1.801588 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3496268 1.1355820 0.9694901 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9825527444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000807 -0.000042 0.000514 Rot= 1.000000 -0.000170 0.000049 0.000074 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) = -0.320728967463E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=6.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=4.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=3.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.64D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.56D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.62D-09 Max=7.31D-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 0.000526701 0.000212311 -0.000127200 2 6 0.000001690 0.000163896 -0.000038059 3 6 -0.000384042 0.000408746 -0.000441296 4 6 0.000347547 0.000351646 -0.000332848 5 1 0.000097045 0.000026726 -0.000020976 6 1 0.000058172 0.000047087 -0.000037613 7 1 -0.000046048 0.000056228 -0.000049205 8 1 0.000009752 0.000001897 0.000007080 9 16 -0.001039023 -0.000031148 0.000976600 10 8 0.000329946 -0.000951123 -0.001420448 11 8 -0.000901645 -0.000261398 0.000172152 12 6 -0.000079674 0.000383336 -0.000324577 13 6 0.000012100 0.000344753 -0.000015030 14 6 0.000357380 -0.000261462 0.000682248 15 1 0.000042126 -0.000099797 0.000101079 16 1 0.000043287 -0.000023702 0.000068910 17 6 0.000494460 -0.000276045 0.000651615 18 1 0.000051049 -0.000031825 0.000075532 19 1 0.000079177 -0.000060126 0.000072036 ------------------------------------------------------------------- Cartesian Forces: Max 0.001420448 RMS 0.000398937 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 = 0.000000082 at pt 24 Maximum DWI gradient std dev = 0.024218391 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 = 0.30478 NET REACTION COORDINATE UP TO THIS POINT = 5.48127 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126686 -1.263238 1.567822 2 6 0 -0.419294 0.161788 1.237976 3 6 0 0.682473 -1.247108 -0.703471 4 6 0 0.453683 -1.987099 0.597356 5 1 0 -0.388603 -1.633673 2.551449 6 1 0 0.737320 -3.026504 0.665344 7 1 0 1.121476 -1.862276 -1.514224 8 1 0 -0.879908 0.728547 2.066493 9 16 0 -1.595452 0.084820 -0.227767 10 8 0 -1.711503 1.445035 -0.734641 11 8 0 -0.619352 -0.892430 -1.221507 12 6 0 1.438317 0.046981 -0.414720 13 6 0 0.800953 0.841553 0.664750 14 6 0 2.528186 0.397695 -1.098314 15 1 0 3.072334 1.316151 -0.921531 16 1 0 2.953332 -0.199907 -1.892520 17 6 0 1.210919 2.045249 1.072916 18 1 0 2.062441 2.559003 0.649947 19 1 0 0.717200 2.614176 1.846890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491683 0.000000 3 C 2.411176 2.639715 0.000000 4 C 1.342612 2.406283 1.513962 0.000000 5 H 1.083210 2.224822 3.448353 2.157043 0.000000 6 H 2.161037 3.439603 2.245643 1.079554 2.600975 7 H 3.378722 3.747721 1.108366 2.218174 4.343074 8 H 2.187058 1.104455 3.743922 3.363266 2.461026 9 S 2.683035 1.880871 2.681281 3.028635 3.483353 10 O 3.892008 2.684725 3.602739 4.271041 4.693283 11 O 2.856672 2.683367 1.445305 2.378648 3.851997 12 C 2.845415 2.489037 1.526219 2.476143 3.867867 13 C 2.471073 1.509858 2.499714 2.850686 3.331880 14 C 4.112825 3.768493 2.503584 3.586934 5.094593 15 H 4.804566 4.264679 3.511308 4.480603 5.721987 16 H 4.753015 4.615781 2.768983 3.954969 5.742219 17 C 3.602806 2.496450 3.778151 4.130302 4.275395 18 H 4.499366 3.500203 4.268786 4.822645 5.215540 19 H 3.977985 2.770668 4.627641 4.775197 4.445607 6 7 8 9 10 6 H 0.000000 7 H 2.500704 0.000000 8 H 4.321927 4.851746 0.000000 9 S 3.989964 3.581599 2.487975 0.000000 10 O 5.286904 4.424006 3.008531 1.456219 0.000000 11 O 3.155161 2.014142 3.675105 1.701560 2.625562 12 C 3.332304 2.225884 3.463397 3.039760 3.460964 13 C 3.868581 3.487313 2.191563 2.666831 2.938524 14 C 4.247685 2.694305 4.662679 4.226125 4.382253 15 H 5.179683 3.776179 4.989367 4.877059 4.789221 16 H 4.409425 2.502454 5.588340 4.852206 5.080079 17 C 5.110098 4.687222 2.663167 3.662073 3.488277 18 H 5.740564 5.011662 3.743606 4.502459 4.171410 19 H 5.763135 5.612410 2.480842 4.006270 3.732264 11 12 13 14 15 11 O 0.000000 12 C 2.401541 0.000000 13 C 2.929493 1.484194 0.000000 14 C 3.403908 1.333459 2.507736 0.000000 15 H 4.312349 2.130178 2.810818 1.082086 0.000000 16 H 3.700529 2.130755 3.501000 1.081037 1.804276 17 C 4.152617 2.501569 1.335499 3.027188 2.823875 18 H 4.754655 2.798803 2.131010 2.818615 2.243682 19 H 4.847444 3.496481 2.132290 4.106907 3.859492 16 17 18 19 16 H 0.000000 17 C 4.107377 0.000000 18 H 3.856088 1.080710 0.000000 19 H 5.186766 1.080033 1.801497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3534619 1.1309810 0.9686035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9491418154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000854 -0.000051 0.000539 Rot= 1.000000 -0.000181 0.000050 0.000081 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) = -0.322593419215E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=4.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.47D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=7.10D-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 0.000278378 0.000136562 -0.000079761 2 6 -0.000000805 0.000103841 -0.000046773 3 6 -0.000200643 0.000217075 -0.000224206 4 6 0.000218990 0.000206908 -0.000174485 5 1 0.000051965 0.000021085 -0.000019660 6 1 0.000034608 0.000033145 -0.000019584 7 1 -0.000028663 0.000033806 -0.000022381 8 1 0.000004452 0.000002444 -0.000000491 9 16 -0.000564854 0.000105444 0.000407953 10 8 0.000027085 -0.000595715 -0.000741467 11 8 -0.000468696 -0.000193593 0.000147375 12 6 0.000032208 0.000241848 -0.000214899 13 6 0.000053626 0.000254562 0.000019380 14 6 0.000130689 -0.000142830 0.000404601 15 1 0.000002176 -0.000074292 0.000055717 16 1 0.000019739 -0.000010601 0.000040537 17 6 0.000323597 -0.000257984 0.000386875 18 1 0.000031628 -0.000031161 0.000048172 19 1 0.000054522 -0.000050545 0.000033097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741467 RMS 0.000220902 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 = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.040022940 at pt 73 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 = 0.30468 NET REACTION COORDINATE UP TO THIS POINT = 5.78596 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119039 -1.258033 1.565618 2 6 0 -0.419648 0.166150 1.235727 3 6 0 0.677497 -1.240820 -0.709770 4 6 0 0.460317 -1.980637 0.593570 5 1 0 -0.373309 -1.627848 2.551404 6 1 0 0.750503 -3.018147 0.661726 7 1 0 1.114876 -1.853532 -1.523309 8 1 0 -0.879321 0.731308 2.065879 9 16 0 -1.601807 0.083612 -0.223393 10 8 0 -1.714491 1.435514 -0.752627 11 8 0 -0.629586 -0.896565 -1.218794 12 6 0 1.435108 0.052193 -0.418755 13 6 0 0.801855 0.845215 0.664415 14 6 0 2.535087 0.394620 -1.090154 15 1 0 3.086168 1.307201 -0.904662 16 1 0 2.962107 -0.203871 -1.882664 17 6 0 1.224829 2.039191 1.087643 18 1 0 2.081327 2.549430 0.670461 19 1 0 0.737808 2.603371 1.869241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492479 0.000000 3 C 2.410842 2.639744 0.000000 4 C 1.342642 2.407364 1.514329 0.000000 5 H 1.083139 2.225215 3.448078 2.156967 0.000000 6 H 2.161278 3.440709 2.246157 1.079481 2.601301 7 H 3.379148 3.747821 1.108405 2.219410 4.343836 8 H 2.187640 1.104471 3.743955 3.364071 2.461179 9 S 2.683128 1.879718 2.680655 3.030001 3.483935 10 O 3.895500 2.690994 3.589736 4.267566 4.701019 11 O 2.853817 2.682930 1.444327 2.376502 3.849006 12 C 2.840740 2.488055 1.526613 2.471319 3.861963 13 C 2.466549 1.509833 2.501078 2.847298 3.325323 14 C 4.102289 3.767278 2.503997 3.575115 5.080363 15 H 4.791249 4.263099 3.511708 4.466505 5.703234 16 H 4.742929 4.614927 2.769547 3.943043 5.728322 17 C 3.592510 2.496901 3.780045 4.121602 4.259556 18 H 4.487727 3.500632 4.271039 4.811974 5.197387 19 H 3.966965 2.771478 4.629551 4.766284 4.427543 6 7 8 9 10 6 H 0.000000 7 H 2.502694 0.000000 8 H 4.322775 4.851855 0.000000 9 S 3.992206 3.580877 2.486415 0.000000 10 O 5.283151 4.406483 3.022811 1.456168 0.000000 11 O 3.153111 2.012874 3.674428 1.701995 2.613987 12 C 3.326126 2.225842 3.462830 3.043355 3.456157 13 C 3.863704 3.488173 2.191673 2.673169 2.947619 14 C 4.230934 2.694218 4.661769 4.238148 4.388200 15 H 5.159219 3.776102 4.988073 4.892689 4.804779 16 H 4.391499 2.502555 5.587676 4.864683 5.082828 17 C 5.097358 4.688545 2.663635 3.678719 3.520031 18 H 5.724429 5.013255 3.744088 4.521583 4.204072 19 H 5.749758 5.613872 2.481610 4.025183 3.775162 11 12 13 14 15 11 O 0.000000 12 C 2.408976 0.000000 13 C 2.937567 1.484302 0.000000 14 C 3.420360 1.333411 2.507119 0.000000 15 H 4.331523 2.130058 2.809541 1.082082 0.000000 16 H 3.717634 2.130803 3.500697 1.081022 1.804222 17 C 4.168593 2.502322 1.335518 3.027241 2.823061 18 H 4.774224 2.800033 2.131064 2.819374 2.243625 19 H 4.863670 3.497094 2.132327 4.106923 3.858677 16 17 18 19 16 H 0.000000 17 C 4.107576 0.000000 18 H 3.856798 1.080728 0.000000 19 H 5.186994 1.079993 1.801396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576272 1.1251521 0.9672334 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8824689341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000900 -0.000048 0.000589 Rot= 1.000000 -0.000182 0.000045 0.000106 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) = -0.323431398594E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=4.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.49D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.35D-09 Max=6.95D-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 0.000048908 0.000064752 -0.000012683 2 6 -0.000000994 0.000053396 -0.000031124 3 6 -0.000048761 0.000050460 -0.000032991 4 6 0.000051354 0.000072972 -0.000034573 5 1 0.000012018 0.000014218 -0.000013262 6 1 0.000006546 0.000019018 -0.000004795 7 1 -0.000009837 0.000010444 0.000000142 8 1 -0.000000423 0.000004388 -0.000004246 9 16 -0.000144825 0.000099242 0.000004563 10 8 -0.000087515 -0.000265016 -0.000145768 11 8 -0.000065062 -0.000058345 0.000045317 12 6 0.000091885 0.000109202 -0.000090346 13 6 0.000095581 0.000227540 0.000067181 14 6 -0.000052080 -0.000031809 0.000110310 15 1 -0.000023650 -0.000040414 0.000010104 16 1 -0.000001700 -0.000000272 0.000010885 17 6 0.000102692 -0.000251662 0.000107447 18 1 -0.000000118 -0.000034373 0.000021526 19 1 0.000025980 -0.000043741 -0.000007687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265016 RMS 0.000080414 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 = 0.000000067 at pt 15 Maximum DWI gradient std dev = 0.104286464 at pt 149 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 = 0.30107 NET REACTION COORDINATE UP TO THIS POINT = 6.08702 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001276 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169995 -1.276851 1.604861 2 6 0 -0.209508 0.097016 1.488568 3 6 0 0.975854 -1.398962 -0.506407 4 6 0 0.446654 -2.054375 0.590537 5 1 0 -0.710512 -1.784804 2.404331 6 1 0 0.364550 -3.136065 0.613360 7 1 0 1.260384 -1.942687 -1.408698 8 1 0 -0.767569 0.702210 2.203888 9 16 0 -1.575683 0.125945 -0.427549 10 8 0 -1.838254 1.513571 -0.615116 11 8 0 -0.765816 -0.806025 -1.205554 12 6 0 1.468716 -0.003195 -0.372163 13 6 0 0.824266 0.802091 0.699088 14 6 0 2.452245 0.450101 -1.162079 15 1 0 2.866708 1.445980 -1.086729 16 1 0 2.910907 -0.141581 -1.941359 17 6 0 1.163383 2.070695 0.973800 18 1 0 1.924217 2.616794 0.436372 19 1 0 0.694799 2.654814 1.752176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379346 0.000000 3 C 2.405272 2.760970 0.000000 4 C 1.419033 2.421878 1.383078 0.000000 5 H 1.090563 2.151947 3.386015 2.168306 0.000000 6 H 2.173820 3.398286 2.155249 1.085042 2.487819 7 H 3.401597 3.836030 1.091204 2.161382 4.295178 8 H 2.152350 1.090584 3.847095 3.417016 2.495730 9 S 2.841563 2.353460 2.973533 3.143269 3.524063 10 O 3.936729 3.014121 4.051403 4.405070 4.611739 11 O 2.911204 2.895385 1.968196 2.500880 3.740633 12 C 2.866391 2.507747 1.486303 2.485707 3.953743 13 C 2.476082 1.479560 2.514126 2.883362 3.457662 14 C 4.185028 3.772999 2.455334 3.656016 5.264704 15 H 4.886720 4.232607 3.464938 4.574098 5.951636 16 H 4.832853 4.643093 2.717448 4.017689 5.890661 17 C 3.658169 2.458704 3.776864 4.204378 4.519157 18 H 4.572915 3.465426 4.232554 4.901712 5.494426 19 H 4.028344 2.725727 4.649008 4.856690 4.702171 6 7 8 9 10 6 H 0.000000 7 H 2.513044 0.000000 8 H 4.306255 4.915166 0.000000 9 S 3.935569 3.644882 2.812399 0.000000 10 O 5.289671 4.709251 3.122732 1.424651 0.000000 11 O 3.164690 2.332113 3.728146 1.459365 2.622836 12 C 3.464868 2.208945 3.483476 3.047639 3.646320 13 C 3.965825 3.488090 2.192793 2.736099 3.053252 14 C 4.513451 2.684546 4.664814 4.107166 4.454045 15 H 5.490559 3.763909 4.958763 4.681009 4.729022 16 H 4.688012 2.500388 5.605911 4.742644 5.201248 17 C 5.280001 4.668292 2.667292 3.639823 3.441637 18 H 5.963160 4.963247 3.746392 4.381778 4.059423 19 H 5.911028 5.607854 2.480973 4.037507 3.650050 11 12 13 14 15 11 O 0.000000 12 C 2.516388 0.000000 13 C 2.956697 1.487071 0.000000 14 C 3.454802 1.340438 2.497629 0.000000 15 H 4.275614 2.136609 2.788423 1.081311 0.000000 16 H 3.808042 2.135753 3.495218 1.080618 1.803523 17 C 4.092300 2.491158 1.341575 2.974806 2.745427 18 H 4.652729 2.779488 2.138237 2.743796 2.139844 19 H 4.781105 3.489524 2.135026 4.054905 3.773307 16 17 18 19 16 H 0.000000 17 C 4.055387 0.000000 18 H 3.773035 1.079778 0.000000 19 H 5.135480 1.080108 1.801181 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2931377 1.0958610 0.9333718 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2224606671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= -0.010003 -0.000690 -0.005710 Rot= 1.000000 0.000136 -0.000190 0.000392 Ang= 0.05 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) = 0.917763229990E-02 A.U. after 19 cycles NFock= 18 Conv=0.47D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=4.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.72D-05 Max=9.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=2.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.15D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.36D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.96D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.53D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.41D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119962 -0.000069864 0.000392821 2 6 0.002212276 0.000046799 0.002513461 3 6 0.004097031 -0.001282353 0.001775950 4 6 0.000343037 -0.000394300 0.000041351 5 1 -0.000106714 -0.000003912 -0.000158689 6 1 -0.000174605 0.000068449 -0.000053956 7 1 0.000371772 -0.000109783 0.000152132 8 1 0.000141969 0.000001666 0.000145141 9 16 -0.002281798 0.001008141 -0.002713477 10 8 -0.000602384 0.000220671 0.000129031 11 8 -0.004011340 0.000927381 -0.002286411 12 6 0.000421783 -0.000419553 0.000262416 13 6 0.000185530 -0.000199673 0.000163420 14 6 -0.000222428 0.000200766 -0.000056668 15 1 -0.000115230 0.000046814 -0.000090795 16 1 0.000031588 0.000006475 0.000037995 17 6 -0.000129927 -0.000053979 -0.000194999 18 1 -0.000055604 0.000014815 -0.000063631 19 1 0.000015006 -0.000008558 0.000004909 ------------------------------------------------------------------- Cartesian Forces: Max 0.004097031 RMS 0.001111636 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 = 0.000007555 at pt 16 Maximum DWI gradient std dev = 0.042843345 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 = 0.30501 NET REACTION COORDINATE UP TO THIS POINT = 0.30501 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171005 -1.274570 1.607489 2 6 0 -0.196230 0.094789 1.503630 3 6 0 0.999428 -1.408004 -0.493814 4 6 0 0.449851 -2.055825 0.588388 5 1 0 -0.720896 -1.787649 2.397072 6 1 0 0.351697 -3.136579 0.609985 7 1 0 1.282218 -1.948553 -1.398123 8 1 0 -0.758539 0.702603 2.213480 9 16 0 -1.580324 0.127475 -0.434143 10 8 0 -1.841046 1.514864 -0.614562 11 8 0 -0.784535 -0.800731 -1.214830 12 6 0 1.471009 -0.005462 -0.370191 13 6 0 0.825769 0.800772 0.700079 14 6 0 2.451189 0.451561 -1.162710 15 1 0 2.858983 1.450353 -1.092927 16 1 0 2.913075 -0.140885 -1.939503 17 6 0 1.162718 2.070639 0.972500 18 1 0 1.920375 2.618063 0.431639 19 1 0 0.695646 2.654515 1.752064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373523 0.000000 3 C 2.408981 2.770878 0.000000 4 C 1.426319 2.424918 1.375815 0.000000 5 H 1.090446 2.148741 3.385390 2.171152 0.000000 6 H 2.176077 3.397140 2.150790 1.085417 2.482689 7 H 3.405850 3.844636 1.090843 2.156519 4.294399 8 H 2.149798 1.090649 3.856754 3.421995 2.497294 9 S 2.849591 2.381543 3.002727 3.151821 3.524499 10 O 3.937955 3.034595 4.077503 4.409662 4.607740 11 O 2.926846 2.921999 2.017713 2.520033 3.744849 12 C 2.866716 2.510167 1.484856 2.483068 3.954539 13 C 2.474671 1.479388 2.516790 2.883389 3.460041 14 C 4.186817 3.774319 2.452145 3.654953 5.267659 15 H 4.888587 4.232492 3.462238 4.574278 5.956533 16 H 4.835074 4.645265 2.712500 4.015558 5.892662 17 C 3.656836 2.456180 3.778584 4.205166 4.523692 18 H 4.572646 3.463538 4.232473 4.902269 5.499959 19 H 4.026126 2.722014 4.651915 4.858174 4.706957 6 7 8 9 10 6 H 0.000000 7 H 2.511926 0.000000 8 H 4.306174 4.923108 0.000000 9 S 3.934076 3.665146 2.831256 0.000000 10 O 5.286167 4.729060 3.135189 1.423157 0.000000 11 O 3.174454 2.371194 3.743527 1.450627 2.615056 12 C 3.466626 2.206329 3.485340 3.054896 3.652508 13 C 3.966811 3.488493 2.193183 2.743915 3.057795 14 C 4.519409 2.680011 4.665194 4.109615 4.455823 15 H 5.497848 3.759241 4.957613 4.678830 4.724750 16 H 4.694116 2.494083 5.607093 4.746447 5.205635 17 C 5.282451 4.667765 2.665104 3.644009 3.442418 18 H 5.967283 4.960772 3.744400 4.382636 4.057077 19 H 5.912648 5.608563 2.477402 4.042953 3.651647 11 12 13 14 15 11 O 0.000000 12 C 2.536404 0.000000 13 C 2.970651 1.487221 0.000000 14 C 3.469994 1.340787 2.496782 0.000000 15 H 4.284561 2.137339 2.787613 1.081088 0.000000 16 H 3.825293 2.135564 3.494418 1.080619 1.803235 17 C 4.101337 2.491597 1.341756 2.973331 2.743731 18 H 4.659994 2.779882 2.138404 2.741796 2.137483 19 H 4.788749 3.490076 2.135408 4.053499 3.771473 16 17 18 19 16 H 0.000000 17 C 4.053930 0.000000 18 H 3.770883 1.079930 0.000000 19 H 5.134094 1.080180 1.801337 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2900711 1.0893999 0.9297167 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8263136172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= -0.000011 -0.000031 -0.000004 Rot= 1.000000 0.000009 0.000028 -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) = 0.827969845199E-02 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.95D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.20D-05 Max=9.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.98D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.59D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.07D-07 Max=5.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.34D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.38D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.08D-09 Max=4.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168081 0.000111619 0.000586556 2 6 0.003546543 -0.000277292 0.003935059 3 6 0.006247187 -0.002115919 0.003074049 4 6 0.000613485 -0.000481112 -0.000074348 5 1 -0.000193877 -0.000033157 -0.000194274 6 1 -0.000264299 0.000050073 -0.000076528 7 1 0.000584362 -0.000175371 0.000251235 8 1 0.000244512 0.000004451 0.000249705 9 16 -0.003612410 0.001429959 -0.004565655 10 8 -0.001039782 0.000499536 0.000231082 11 8 -0.006453629 0.001534844 -0.003598973 12 6 0.000789503 -0.000662194 0.000567125 13 6 0.000456740 -0.000384279 0.000372373 14 6 -0.000336875 0.000402999 -0.000157302 15 1 -0.000196697 0.000087300 -0.000151501 16 1 0.000051668 0.000020744 0.000049444 17 6 -0.000189184 -0.000031632 -0.000381169 18 1 -0.000101250 0.000028877 -0.000113471 19 1 0.000022085 -0.000009445 -0.000003405 ------------------------------------------------------------------- Cartesian Forces: Max 0.006453629 RMS 0.001774803 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 = 0.000005549 at pt 14 Maximum DWI gradient std dev = 0.025614750 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30500 NET REACTION COORDINATE UP TO THIS POINT = 0.61000 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171868 -1.273041 1.609998 2 6 0 -0.182784 0.092672 1.518415 3 6 0 1.022422 -1.416466 -0.481416 4 6 0 0.452695 -2.057378 0.587050 5 1 0 -0.730558 -1.790263 2.390507 6 1 0 0.340120 -3.137121 0.606954 7 1 0 1.307043 -1.955407 -1.385854 8 1 0 -0.747420 0.702601 2.224686 9 16 0 -1.585397 0.129300 -0.440819 10 8 0 -1.844133 1.516587 -0.613877 11 8 0 -0.802935 -0.796250 -1.224891 12 6 0 1.474070 -0.007912 -0.367678 13 6 0 0.827900 0.799190 0.701625 14 6 0 2.450033 0.453263 -1.163500 15 1 0 2.850235 1.455325 -1.099869 16 1 0 2.915384 -0.139801 -1.937752 17 6 0 1.162035 2.070653 0.970936 18 1 0 1.915830 2.619658 0.426050 19 1 0 0.696495 2.654323 1.751659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368824 0.000000 3 C 2.412656 2.780169 0.000000 4 C 1.432370 2.427754 1.370028 0.000000 5 H 1.090343 2.146170 3.385352 2.173453 0.000000 6 H 2.177848 3.396432 2.147263 1.085779 2.478193 7 H 3.409975 3.853438 1.090630 2.152361 4.294181 8 H 2.147618 1.090709 3.865976 3.426311 2.498430 9 S 2.858404 2.409825 3.031792 3.160995 3.525887 10 O 3.940066 3.055206 4.103351 4.414847 4.604523 11 O 2.943157 2.949660 2.066242 2.539721 3.750254 12 C 2.867205 2.512495 1.483559 2.480932 3.955344 13 C 2.473625 1.479120 2.519237 2.883381 3.462136 14 C 4.188888 3.775502 2.449326 3.654737 5.270724 15 H 4.890856 4.232191 3.459851 4.575257 5.961430 16 H 4.837549 4.647341 2.708153 4.014543 5.894976 17 C 3.656226 2.453708 3.780055 4.206087 4.528108 18 H 4.573109 3.461662 4.232254 4.903198 5.505440 19 H 4.024713 2.718380 4.654479 4.859617 4.711577 6 7 8 9 10 6 H 0.000000 7 H 2.510512 0.000000 8 H 4.306189 4.931716 0.000000 9 S 3.933821 3.688536 2.852332 0.000000 10 O 5.283785 4.751904 3.150047 1.421781 0.000000 11 O 3.184636 2.412791 3.761545 1.443488 2.608955 12 C 3.468097 2.203932 3.487147 3.063416 3.659943 13 C 3.967548 3.489262 2.193326 2.752804 3.063489 14 C 4.525163 2.675361 4.665370 4.112409 4.457870 15 H 5.504951 3.754507 4.956045 4.676272 4.719855 16 H 4.700153 2.487524 5.608178 4.750815 5.210496 17 C 5.284784 4.667402 2.662606 3.648326 3.443206 18 H 5.971272 4.958310 3.742072 4.383142 4.054077 19 H 5.914235 5.609489 2.473431 4.048423 3.653080 11 12 13 14 15 11 O 0.000000 12 C 2.557547 0.000000 13 C 2.986053 1.487400 0.000000 14 C 3.485234 1.341088 2.495931 0.000000 15 H 4.293120 2.137989 2.786706 1.080897 0.000000 16 H 3.842524 2.135395 3.493652 1.080622 1.802976 17 C 4.111192 2.491924 1.341936 2.971651 2.741693 18 H 4.667518 2.780158 2.138607 2.739582 2.134763 19 H 4.797353 3.490517 2.135734 4.051877 3.769271 16 17 18 19 16 H 0.000000 17 C 4.052260 0.000000 18 H 3.768459 1.080053 0.000000 19 H 5.132480 1.080243 1.801449 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2867359 1.0826441 0.9257777 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4045711067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000047 -0.000031 0.000023 Rot= 1.000000 0.000018 0.000020 -0.000019 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) = 0.707893298568E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.43D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.71D-05 Max=9.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.06D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.16D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.28D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=3.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179097 0.000042960 0.000679132 2 6 0.004267594 -0.000443044 0.004576833 3 6 0.007168860 -0.002406356 0.003706906 4 6 0.000673605 -0.000560666 0.000025892 5 1 -0.000219930 -0.000042523 -0.000192947 6 1 -0.000276648 0.000037330 -0.000078627 7 1 0.000750826 -0.000220802 0.000349167 8 1 0.000344180 -0.000004925 0.000337090 9 16 -0.004605585 0.001852644 -0.005561491 10 8 -0.001374255 0.000811754 0.000334814 11 8 -0.007567706 0.001531009 -0.004558274 12 6 0.001188903 -0.000826605 0.000879924 13 6 0.000787506 -0.000548170 0.000632364 14 6 -0.000419561 0.000577671 -0.000255509 15 1 -0.000261714 0.000120955 -0.000199540 16 1 0.000063694 0.000037909 0.000051050 17 6 -0.000224136 0.000003593 -0.000551987 18 1 -0.000141210 0.000043251 -0.000159153 19 1 0.000024675 -0.000005985 -0.000015644 ------------------------------------------------------------------- Cartesian Forces: Max 0.007567706 RMS 0.002121769 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 = 0.000003918 at pt 33 Maximum DWI gradient std dev = 0.014408848 at pt 24 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 = 0.30503 NET REACTION COORDINATE UP TO THIS POINT = 0.91503 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172608 -1.272240 1.612397 2 6 0 -0.169206 0.090555 1.532803 3 6 0 1.044598 -1.424294 -0.469163 4 6 0 0.455172 -2.059032 0.586481 5 1 0 -0.739373 -1.792630 2.384798 6 1 0 0.330068 -3.137754 0.604368 7 1 0 1.334637 -1.963113 -1.371815 8 1 0 -0.734117 0.702134 2.237492 9 16 0 -1.590889 0.131402 -0.447618 10 8 0 -1.847549 1.518775 -0.613024 11 8 0 -0.820956 -0.792619 -1.235691 12 6 0 1.478012 -0.010535 -0.364523 13 6 0 0.830814 0.797314 0.703826 14 6 0 2.448759 0.455250 -1.164484 15 1 0 2.840414 1.460927 -1.107569 16 1 0 2.917703 -0.138200 -1.936271 17 6 0 1.161331 2.070773 0.969056 18 1 0 1.910526 2.621602 0.419492 19 1 0 0.697254 2.654345 1.750797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365122 0.000000 3 C 2.416113 2.788540 0.000000 4 C 1.437238 2.430246 1.365539 0.000000 5 H 1.090244 2.144148 3.385752 2.175282 0.000000 6 H 2.179208 3.396063 2.144520 1.086099 2.474468 7 H 3.413886 3.862111 1.090519 2.148856 4.294500 8 H 2.145738 1.090753 3.874468 3.429911 2.499115 9 S 2.867995 2.438220 3.060465 3.170762 3.528393 10 O 3.943057 3.075910 4.128785 4.420638 4.602216 11 O 2.960067 2.978143 2.113497 2.559808 3.756943 12 C 2.867866 2.514635 1.482401 2.479304 3.956188 13 C 2.472936 1.478766 2.521339 2.883330 3.463952 14 C 4.191284 3.776520 2.447004 3.655391 5.273951 15 H 4.893538 4.231701 3.457892 4.577039 5.966333 16 H 4.840363 4.649280 2.704620 4.014714 5.897710 17 C 3.656367 2.451408 3.781216 4.207174 4.532426 18 H 4.574328 3.459906 4.231881 4.904516 5.510884 19 H 4.024163 2.715012 4.656626 4.861086 4.716083 6 7 8 9 10 6 H 0.000000 7 H 2.508832 0.000000 8 H 4.306312 4.940687 0.000000 9 S 3.934988 3.714813 2.875693 0.000000 10 O 5.282739 4.777617 3.167345 1.420576 0.000000 11 O 3.195361 2.456658 3.782173 1.437940 2.604641 12 C 3.469297 2.201762 3.488824 3.073305 3.668773 13 C 3.968047 3.490284 2.193216 2.762952 3.070542 14 C 4.530714 2.670718 4.665308 4.115523 4.460208 15 H 5.511844 3.749832 4.954035 4.673287 4.714331 16 H 4.706169 2.480930 5.609122 4.755646 5.215762 17 C 5.287036 4.667114 2.659854 3.652785 3.443985 18 H 5.975132 4.955809 3.739468 4.383250 4.050364 19 H 5.915871 5.610516 2.469174 4.053870 3.654202 11 12 13 14 15 11 O 0.000000 12 C 2.579892 0.000000 13 C 3.002992 1.487567 0.000000 14 C 3.500469 1.341360 2.495063 0.000000 15 H 4.301222 2.138564 2.785682 1.080749 0.000000 16 H 3.859617 2.135276 3.492908 1.080623 1.802756 17 C 4.121818 2.492100 1.342120 2.969744 2.739270 18 H 4.675204 2.780269 2.138844 2.737107 2.131612 19 H 4.806832 3.490809 2.136012 4.050019 3.766648 16 17 18 19 16 H 0.000000 17 C 4.050349 0.000000 18 H 3.765705 1.080151 0.000000 19 H 5.130611 1.080298 1.801520 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2831497 1.0756282 0.9215609 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9588881851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000105 -0.000028 0.000048 Rot= 1.000000 0.000029 0.000011 -0.000033 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) = 0.573763414798E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.30D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=3.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.04D-07 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.17D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=3.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165216 -0.000072529 0.000700367 2 6 0.004551685 -0.000573694 0.004709783 3 6 0.007279425 -0.002404180 0.003955951 4 6 0.000653034 -0.000593196 0.000160788 5 1 -0.000215867 -0.000043650 -0.000171784 6 1 -0.000251442 0.000023769 -0.000070178 7 1 0.000847665 -0.000243472 0.000425611 8 1 0.000418564 -0.000018743 0.000395116 9 16 -0.005163599 0.002124593 -0.006061181 10 8 -0.001598644 0.001056776 0.000429102 11 8 -0.007893407 0.001330903 -0.005062425 12 6 0.001540904 -0.000915678 0.001147822 13 6 0.001108969 -0.000672175 0.000885399 14 6 -0.000479691 0.000708903 -0.000339564 15 1 -0.000305943 0.000139765 -0.000228853 16 1 0.000064535 0.000056308 0.000042654 17 6 -0.000242005 0.000042027 -0.000693227 18 1 -0.000170643 0.000052815 -0.000193545 19 1 0.000021676 0.000001456 -0.000031837 ------------------------------------------------------------------- Cartesian Forces: Max 0.007893407 RMS 0.002257619 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 = 0.000002581 at pt 45 Maximum DWI gradient std dev = 0.009821321 at pt 47 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 = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 1.22008 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173230 -1.272034 1.614697 2 6 0 -0.155573 0.088337 1.546725 3 6 0 1.065845 -1.431526 -0.457001 4 6 0 0.457361 -2.060758 0.586543 5 1 0 -0.747376 -1.794774 2.379897 6 1 0 0.321501 -3.138498 0.602228 7 1 0 1.364275 -1.971413 -1.356226 8 1 0 -0.718964 0.701192 2.251577 9 16 0 -1.596700 0.133726 -0.454589 10 8 0 -1.851273 1.521346 -0.611992 11 8 0 -0.838633 -0.789680 -1.246998 12 6 0 1.482800 -0.013299 -0.360738 13 6 0 0.834529 0.795161 0.706686 14 6 0 2.447353 0.457490 -1.165665 15 1 0 2.829690 1.466999 -1.115843 16 1 0 2.919826 -0.136037 -1.935234 17 6 0 1.160600 2.070999 0.966864 18 1 0 1.904569 2.623807 0.412055 19 1 0 0.697808 2.654660 1.749361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362183 0.000000 3 C 2.419231 2.795847 0.000000 4 C 1.441122 2.432333 1.362047 0.000000 5 H 1.090152 2.142549 3.386400 2.176753 0.000000 6 H 2.180262 3.395900 2.142374 1.086382 2.471477 7 H 3.417520 3.870353 1.090479 2.145887 4.295217 8 H 2.144076 1.090788 3.882064 3.432848 2.499424 9 S 2.878259 2.466610 3.088554 3.181019 3.531965 10 O 3.946764 3.096607 4.153680 4.426935 4.600722 11 O 2.977369 3.007054 2.159420 2.580138 3.764692 12 C 2.868657 2.516547 1.481380 2.478095 3.957072 13 C 2.472521 1.478366 2.523056 2.883222 3.465519 14 C 4.193939 3.777374 2.445230 3.656758 5.277310 15 H 4.896497 4.231048 3.456395 4.579425 5.971161 16 H 4.843500 4.651070 2.701983 4.015924 5.900858 17 C 3.657138 2.449387 3.782069 4.208397 4.536655 18 H 4.576152 3.458361 4.231364 4.906119 5.516255 19 H 4.024397 2.712072 4.658369 4.862626 4.720551 6 7 8 9 10 6 H 0.000000 7 H 2.506991 0.000000 8 H 4.306523 4.949641 0.000000 9 S 3.937488 3.743252 2.900995 0.000000 10 O 5.282938 4.805518 3.186661 1.419532 0.000000 11 O 3.206633 2.502244 3.804871 1.433617 2.601829 12 C 3.470272 2.199831 3.490337 3.084435 3.678900 13 C 3.968348 3.491443 2.192911 2.774333 3.078926 14 C 4.536058 2.666260 4.665030 4.118836 4.462794 15 H 5.518458 3.745385 4.951658 4.669882 4.708315 16 H 4.712194 2.474590 5.609914 4.760681 5.221233 17 C 5.289225 4.666833 2.656994 3.657356 3.444747 18 H 5.978831 4.953260 3.736738 4.382973 4.046040 19 H 5.917618 5.611542 2.464854 4.059220 3.654888 11 12 13 14 15 11 O 0.000000 12 C 2.603320 0.000000 13 C 3.021270 1.487702 0.000000 14 C 3.515643 1.341608 2.494178 0.000000 15 H 4.308873 2.139060 2.784537 1.080635 0.000000 16 H 3.876458 2.135216 3.492182 1.080620 1.802568 17 C 4.132989 2.492115 1.342302 2.967630 2.736484 18 H 4.682895 2.780184 2.139097 2.734364 2.128033 19 H 4.816876 3.490950 2.136258 4.047943 3.763622 16 17 18 19 16 H 0.000000 17 C 4.048216 0.000000 18 H 3.762612 1.080231 0.000000 19 H 5.128508 1.080342 1.801557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2794054 1.0684325 0.9171218 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4969063718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000149 -0.000024 0.000067 Rot= 1.000000 0.000038 0.000002 -0.000045 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) = 0.435857136694E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.98D-05 Max=8.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.50D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=7.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=9.92D-08 Max=8.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.42D-09 Max=3.46D-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 -0.000136816 -0.000183948 0.000682702 2 6 0.004557517 -0.000671652 0.004553821 3 6 0.006955323 -0.002256304 0.003971399 4 6 0.000605387 -0.000595835 0.000284752 5 1 -0.000197843 -0.000040795 -0.000145121 6 1 -0.000212158 0.000012075 -0.000057781 7 1 0.000881959 -0.000246043 0.000476886 8 1 0.000463749 -0.000033436 0.000423155 9 16 -0.005382492 0.002266565 -0.006251005 10 8 -0.001730147 0.001210360 0.000508021 11 8 -0.007773869 0.001089360 -0.005218974 12 6 0.001812073 -0.000947851 0.001350695 13 6 0.001381529 -0.000752471 0.001099512 14 6 -0.000524740 0.000788631 -0.000403106 15 1 -0.000329759 0.000145800 -0.000240982 16 1 0.000055649 0.000072646 0.000027176 17 6 -0.000250716 0.000075195 -0.000796449 18 1 -0.000188576 0.000056735 -0.000215025 19 1 0.000013930 0.000010970 -0.000049677 ------------------------------------------------------------------- Cartesian Forces: Max 0.007773869 RMS 0.002265635 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= -0.0004328585 Current lowest Hessian eigenvalue = 0.0000523054 Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001595 at pt 45 Maximum DWI gradient std dev = 0.007488670 at pt 47 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 1.52514 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173732 -1.272300 1.616915 2 6 0 -0.141948 0.085967 1.560157 3 6 0 1.086168 -1.438222 -0.444893 4 6 0 0.459351 -2.062538 0.587119 5 1 0 -0.754653 -1.796729 2.375698 6 1 0 0.314279 -3.139358 0.600499 7 1 0 1.395201 -1.980043 -1.339371 8 1 0 -0.702376 0.699792 2.266574 9 16 0 -1.602744 0.136227 -0.461758 10 8 0 -1.855277 1.524210 -0.610780 11 8 0 -0.856017 -0.787277 -1.258626 12 6 0 1.488368 -0.016171 -0.356363 13 6 0 0.839020 0.792766 0.710177 14 6 0 2.445803 0.459924 -1.167032 15 1 0 2.818277 1.473357 -1.124490 16 1 0 2.921548 -0.133327 -1.934781 17 6 0 1.159834 2.071323 0.964389 18 1 0 1.898096 2.626170 0.403892 19 1 0 0.698043 2.655322 1.747272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359823 0.000000 3 C 2.421969 2.802079 0.000000 4 C 1.444214 2.434017 1.359308 0.000000 5 H 1.090067 2.141275 3.387165 2.177952 0.000000 6 H 2.181093 3.395852 2.140682 1.086631 2.469130 7 H 3.420831 3.877949 1.090487 2.143358 4.296186 8 H 2.142583 1.090818 3.888707 3.435207 2.499451 9 S 2.889101 2.494913 3.115994 3.191700 3.536486 10 O 3.951036 3.117211 4.177992 4.433647 4.599897 11 O 2.994912 3.036114 2.204081 2.600627 3.773271 12 C 2.869541 2.518216 1.480483 2.477227 3.957990 13 C 2.472315 1.477948 2.524396 2.883064 3.466878 14 C 4.196776 3.778076 2.443982 3.658668 5.280752 15 H 4.899597 4.230261 3.455335 4.582214 5.975835 16 H 4.846913 4.652708 2.700211 4.017991 5.904371 17 C 3.658415 2.447696 3.782645 4.209728 4.540802 18 H 4.578423 3.457074 4.230714 4.907906 5.521515 19 H 4.025320 2.709646 4.659757 4.864271 4.725040 6 7 8 9 10 6 H 0.000000 7 H 2.505095 0.000000 8 H 4.306793 4.958244 0.000000 9 S 3.941171 3.773126 2.927808 0.000000 10 O 5.284225 4.834898 3.207493 1.418617 0.000000 11 O 3.218419 2.548960 3.829101 1.430196 2.600230 12 C 3.471076 2.198130 3.491670 3.096661 3.690185 13 C 3.968499 3.492629 2.192468 2.786877 3.088555 14 C 4.541188 2.662124 4.664570 4.122247 4.465580 15 H 5.524738 3.741295 4.949011 4.666107 4.701977 16 H 4.718233 2.468726 5.610552 4.765677 5.226707 17 C 5.291368 4.666505 2.654168 3.662012 3.445488 18 H 5.982344 4.950663 3.734028 4.382356 4.041247 19 H 5.919517 5.612487 2.460680 4.064391 3.655032 11 12 13 14 15 11 O 0.000000 12 C 2.627703 0.000000 13 C 3.040703 1.487797 0.000000 14 C 3.530710 1.341839 2.493281 0.000000 15 H 4.316120 2.139479 2.783283 1.080552 0.000000 16 H 3.892921 2.135213 3.491472 1.080610 1.802406 17 C 4.144520 2.491977 1.342480 2.965346 2.733388 18 H 4.690493 2.779898 2.139350 2.731374 2.124068 19 H 4.827216 3.490956 2.136482 4.045690 3.760246 16 17 18 19 16 H 0.000000 17 C 4.045899 0.000000 18 H 3.759211 1.080297 0.000000 19 H 5.126212 1.080376 1.801568 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755814 1.0611185 0.9125087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0249033605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000179 -0.000020 0.000078 Rot= 1.000000 0.000046 -0.000006 -0.000055 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) = 0.300224735713E-02 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.71D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.21D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.50D-08 Max=8.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.98D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098875 -0.000266854 0.000646611 2 6 0.004397203 -0.000738342 0.004254210 3 6 0.006437967 -0.002052878 0.003854088 4 6 0.000562259 -0.000579667 0.000378865 5 1 -0.000175502 -0.000036364 -0.000120087 6 1 -0.000171752 0.000003074 -0.000045345 7 1 0.000868827 -0.000234445 0.000503719 8 1 0.000482058 -0.000046502 0.000426520 9 16 -0.005365469 0.002310012 -0.006242621 10 8 -0.001788490 0.001279707 0.000567476 11 8 -0.007426536 0.000875163 -0.005142772 12 6 0.001993875 -0.000939683 0.001484359 13 6 0.001585756 -0.000790915 0.001259341 14 6 -0.000557648 0.000817003 -0.000443946 15 1 -0.000336315 0.000141821 -0.000239574 16 1 0.000040128 0.000084566 0.000008397 17 6 -0.000254600 0.000098181 -0.000858320 18 1 -0.000196046 0.000055655 -0.000224217 19 1 0.000003161 0.000020469 -0.000066705 ------------------------------------------------------------------- Cartesian Forces: Max 0.007426536 RMS 0.002200633 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 = 0.000000935 at pt 45 Maximum DWI gradient std dev = 0.005974258 at pt 47 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.83023 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174099 -1.272926 1.619068 2 6 0 -0.128388 0.083432 1.573105 3 6 0 1.105643 -1.444455 -0.432818 4 6 0 0.461243 -2.064357 0.588110 5 1 0 -0.761311 -1.798521 2.372066 6 1 0 0.308224 -3.140323 0.599127 7 1 0 1.426758 -1.988778 -1.321547 8 1 0 -0.684771 0.697972 2.282134 9 16 0 -1.608959 0.138872 -0.469133 10 8 0 -1.859529 1.527284 -0.609394 11 8 0 -0.873172 -0.785272 -1.270448 12 6 0 1.494627 -0.019122 -0.351459 13 6 0 0.844226 0.790174 0.714245 14 6 0 2.444103 0.462480 -1.168563 15 1 0 2.806396 1.479812 -1.133326 16 1 0 2.922707 -0.130146 -1.934995 17 6 0 1.159027 2.071728 0.961680 18 1 0 1.891255 2.628592 0.395189 19 1 0 0.697867 2.656342 1.744510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357907 0.000000 3 C 2.424335 2.807312 0.000000 4 C 1.446685 2.435340 1.357139 0.000000 5 H 1.089988 2.140252 3.387957 2.178946 0.000000 6 H 2.181762 3.395860 2.139336 1.086848 2.467317 7 H 3.423800 3.884784 1.090524 2.141197 4.297281 8 H 2.141234 1.090845 3.894424 3.437081 2.499285 9 S 2.900445 2.523074 3.142818 3.202767 3.541809 10 O 3.955742 3.137652 4.201744 4.440707 4.599583 11 O 3.012608 3.065150 2.247633 2.621251 3.782472 12 C 2.870479 2.519651 1.479696 2.476623 3.958927 13 C 2.472261 1.477532 2.525403 2.882869 3.468063 14 C 4.199703 3.778642 2.443194 3.660948 5.284209 15 H 4.902713 4.229374 3.454650 4.585218 5.980282 16 H 4.850517 4.654198 2.699197 4.020701 5.908150 17 C 3.660068 2.446344 3.782990 4.211135 4.544856 18 H 4.580984 3.456050 4.229952 4.909779 5.526615 19 H 4.026812 2.707756 4.660856 4.866031 4.729570 6 7 8 9 10 6 H 0.000000 7 H 2.503231 0.000000 8 H 4.307094 4.966256 0.000000 9 S 3.945870 3.803825 2.955704 0.000000 10 O 5.286420 4.865135 3.229357 1.417796 0.000000 11 O 3.230677 2.596289 3.854393 1.427420 2.599578 12 C 3.471752 2.196639 3.492822 3.109832 3.702467 13 C 3.968546 3.493762 2.191941 2.800481 3.099297 14 C 4.546086 2.658395 4.663970 4.125680 4.468526 15 H 5.530634 3.737639 4.946199 4.662042 4.695488 16 H 4.724242 2.463472 5.611047 4.770442 5.232023 17 C 5.293467 4.666103 2.651489 3.666730 3.446211 18 H 5.985646 4.948035 3.731456 4.381468 4.036142 19 H 5.921576 5.613300 2.456815 4.069314 3.654574 11 12 13 14 15 11 O 0.000000 12 C 2.652922 0.000000 13 C 3.061125 1.487853 0.000000 14 C 3.545642 1.342053 2.492380 0.000000 15 H 4.323034 2.139827 2.781948 1.080492 0.000000 16 H 3.908901 2.135258 3.490780 1.080594 1.802266 17 C 4.156281 2.491709 1.342648 2.962943 2.730062 18 H 4.697964 2.779422 2.139591 2.728187 2.119797 19 H 4.837648 3.490848 2.136692 4.043312 3.756602 16 17 18 19 16 H 0.000000 17 C 4.043456 0.000000 18 H 3.755567 1.080355 0.000000 19 H 5.123786 1.080401 1.801558 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2717420 1.0537270 0.9077605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5475869403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000196 -0.000016 0.000084 Rot= 1.000000 0.000052 -0.000013 -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) = 0.170239726077E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=7.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=3.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.16D-08 Max=8.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.89D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.01D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053258 -0.000317026 0.000602965 2 6 0.004144399 -0.000774389 0.003896463 3 6 0.005863607 -0.001840268 0.003664571 4 6 0.000536699 -0.000551744 0.000443047 5 1 -0.000153123 -0.000031430 -0.000099341 6 1 -0.000135451 -0.000003107 -0.000034409 7 1 0.000824943 -0.000214879 0.000509869 8 1 0.000479162 -0.000056694 0.000412494 9 16 -0.005201926 0.002286079 -0.006101041 10 8 -0.001792269 0.001285328 0.000605901 11 8 -0.006977298 0.000706682 -0.004931482 12 6 0.002092968 -0.000904849 0.001554907 13 6 0.001717442 -0.000793790 0.001361940 14 6 -0.000578544 0.000799830 -0.000462878 15 1 -0.000329892 0.000130992 -0.000229036 16 1 0.000021604 0.000090896 -0.000010090 17 6 -0.000255263 0.000109049 -0.000880045 18 1 -0.000195125 0.000051058 -0.000223103 19 1 -0.000008675 0.000028263 -0.000080733 ------------------------------------------------------------------- Cartesian Forces: Max 0.006977298 RMS 0.002096253 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 = 0.000000516 at pt 34 Maximum DWI gradient std dev = 0.005108594 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 2.13532 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174303 -1.273818 1.621169 2 6 0 -0.114934 0.080746 1.585593 3 6 0 1.124384 -1.450298 -0.420765 4 6 0 0.463136 -2.066201 0.589446 5 1 0 -0.767436 -1.800170 2.368871 6 1 0 0.303180 -3.141373 0.598069 7 1 0 1.458442 -1.997458 -1.303021 8 1 0 -0.666521 0.695781 2.297967 9 16 0 -1.615303 0.141635 -0.476704 10 8 0 -1.863997 1.530503 -0.607852 11 8 0 -0.890162 -0.783549 -1.282393 12 6 0 1.501478 -0.022125 -0.346093 13 6 0 0.850062 0.787433 0.718822 14 6 0 2.442261 0.465071 -1.170229 15 1 0 2.794245 1.486196 -1.142210 16 1 0 2.923206 -0.126619 -1.935887 17 6 0 1.158176 2.072191 0.958799 18 1 0 1.884183 2.630990 0.386143 19 1 0 0.697226 2.657690 1.741115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356331 0.000000 3 C 2.426361 2.811668 0.000000 4 C 1.448673 2.436361 1.355401 0.000000 5 H 1.089913 2.139422 3.388726 2.179778 0.000000 6 H 2.182312 3.395891 2.138255 1.087039 2.465925 7 H 3.426427 3.890827 1.090576 2.139344 4.298401 8 H 2.140013 1.090868 3.899295 3.438563 2.498997 9 S 2.912226 2.551055 3.169111 3.214207 3.547785 10 O 3.960785 3.157882 4.224997 4.448073 4.599642 11 O 3.030427 3.094080 2.290274 2.642043 3.792138 12 C 2.871428 2.520869 1.479004 2.476214 3.959854 13 C 2.472309 1.477132 2.526134 2.882651 3.469099 14 C 4.202624 3.779089 2.442772 3.663432 5.287599 15 H 4.905733 4.228419 3.454260 4.588271 5.984435 16 H 4.854202 4.655547 2.698792 4.023833 5.912068 17 C 3.661968 2.445309 3.783155 4.212575 4.548787 18 H 4.583687 3.455271 4.229102 4.911651 5.531499 19 H 4.028735 2.706369 4.661733 4.867884 4.734113 6 7 8 9 10 6 H 0.000000 7 H 2.501463 0.000000 8 H 4.307404 4.973543 0.000000 9 S 3.951437 3.834896 2.984304 0.000000 10 O 5.289360 4.895750 3.251845 1.417040 0.000000 11 O 3.243384 2.643850 3.880389 1.425107 2.599654 12 C 3.472329 2.195336 3.493804 3.123811 3.715588 13 C 3.968523 3.494795 2.191375 2.815025 3.111003 14 C 4.550713 2.655105 4.663276 4.129094 4.471607 15 H 5.536097 3.734443 4.943327 4.657774 4.689000 16 H 4.730138 2.458879 5.611417 4.774855 5.237084 17 C 5.295507 4.665622 2.649037 3.671498 3.446934 18 H 5.988711 4.945408 3.729101 4.380388 4.030875 19 H 5.923763 5.613967 2.453360 4.073947 3.653500 11 12 13 14 15 11 O 0.000000 12 C 2.678874 0.000000 13 C 3.082406 1.487875 0.000000 14 C 3.560432 1.342250 2.491491 0.000000 15 H 4.329694 2.140112 2.780568 1.080450 0.000000 16 H 3.924333 2.135340 3.490114 1.080573 1.802145 17 C 4.168199 2.491336 1.342805 2.960484 2.726600 18 H 4.705325 2.778787 2.139810 2.724876 2.115332 19 H 4.848044 3.490655 2.136891 4.040873 3.752793 16 17 18 19 16 H 0.000000 17 C 4.040953 0.000000 18 H 3.751773 1.080406 0.000000 19 H 5.121300 1.080419 1.801536 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2679367 1.0462801 0.9029058 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0680962071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000203 -0.000014 0.000085 Rot= 1.000000 0.000057 -0.000019 -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) = 0.476519003428E-03 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.72D-06 Max=6.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.88D-08 Max=7.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.82D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=2.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001028 -0.000338599 0.000557657 2 6 0.003845159 -0.000782895 0.003526458 3 6 0.005299738 -0.001639103 0.003438634 4 6 0.000531703 -0.000516381 0.000483712 5 1 -0.000132076 -0.000026496 -0.000082994 6 1 -0.000104258 -0.000006894 -0.000025065 7 1 0.000764219 -0.000192061 0.000500376 8 1 0.000461289 -0.000063686 0.000387685 9 16 -0.004957541 0.002217960 -0.005868082 10 8 -0.001756868 0.001248483 0.000623750 11 8 -0.006496636 0.000582551 -0.004654524 12 6 0.002122572 -0.000853521 0.001572612 13 6 0.001782011 -0.000769156 0.001411458 14 6 -0.000586333 0.000746304 -0.000462352 15 1 -0.000314665 0.000116068 -0.000213287 16 1 0.000003260 0.000091561 -0.000025656 17 6 -0.000252567 0.000108058 -0.000865849 18 1 -0.000188135 0.000044487 -0.000214079 19 1 -0.000019845 0.000033321 -0.000090454 ------------------------------------------------------------------- Cartesian Forces: Max 0.006496636 RMS 0.001972431 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 = 0.000000257 at pt 34 Maximum DWI gradient std dev = 0.004734401 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 2.44043 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174307 -1.274895 1.623233 2 6 0 -0.101627 0.077934 1.597646 3 6 0 1.142511 -1.455817 -0.408731 4 6 0 0.465131 -2.068057 0.591080 5 1 0 -0.773078 -1.801689 2.366011 6 1 0 0.299041 -3.142484 0.597303 7 1 0 1.489908 -2.005976 -1.284015 8 1 0 -0.647935 0.693272 2.313848 9 16 0 -1.621756 0.144498 -0.484449 10 8 0 -1.868654 1.533819 -0.606174 11 8 0 -0.907061 -0.782017 -1.294438 12 6 0 1.508823 -0.025159 -0.340338 13 6 0 0.856433 0.784592 0.723829 14 6 0 2.440294 0.467613 -1.171996 15 1 0 2.781989 1.492366 -1.151046 16 1 0 2.923020 -0.122903 -1.937404 17 6 0 1.157284 2.072683 0.955820 18 1 0 1.876998 2.633303 0.376946 19 1 0 0.696106 2.659301 1.737179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355021 0.000000 3 C 2.428090 2.815284 0.000000 4 C 1.450285 2.437143 1.353995 0.000000 5 H 1.089843 2.138741 3.389440 2.180480 0.000000 6 H 2.182769 3.395927 2.137380 1.087207 2.464853 7 H 3.428729 3.896105 1.090633 2.137757 4.299480 8 H 2.138913 1.090888 3.903423 3.439735 2.498641 9 S 2.924399 2.578826 3.194982 3.226028 3.554296 10 O 3.966099 3.177863 4.247826 4.455725 4.599977 11 O 3.048387 3.122882 2.332216 2.663079 3.802179 12 C 2.872347 2.521896 1.478393 2.475937 3.960740 13 C 2.472415 1.476754 2.526651 2.882420 3.470003 14 C 4.205446 3.779435 2.442621 3.665969 5.290840 15 H 4.908568 4.227431 3.454085 4.591236 5.988238 16 H 4.857845 4.656759 2.698836 4.027167 5.915982 17 C 3.663993 2.444549 3.783190 4.214005 4.552548 18 H 4.586403 3.454704 4.228199 4.913452 5.536103 19 H 4.030943 2.705421 4.662446 4.869785 4.738603 6 7 8 9 10 6 H 0.000000 7 H 2.499835 0.000000 8 H 4.307704 4.980053 0.000000 9 S 3.957764 3.866043 3.013295 0.000000 10 O 5.292927 4.926414 3.274631 1.416330 0.000000 11 O 3.256558 2.691402 3.906834 1.423130 2.600282 12 C 3.472818 2.194202 3.494632 3.138483 3.729401 13 C 3.968453 3.495711 2.190805 2.830385 3.123516 14 C 4.555018 2.652249 4.662530 4.132477 4.474816 15 H 5.541082 3.731695 4.940488 4.653393 4.682637 16 H 4.735808 2.454932 5.611685 4.778867 5.241855 17 C 5.297460 4.665078 2.646853 3.676321 3.447681 18 H 5.991513 4.942827 3.727010 4.379205 4.025581 19 H 5.926018 5.614494 2.450360 4.078278 3.651850 11 12 13 14 15 11 O 0.000000 12 C 2.705483 0.000000 13 C 3.104445 1.487870 0.000000 14 C 3.575102 1.342429 2.490630 0.000000 15 H 4.336181 2.140346 2.779184 1.080422 0.000000 16 H 3.939208 2.135446 3.489483 1.080548 1.802038 17 C 4.180250 2.490892 1.342948 2.958034 2.723109 18 H 4.712634 2.778033 2.140003 2.721532 2.110808 19 H 4.858345 3.490403 2.137082 4.038439 3.748933 16 17 18 19 16 H 0.000000 17 C 4.038461 0.000000 18 H 3.747940 1.080453 0.000000 19 H 5.118825 1.080430 1.801504 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2642034 1.0387841 0.8979638 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5882876728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000204 -0.000014 0.000085 Rot= 1.000000 0.000061 -0.000024 -0.000072 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) = -0.667521111041E-03 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.50D-06 Max=6.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.63D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.75D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.64D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056535 -0.000338585 0.000514397 2 6 0.003527530 -0.000768743 0.003166646 3 6 0.004774861 -0.001456508 0.003197312 4 6 0.000545393 -0.000476799 0.000508498 5 1 -0.000112450 -0.000021833 -0.000070113 6 1 -0.000077439 -0.000008950 -0.000016811 7 1 0.000696475 -0.000168932 0.000480163 8 1 0.000433777 -0.000067656 0.000357017 9 16 -0.004676248 0.002121427 -0.005573912 10 8 -0.001694178 0.001185963 0.000622965 11 8 -0.006022886 0.000495748 -0.004355749 12 6 0.002097323 -0.000792750 0.001548372 13 6 0.001789635 -0.000725149 0.001415429 14 6 -0.000579927 0.000666901 -0.000445536 15 1 -0.000294062 0.000099126 -0.000195223 16 1 -0.000012616 0.000087310 -0.000036854 17 6 -0.000245494 0.000096973 -0.000821770 18 1 -0.000177105 0.000037144 -0.000199465 19 1 -0.000029123 0.000035313 -0.000095365 ------------------------------------------------------------------- Cartesian Forces: Max 0.006022886 RMS 0.001840877 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 = 0.000000100 at pt 33 Maximum DWI gradient std dev = 0.004684039 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 2.74555 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174065 -1.276092 1.625277 2 6 0 -0.088500 0.075031 1.609285 3 6 0 1.160133 -1.461066 -0.396719 4 6 0 0.467328 -2.069911 0.592989 5 1 0 -0.778248 -1.803088 2.363419 6 1 0 0.295759 -3.143639 0.596837 7 1 0 1.520936 -2.014272 -1.264701 8 1 0 -0.629263 0.690495 2.329598 9 16 0 -1.628311 0.147444 -0.492342 10 8 0 -1.873471 1.537199 -0.604388 11 8 0 -0.923945 -0.780596 -1.306593 12 6 0 1.516570 -0.028202 -0.334266 13 6 0 0.863241 0.781694 0.729181 14 6 0 2.438234 0.470024 -1.173824 15 1 0 2.769764 1.498209 -1.159776 16 1 0 2.922190 -0.119162 -1.939443 17 6 0 1.156363 2.073173 0.952824 18 1 0 1.869802 2.635490 0.367780 19 1 0 0.694531 2.661087 1.732830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353924 0.000000 3 C 2.429561 2.818285 0.000000 4 C 1.451603 2.437740 1.352847 0.000000 5 H 1.089777 2.138177 3.390082 2.181071 0.000000 6 H 2.183153 3.395960 2.136667 1.087356 2.464017 7 H 3.430731 3.900675 1.090692 2.136399 4.300477 8 H 2.137929 1.090904 3.906912 3.440663 2.498259 9 S 2.936937 2.606357 3.220539 3.238258 3.561257 10 O 3.971649 3.197562 4.270301 4.463664 4.600533 11 O 3.066545 3.151572 2.373666 2.684471 3.812572 12 C 2.873201 2.522756 1.477853 2.475740 3.961554 13 C 2.472544 1.476403 2.527009 2.882178 3.470780 14 C 4.208086 3.779695 2.442651 3.668429 5.293853 15 H 4.911150 4.226442 3.454053 4.594005 5.991649 16 H 4.861328 4.657836 2.699176 4.030507 5.919752 17 C 3.666034 2.444012 3.783137 4.215376 4.556083 18 H 4.589026 3.454306 4.227276 4.915125 5.540371 19 H 4.033287 2.704826 4.663037 4.871673 4.742950 6 7 8 9 10 6 H 0.000000 7 H 2.498370 0.000000 8 H 4.307982 4.985791 0.000000 9 S 3.964793 3.897091 3.042426 0.000000 10 O 5.297050 4.956910 3.297459 1.415654 0.000000 11 O 3.270274 2.738824 3.933552 1.421406 2.601320 12 C 3.473224 2.193217 3.495325 3.153746 3.743771 13 C 3.968349 3.496506 2.190256 2.846441 3.136684 14 C 4.558947 2.649796 4.661771 4.135851 4.478161 15 H 5.545552 3.729357 4.937765 4.648989 4.676496 16 H 4.741131 2.451577 5.611870 4.782494 5.246358 17 C 5.299292 4.664497 2.644951 3.681216 3.448489 18 H 5.994031 4.940342 3.725193 4.378011 4.020380 19 H 5.928266 5.614901 2.447814 4.082327 3.649706 11 12 13 14 15 11 O 0.000000 12 C 2.732696 0.000000 13 C 3.127165 1.487848 0.000000 14 C 3.589697 1.342591 2.489813 0.000000 15 H 4.342579 2.140536 2.777838 1.080405 0.000000 16 H 3.953574 2.135564 3.488892 1.080521 1.801944 17 C 4.192451 2.490407 1.343076 2.955657 2.719692 18 H 4.719977 2.777210 2.140171 2.718253 2.106363 19 H 4.868546 3.490116 2.137262 4.036074 3.745137 16 17 18 19 16 H 0.000000 17 C 4.036048 0.000000 18 H 3.744182 1.080496 0.000000 19 H 5.116429 1.080436 1.801467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2605703 1.0312343 0.8929454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1090600293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000203 -0.000017 0.000085 Rot= 1.000000 0.000063 -0.000028 -0.000074 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) = -0.172752939716E-02 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.45D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.42D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.69D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117813 -0.000324284 0.000475805 2 6 0.003208223 -0.000737364 0.002826796 3 6 0.004297505 -0.001293292 0.002952953 4 6 0.000573958 -0.000435793 0.000524115 5 1 -0.000094008 -0.000017644 -0.000059531 6 1 -0.000053916 -0.000009952 -0.000009067 7 1 0.000627838 -0.000147046 0.000453275 8 1 0.000400632 -0.000069013 0.000323762 9 16 -0.004385642 0.002007091 -0.005241668 10 8 -0.001613219 0.001109604 0.000606352 11 8 -0.005575571 0.000438505 -0.004060289 12 6 0.002030865 -0.000727326 0.001492277 13 6 0.001751998 -0.000668995 0.001382584 14 6 -0.000558997 0.000571896 -0.000415805 15 1 -0.000270564 0.000081645 -0.000176644 16 1 -0.000024720 0.000079327 -0.000043318 17 6 -0.000232824 0.000078285 -0.000754691 18 1 -0.000163548 0.000029876 -0.000181253 19 1 -0.000035821 0.000034481 -0.000095655 ------------------------------------------------------------------- Cartesian Forces: Max 0.005575571 RMS 0.001708503 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 = 0.000000008 at pt 19 Maximum DWI gradient std dev = 0.004814752 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 3.05067 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173527 -1.277362 1.627324 2 6 0 -0.075588 0.072069 1.620519 3 6 0 1.177341 -1.466088 -0.384737 4 6 0 0.469822 -2.071756 0.595170 5 1 0 -0.782921 -1.804376 2.361064 6 1 0 0.293342 -3.144827 0.596708 7 1 0 1.551395 -2.022313 -1.245216 8 1 0 -0.610712 0.687505 2.345074 9 16 0 -1.634977 0.150460 -0.500356 10 8 0 -1.878424 1.540618 -0.602522 11 8 0 -0.940892 -0.779219 -1.318891 12 6 0 1.524630 -0.031236 -0.327950 13 6 0 0.870387 0.778780 0.734795 14 6 0 2.436126 0.472233 -1.175671 15 1 0 2.757682 1.503640 -1.168364 16 1 0 2.920811 -0.115553 -1.941867 17 6 0 1.155436 2.073630 0.949891 18 1 0 1.862688 2.637523 0.358809 19 1 0 0.692560 2.662948 1.728221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352997 0.000000 3 C 2.430812 2.820781 0.000000 4 C 1.452688 2.438196 1.351900 0.000000 5 H 1.089716 2.137703 3.390646 2.181568 0.000000 6 H 2.183475 3.395985 2.136083 1.087487 2.463351 7 H 3.432461 3.904605 1.090746 2.135243 4.301369 8 H 2.137053 1.090916 3.909854 3.441401 2.497876 9 S 2.949836 2.633620 3.245878 3.250938 3.568629 10 O 3.977423 3.216950 4.292482 4.471909 4.601299 11 O 3.084992 3.180185 2.414817 2.706362 3.823345 12 C 2.873963 2.523470 1.477374 2.475579 3.962274 13 C 2.472667 1.476082 2.527252 2.881928 3.471437 14 C 4.210481 3.779883 2.442786 3.670709 5.296575 15 H 4.913433 4.225480 3.454104 4.596500 5.994640 16 H 4.864550 4.658777 2.699683 4.033687 5.923257 17 C 3.667997 2.443647 3.783030 4.216648 4.559339 18 H 4.591472 3.454038 4.226367 4.916630 5.544253 19 H 4.035632 2.704497 4.663533 4.873484 4.747054 6 7 8 9 10 6 H 0.000000 7 H 2.497082 0.000000 8 H 4.308232 4.990791 0.000000 9 S 3.972515 3.927941 3.071483 0.000000 10 O 5.301708 4.987102 3.320124 1.415006 0.000000 11 O 3.284654 2.786073 3.960421 1.419879 2.602651 12 C 3.473544 2.192369 3.495902 3.169520 3.758576 13 C 3.968216 3.497190 2.189745 2.863081 3.150362 14 C 4.562452 2.647705 4.661031 4.139259 4.481662 15 H 5.549477 3.727382 4.935221 4.644651 4.670656 16 H 4.745993 2.448746 5.611989 4.785804 5.250657 17 C 5.300966 4.663907 2.643323 3.686218 3.449405 18 H 5.996249 4.938002 3.723644 4.376906 4.015380 19 H 5.930425 5.615211 2.445690 4.086145 3.647184 11 12 13 14 15 11 O 0.000000 12 C 2.760479 0.000000 13 C 3.150511 1.487813 0.000000 14 C 3.604289 1.342735 2.489054 0.000000 15 H 4.348972 2.140691 2.776566 1.080394 0.000000 16 H 3.967531 2.135687 3.488351 1.080494 1.801861 17 C 4.204844 2.489908 1.343189 2.953414 2.716448 18 H 4.727459 2.776363 2.140315 2.715132 2.102134 19 H 4.878686 3.489815 2.137430 4.033838 3.741515 16 17 18 19 16 H 0.000000 17 C 4.033775 0.000000 18 H 3.740610 1.080536 0.000000 19 H 5.114169 1.080439 1.801426 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2570582 1.0236185 0.8878550 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6306288031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000202 -0.000023 0.000087 Rot= 1.000000 0.000065 -0.000030 -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) = -0.270465004695E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.90D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.22D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.63D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181005 -0.000302132 0.000443682 2 6 0.002896987 -0.000693843 0.002510356 3 6 0.003866995 -0.001147747 0.002712718 4 6 0.000613044 -0.000395806 0.000535693 5 1 -0.000076540 -0.000014076 -0.000050310 6 1 -0.000032811 -0.000010462 -0.000001406 7 1 0.000561721 -0.000127067 0.000422658 8 1 0.000364626 -0.000068204 0.000289949 9 16 -0.004101928 0.001882220 -0.004889517 10 8 -0.001520866 0.001027242 0.000577115 11 8 -0.005163169 0.000403825 -0.003780793 12 6 0.001934928 -0.000660560 0.001413197 13 6 0.001680465 -0.000606644 0.001321644 14 6 -0.000524239 0.000470373 -0.000376404 15 1 -0.000245821 0.000064635 -0.000158504 16 1 -0.000032592 0.000068935 -0.000045450 17 6 -0.000213596 0.000054734 -0.000671610 18 1 -0.000148494 0.000023160 -0.000161042 19 1 -0.000039715 0.000031417 -0.000091974 ------------------------------------------------------------------- Cartesian Forces: Max 0.005163169 RMS 0.001579427 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 = 0.000000048 at pt 70 Maximum DWI gradient std dev = 0.005027556 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 3.35579 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172641 -1.278670 1.629403 2 6 0 -0.062925 0.069080 1.631350 3 6 0 1.194204 -1.470911 -0.372793 4 6 0 0.472707 -2.073589 0.597634 5 1 0 -0.787046 -1.805568 2.358950 6 1 0 0.291839 -3.146048 0.596979 7 1 0 1.581199 -2.030081 -1.225669 8 1 0 -0.592461 0.684352 2.360148 9 16 0 -1.641768 0.153533 -0.508463 10 8 0 -1.883490 1.544060 -0.600607 11 8 0 -0.957983 -0.777830 -1.331376 12 6 0 1.532924 -0.034244 -0.321459 13 6 0 0.877781 0.775883 0.740588 14 6 0 2.434025 0.474182 -1.177493 15 1 0 2.745843 1.508594 -1.176782 16 1 0 2.919012 -0.112214 -1.944526 17 6 0 1.154534 2.074026 0.947098 18 1 0 1.855743 2.639386 0.350184 19 1 0 0.690277 2.664788 1.723510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352209 0.000000 3 C 2.431874 2.822859 0.000000 4 C 1.453587 2.438544 1.351113 0.000000 5 H 1.089658 2.137301 3.391130 2.181982 0.000000 6 H 2.183745 3.396002 2.135604 1.087604 2.462807 7 H 3.433949 3.907963 1.090795 2.134263 4.302148 8 H 2.136280 1.090924 3.912326 3.441987 2.497511 9 S 2.963108 2.660578 3.271079 3.264127 3.576406 10 O 3.983435 3.235993 4.314411 4.480494 4.602301 11 O 3.103839 3.208758 2.455840 2.728910 3.834576 12 C 2.874615 2.524059 1.476949 2.475423 3.962883 13 C 2.472764 1.475789 2.527414 2.881667 3.471977 14 C 4.212583 3.780009 2.442966 3.672735 5.298960 15 H 4.915390 4.224570 3.454191 4.598666 5.997197 16 H 4.867433 4.659582 2.700253 4.036580 5.926400 17 C 3.669809 2.443403 3.782891 4.217786 4.562270 18 H 4.593681 3.453860 4.225502 4.917941 5.547710 19 H 4.037864 2.704350 4.663951 4.875156 4.750826 6 7 8 9 10 6 H 0.000000 7 H 2.495972 0.000000 8 H 4.308446 4.995100 0.000000 9 S 3.980963 3.958543 3.100281 0.000000 10 O 5.306918 5.016897 3.342442 1.414386 0.000000 11 O 3.299859 2.833153 3.987346 1.418514 2.604181 12 C 3.473780 2.191642 3.496378 3.185733 3.773705 13 C 3.968059 3.497770 2.189284 2.880204 3.164414 14 C 4.565498 2.645934 4.660332 4.142765 4.485350 15 H 5.552842 3.725722 4.932903 4.640471 4.665186 16 H 4.750309 2.446368 5.612057 4.788905 5.254844 17 C 5.302452 4.663331 2.641949 3.691376 3.450484 18 H 5.998162 4.935849 3.722340 4.375994 4.010686 19 H 5.932422 5.615442 2.443942 4.089809 3.644424 11 12 13 14 15 11 O 0.000000 12 C 2.788812 0.000000 13 C 3.174443 1.487771 0.000000 14 C 3.618968 1.342860 2.488364 0.000000 15 H 4.355452 2.140817 2.775398 1.080389 0.000000 16 H 3.981217 2.135806 3.487862 1.080469 1.801787 17 C 4.217494 2.489421 1.343285 2.951353 2.713457 18 H 4.735194 2.775538 2.140437 2.712253 2.098236 19 H 4.888835 3.489516 2.137582 4.031778 3.738159 16 17 18 19 16 H 0.000000 17 C 4.031690 0.000000 18 H 3.737317 1.080570 0.000000 19 H 5.112092 1.080439 1.801383 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2536811 1.0159204 0.8826913 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1527581630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000204 -0.000031 0.000092 Rot= 1.000000 0.000067 -0.000031 -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) = -0.360199583196E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.71D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.91D-06 Max=6.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.37D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.05D-08 Max=7.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.58D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=2.84D-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 0.000244256 -0.000277188 0.000418992 2 6 0.002599360 -0.000642497 0.002217935 3 6 0.003479053 -0.001017520 0.002480605 4 6 0.000658418 -0.000358800 0.000546624 5 1 -0.000059968 -0.000011233 -0.000041793 6 1 -0.000013575 -0.000010891 0.000006378 7 1 0.000499789 -0.000109182 0.000390276 8 1 0.000327599 -0.000065648 0.000256798 9 16 -0.003833743 0.001752003 -0.004531658 10 8 -0.001422392 0.000943869 0.000538506 11 8 -0.004787673 0.000385742 -0.003522157 12 6 0.001819186 -0.000594804 0.001318752 13 6 0.001585169 -0.000542700 0.001240705 14 6 -0.000477325 0.000369691 -0.000330303 15 1 -0.000220864 0.000048787 -0.000141201 16 1 -0.000036391 0.000057382 -0.000044079 17 6 -0.000187381 0.000028909 -0.000579078 18 1 -0.000132603 0.000017214 -0.000140083 19 1 -0.000040914 0.000026865 -0.000085221 ------------------------------------------------------------------- Cartesian Forces: Max 0.004787673 RMS 0.001456105 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 = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005258982 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 3.66091 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171349 -1.279997 1.631551 2 6 0 -0.050552 0.066091 1.641766 3 6 0 1.210768 -1.475556 -0.360906 4 6 0 0.476074 -2.075411 0.600411 5 1 0 -0.790552 -1.806679 2.357106 6 1 0 0.291331 -3.147313 0.597731 7 1 0 1.610285 -2.037565 -1.206159 8 1 0 -0.574677 0.681088 2.374700 9 16 0 -1.648703 0.156648 -0.516641 10 8 0 -1.888648 1.547514 -0.598672 11 8 0 -0.975294 -0.776376 -1.344096 12 6 0 1.541377 -0.037209 -0.314861 13 6 0 0.885337 0.773029 0.746483 14 6 0 2.431992 0.475830 -1.179246 15 1 0 2.734343 1.513029 -1.184998 16 1 0 2.916946 -0.109251 -1.947270 17 6 0 1.153700 2.074334 0.944518 18 1 0 1.849064 2.641066 0.342038 19 1 0 0.687787 2.666519 1.718850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351537 0.000000 3 C 2.432771 2.824589 0.000000 4 C 1.454335 2.438809 1.350457 0.000000 5 H 1.089604 2.136956 3.391536 2.182323 0.000000 6 H 2.183969 3.396006 2.135210 1.087709 2.462350 7 H 3.435219 3.910809 1.090835 2.133439 4.302811 8 H 2.135602 1.090926 3.914392 3.442450 2.497178 9 S 2.976785 2.687194 3.296198 3.277891 3.584619 10 O 3.989715 3.254654 4.336112 4.489465 4.603590 11 O 3.123209 3.237325 2.496874 2.752284 3.846368 12 C 2.875148 2.524539 1.476573 2.475250 3.963373 13 C 2.472821 1.475527 2.527519 2.881396 3.472406 14 C 4.214367 3.780082 2.443149 3.674456 5.300983 15 H 4.917010 4.223726 3.454280 4.600475 5.999320 16 H 4.869925 4.660254 2.700811 4.039099 5.929119 17 C 3.671418 2.443239 3.782738 4.218764 4.564842 18 H 4.595612 3.453741 4.224705 4.919046 5.550721 19 H 4.039892 2.704313 4.664299 4.876641 4.754193 6 7 8 9 10 6 H 0.000000 7 H 2.495035 0.000000 8 H 4.308624 4.998768 0.000000 9 S 3.990202 3.988861 3.128645 0.000000 10 O 5.312728 5.046222 3.364246 1.413793 0.000000 11 O 3.316078 2.880076 4.014242 1.417285 2.605827 12 C 3.473930 2.191024 3.496766 3.202329 3.789059 13 C 3.967877 3.498257 2.188877 2.897717 3.178719 14 C 4.568067 2.644444 4.659690 4.146444 4.489265 15 H 5.555647 3.724336 4.930840 4.636547 4.660152 16 H 4.754020 2.444382 5.612084 4.791926 5.259022 17 C 5.303728 4.662789 2.640803 3.696751 3.451791 18 H 5.999770 4.933916 3.721255 4.375390 4.006405 19 H 5.934199 5.615611 2.442517 4.093416 3.641579 11 12 13 14 15 11 O 0.000000 12 C 2.817681 0.000000 13 C 3.198925 1.487725 0.000000 14 C 3.633839 1.342968 2.487750 0.000000 15 H 4.362120 2.140921 2.774355 1.080385 0.000000 16 H 3.994797 2.135916 3.487428 1.080445 1.801720 17 C 4.230475 2.488964 1.343366 2.949512 2.710781 18 H 4.743306 2.774769 2.140539 2.709679 2.094762 19 H 4.899082 3.489232 2.137716 4.029929 3.735139 16 17 18 19 16 H 0.000000 17 C 4.029828 0.000000 18 H 3.734374 1.080601 0.000000 19 H 5.110233 1.080439 1.801339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2504479 1.0081229 0.8774492 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6749543274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000210 -0.000041 0.000101 Rot= 1.000000 0.000068 -0.000031 -0.000074 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) = -0.442383677807E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.81D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.73D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.29D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.89D-08 Max=7.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.53D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.83D-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 0.000305775 -0.000253066 0.000401879 2 6 0.002318444 -0.000586765 0.001949115 3 6 0.003128562 -0.000900370 0.002258681 4 6 0.000706148 -0.000326143 0.000558708 5 1 -0.000044332 -0.000009167 -0.000033597 6 1 0.000004039 -0.000011487 0.000014336 7 1 0.000442705 -0.000093350 0.000357354 8 1 0.000290768 -0.000061714 0.000225056 9 16 -0.003584894 0.001620298 -0.004178967 10 8 -0.001321862 0.000862536 0.000493585 11 8 -0.004447314 0.000379261 -0.003284736 12 6 0.001691386 -0.000531766 0.001215370 13 6 0.001474686 -0.000480516 0.001146921 14 6 -0.000420674 0.000275308 -0.000280160 15 1 -0.000196330 0.000034556 -0.000124836 16 1 -0.000036660 0.000045705 -0.000040171 17 6 -0.000154404 0.000003029 -0.000482845 18 1 -0.000116306 0.000012100 -0.000119330 19 1 -0.000039738 0.000021553 -0.000076363 ------------------------------------------------------------------- Cartesian Forces: Max 0.004447314 RMS 0.001339962 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005466210 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 3.96603 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169600 -1.281335 1.633812 2 6 0 -0.038510 0.063130 1.651749 3 6 0 1.227055 -1.480036 -0.349098 4 6 0 0.480003 -2.077233 0.603537 5 1 0 -0.793361 -1.807733 2.355582 6 1 0 0.291910 -3.148640 0.599059 7 1 0 1.638590 -2.044755 -1.186784 8 1 0 -0.557515 0.677767 2.388613 9 16 0 -1.655807 0.159794 -0.524868 10 8 0 -1.893881 1.550970 -0.596746 11 8 0 -0.992890 -0.774814 -1.357094 12 6 0 1.549922 -0.040117 -0.308219 13 6 0 0.892975 0.770240 0.752407 14 6 0 2.430095 0.477148 -1.180882 15 1 0 2.723277 1.516919 -1.192968 16 1 0 2.914772 -0.106742 -1.949957 17 6 0 1.152988 2.074531 0.942215 18 1 0 1.842751 2.642551 0.334488 19 1 0 0.685207 2.668069 1.714382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350960 0.000000 3 C 2.433527 2.826022 0.000000 4 C 1.454958 2.439007 1.349905 0.000000 5 H 1.089553 2.136658 3.391867 2.182601 0.000000 6 H 2.184155 3.395998 2.134886 1.087802 2.461954 7 H 3.436295 3.913197 1.090865 2.132751 4.303362 8 H 2.135014 1.090923 3.916103 3.442813 2.496883 9 S 2.990914 2.713421 3.321270 3.292305 3.593322 10 O 3.996309 3.272888 4.357587 4.498873 4.605244 11 O 3.143229 3.265904 2.538021 2.776650 3.858847 12 C 2.875562 2.524925 1.476238 2.475048 3.963745 13 C 2.472832 1.475292 2.527580 2.881112 3.472729 14 C 4.215825 3.780109 2.443305 3.675850 5.302634 15 H 4.918297 4.222959 3.454350 4.601916 6.001022 16 H 4.872003 4.660795 2.701310 4.041196 5.931381 17 C 3.672789 2.443121 3.782581 4.219568 4.567040 18 H 4.597247 3.453655 4.223990 4.919942 5.553282 19 H 4.041655 2.704329 4.664581 4.877906 4.757111 6 7 8 9 10 6 H 0.000000 7 H 2.494263 0.000000 8 H 4.308761 5.001846 0.000000 9 S 4.000319 4.018858 3.156409 0.000000 10 O 5.319208 5.075011 3.385370 1.413229 0.000000 11 O 3.333511 2.926848 4.041023 1.416175 2.607525 12 C 3.473998 2.190505 3.497077 3.219254 3.804547 13 C 3.967672 3.498657 2.188526 2.915539 3.193168 14 C 4.570160 2.643200 4.659116 4.150381 4.493448 15 H 5.557909 3.723184 4.929046 4.632982 4.655619 16 H 4.757103 2.442737 5.612078 4.795009 5.263300 17 C 5.304784 4.662292 2.639856 3.702415 3.453393 18 H 6.001083 4.932219 3.720361 4.375212 4.002644 19 H 5.935717 5.615729 2.441362 4.097076 3.638807 11 12 13 14 15 11 O 0.000000 12 C 2.847071 0.000000 13 C 3.223922 1.487677 0.000000 14 C 3.649012 1.343060 2.487217 0.000000 15 H 4.369082 2.141005 2.773449 1.080382 0.000000 16 H 4.008444 2.136015 3.487052 1.080423 1.801659 17 C 4.243864 2.488549 1.343432 2.947911 2.708458 18 H 4.751915 2.774082 2.140626 2.707451 2.091768 19 H 4.909523 3.488971 2.137830 4.028315 3.732500 16 17 18 19 16 H 0.000000 17 C 4.028212 0.000000 18 H 3.731826 1.080626 0.000000 19 H 5.108611 1.080439 1.801296 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2473631 1.0002108 0.8721217 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1966326715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000220 -0.000053 0.000114 Rot= 1.000000 0.000068 -0.000030 -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) = -0.517510298124E-02 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.21D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.74D-08 Max=7.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.48D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.87D-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 0.000363874 -0.000232003 0.000391793 2 6 0.002056021 -0.000529303 0.001703288 3 6 0.002810761 -0.000794546 0.002047941 4 6 0.000752688 -0.000298541 0.000572404 5 1 -0.000029737 -0.000007877 -0.000025553 6 1 0.000020080 -0.000012359 0.000022347 7 1 0.000390609 -0.000079445 0.000324634 8 1 0.000254975 -0.000056739 0.000195201 9 16 -0.003356184 0.001490040 -0.003839531 10 8 -0.001222388 0.000785009 0.000445072 11 8 -0.004138296 0.000380267 -0.003066428 12 6 0.001557597 -0.000472651 0.001108303 13 6 0.001356000 -0.000422346 0.001046342 14 6 -0.000357156 0.000190860 -0.000228311 15 1 -0.000172621 0.000022218 -0.000109404 16 1 -0.000034135 0.000034682 -0.000034650 17 6 -0.000115542 -0.000021164 -0.000387643 18 1 -0.000099925 0.000007796 -0.000099492 19 1 -0.000036622 0.000016102 -0.000066311 ------------------------------------------------------------------- Cartesian Forces: Max 0.004138296 RMS 0.001231745 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 = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.005617582 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 4.27114 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167339 -1.282685 1.636232 2 6 0 -0.026846 0.060217 1.661274 3 6 0 1.243067 -1.484354 -0.337399 4 6 0 0.484570 -2.079065 0.607054 5 1 0 -0.795389 -1.808757 2.354441 6 1 0 0.293676 -3.150056 0.601059 7 1 0 1.666047 -2.051635 -1.167648 8 1 0 -0.541126 0.674441 2.401777 9 16 0 -1.663100 0.162959 -0.533129 10 8 0 -1.899173 1.554423 -0.594857 11 8 0 -1.010824 -0.773108 -1.370404 12 6 0 1.558493 -0.042955 -0.301592 13 6 0 0.900626 0.767533 0.758296 14 6 0 2.428402 0.478125 -1.182358 15 1 0 2.712741 1.520255 -1.200637 16 1 0 2.912648 -0.104729 -1.952463 17 6 0 1.152456 2.074601 0.940241 18 1 0 1.836914 2.643829 0.327631 19 1 0 0.682664 2.669386 1.710225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350463 0.000000 3 C 2.434160 2.827202 0.000000 4 C 1.455478 2.439151 1.349440 0.000000 5 H 1.089506 2.136399 3.392129 2.182824 0.000000 6 H 2.184306 3.395975 2.134621 1.087886 2.461604 7 H 3.437198 3.915177 1.090887 2.132183 4.303808 8 H 2.134506 1.090916 3.917502 3.443092 2.496630 9 S 3.005547 2.739213 3.346305 3.307442 3.602589 10 O 4.003272 3.290651 4.378826 4.508775 4.607350 11 O 3.164015 3.294497 2.579340 2.802154 3.872137 12 C 2.875863 2.525231 1.475942 2.474812 3.964004 13 C 2.472795 1.475083 2.527609 2.880816 3.472955 14 C 4.216962 3.780097 2.443419 3.676914 5.303923 15 H 4.919264 4.222273 3.454388 4.602999 6.002323 16 H 4.873667 4.661215 2.701722 4.042857 5.933184 17 C 3.673912 2.443028 3.782425 4.220194 4.568865 18 H 4.598584 3.453586 4.223364 4.920634 5.555402 19 H 4.043123 2.704360 4.664801 4.878936 4.759561 6 7 8 9 10 6 H 0.000000 7 H 2.493643 0.000000 8 H 4.308858 5.004388 0.000000 9 S 4.011411 4.048489 3.183412 0.000000 10 O 5.326436 5.103189 3.405653 1.412697 0.000000 11 O 3.352352 2.973446 4.067599 1.415173 2.609221 12 C 3.473991 2.190072 3.497322 3.236461 3.820088 13 C 3.967445 3.498977 2.188229 2.933596 3.207661 14 C 4.571797 2.642175 4.658611 4.154663 4.497941 15 H 5.559657 3.722238 4.927519 4.629883 4.651654 16 H 4.759570 2.441392 5.612046 4.798296 5.267779 17 C 5.305619 4.661845 2.639082 3.708444 3.455365 18 H 6.002120 4.930764 3.719629 4.375582 3.999516 19 H 5.936957 5.615802 2.440432 4.100905 3.636266 11 12 13 14 15 11 O 0.000000 12 C 2.876956 0.000000 13 C 3.249397 1.487630 0.000000 14 C 3.664591 1.343136 2.486764 0.000000 15 H 4.376446 2.141074 2.772683 1.080379 0.000000 16 H 4.022333 2.136100 3.486730 1.080404 1.801604 17 C 4.257736 2.488185 1.343484 2.946558 2.706502 18 H 4.761133 2.773490 2.140699 2.705586 2.089281 19 H 4.920258 3.488736 2.137924 4.026942 3.730260 16 17 18 19 16 H 0.000000 17 C 4.026847 0.000000 18 H 3.729691 1.080645 0.000000 19 H 5.107232 1.080439 1.801253 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2444274 0.9921729 0.8667012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7172581715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000235 -0.000067 0.000130 Rot= 1.000000 0.000068 -0.000029 -0.000072 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) = -0.586105988481E-02 A.U. after 14 cycles NFock= 13 Conv=0.36D-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=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=7.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.41D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.28D-06 Max=1.38D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.15D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.61D-08 Max=7.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.44D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.74D-09 Max=2.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000417010 -0.000215059 0.000387630 2 6 0.001813218 -0.000472167 0.001479970 3 6 0.002521707 -0.000698729 0.001848863 4 6 0.000794889 -0.000276080 0.000587139 5 1 -0.000016315 -0.000007302 -0.000017643 6 1 0.000034459 -0.000013493 0.000030197 7 1 0.000343408 -0.000067347 0.000292589 8 1 0.000220856 -0.000051046 0.000167556 9 16 -0.003146722 0.001363509 -0.003519057 10 8 -0.001126295 0.000712189 0.000395242 11 8 -0.003855886 0.000385421 -0.002864038 12 6 0.001422493 -0.000418239 0.001001682 13 6 0.001234644 -0.000369547 0.000943895 14 6 -0.000289801 0.000118369 -0.000176795 15 1 -0.000150017 0.000011908 -0.000094897 16 1 -0.000029603 0.000024828 -0.000028299 17 6 -0.000072248 -0.000042436 -0.000297128 18 1 -0.000083753 0.000004248 -0.000081074 19 1 -0.000032044 0.000010973 -0.000055833 ------------------------------------------------------------------- Cartesian Forces: Max 0.003855886 RMS 0.001131728 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005689594 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 4.57625 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.164524 -1.284055 1.638860 2 6 0 -0.015606 0.057374 1.670316 3 6 0 1.258786 -1.488511 -0.325848 4 6 0 0.489831 -2.080926 0.611001 5 1 0 -0.796555 -1.809783 2.353753 6 1 0 0.296716 -3.151587 0.603823 7 1 0 1.692577 -2.058192 -1.148861 8 1 0 -0.525650 0.671162 2.414086 9 16 0 -1.670605 0.166129 -0.541411 10 8 0 -1.904511 1.557864 -0.593031 11 8 0 -1.029130 -0.771229 -1.384041 12 6 0 1.567033 -0.045713 -0.295035 13 6 0 0.908225 0.764921 0.764092 14 6 0 2.426978 0.478761 -1.183630 15 1 0 2.702831 1.523043 -1.207940 16 1 0 2.910722 -0.103226 -1.954682 17 6 0 1.152165 2.074532 0.938640 18 1 0 1.831663 2.644885 0.321546 19 1 0 0.680282 2.670437 1.706477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350036 0.000000 3 C 2.434684 2.828163 0.000000 4 C 1.455911 2.439250 1.349048 0.000000 5 H 1.089461 2.136174 3.392330 2.183001 0.000000 6 H 2.184427 3.395937 2.134406 1.087962 2.461288 7 H 3.437950 3.916793 1.090900 2.131719 4.304160 8 H 2.134072 1.090905 3.918627 3.443299 2.496420 9 S 3.020744 2.764523 3.371295 3.323370 3.612501 10 O 4.010660 3.307896 4.399799 4.519220 4.610005 11 O 3.185666 3.323088 2.620845 2.828911 3.886359 12 C 2.876061 2.525466 1.475680 2.474541 3.964160 13 C 2.472713 1.474900 2.527611 2.880509 3.473096 14 C 4.217801 3.780052 2.443485 3.677667 5.304872 15 H 4.919939 4.221665 3.454390 4.603749 6.003257 16 H 4.874940 4.661524 2.702038 4.044099 5.934547 17 C 3.674790 2.442942 3.782271 4.220647 4.570334 18 H 4.599636 3.453520 4.222827 4.921137 5.557109 19 H 4.044289 2.704379 4.664960 4.879732 4.761552 6 7 8 9 10 6 H 0.000000 7 H 2.493159 0.000000 8 H 4.308915 5.006446 0.000000 9 S 4.023574 4.077694 3.209508 0.000000 10 O 5.334490 5.130677 3.424945 1.412198 0.000000 11 O 3.372770 3.019814 4.093868 1.414269 2.610874 12 C 3.473918 2.189715 3.497509 3.253901 3.835606 13 C 3.967199 3.499224 2.187982 2.951822 3.222115 14 C 4.573012 2.641342 4.658174 4.159371 4.502784 15 H 5.560940 3.721471 4.926243 4.627356 4.648326 16 H 4.761458 2.440311 5.611993 4.801920 5.272549 17 C 5.306244 4.661450 2.638456 3.714914 3.457779 18 H 6.002903 4.929541 3.719037 4.376621 3.997132 19 H 5.937924 5.615837 2.439689 4.105025 3.634104 11 12 13 14 15 11 O 0.000000 12 C 2.907296 0.000000 13 C 3.275299 1.487584 0.000000 14 C 3.680669 1.343198 2.486387 0.000000 15 H 4.384317 2.141128 2.772053 1.080375 0.000000 16 H 4.036619 2.136174 3.486461 1.080388 1.801553 17 C 4.272149 2.487872 1.343523 2.945448 2.704906 18 H 4.771059 2.772998 2.140759 2.704079 2.087293 19 H 4.931375 3.488530 2.137998 4.025805 3.728411 16 17 18 19 16 H 0.000000 17 C 4.025725 0.000000 18 H 3.727961 1.080660 0.000000 19 H 5.106090 1.080439 1.801212 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2416384 0.9840041 0.8611812 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2364570671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000255 -0.000080 0.000150 Rot= 1.000000 0.000068 -0.000027 -0.000070 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) = -0.648707630870E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.26D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.08D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.48D-08 Max=7.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.76D-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 0.000463850 -0.000202357 0.000387939 2 6 0.001590841 -0.000416976 0.001278829 3 6 0.002258348 -0.000612052 0.001661764 4 6 0.000830045 -0.000258288 0.000601634 5 1 -0.000004196 -0.000007336 -0.000009953 6 1 0.000047028 -0.000014778 0.000037622 7 1 0.000300901 -0.000056878 0.000261581 8 1 0.000188936 -0.000044958 0.000142351 9 16 -0.002954776 0.001242416 -0.003221228 10 8 -0.001035249 0.000644455 0.000345892 11 8 -0.003595156 0.000392079 -0.002674163 12 6 0.001289628 -0.000368981 0.000898619 13 6 0.001114885 -0.000322751 0.000843408 14 6 -0.000221560 0.000058546 -0.000127388 15 1 -0.000128732 0.000003636 -0.000081335 16 1 -0.000023814 0.000016422 -0.000021735 17 6 -0.000026394 -0.000060050 -0.000213900 18 1 -0.000068103 0.000001386 -0.000064405 19 1 -0.000026482 0.000006464 -0.000045532 ------------------------------------------------------------------- Cartesian Forces: Max 0.003595156 RMS 0.001039840 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 = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.005668837 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.88134 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161117 -1.285459 1.641741 2 6 0 -0.004830 0.054616 1.678856 3 6 0 1.274182 -1.492504 -0.314489 4 6 0 0.495826 -2.082830 0.615412 5 1 0 -0.796790 -1.810842 2.353588 6 1 0 0.301092 -3.153262 0.607427 7 1 0 1.718099 -2.064409 -1.130539 8 1 0 -0.511206 0.667978 2.425457 9 16 0 -1.678336 0.169293 -0.549706 10 8 0 -1.909886 1.561286 -0.591290 11 8 0 -1.047817 -0.769157 -1.398005 12 6 0 1.575485 -0.048381 -0.288595 13 6 0 0.915716 0.762411 0.769749 14 6 0 2.425881 0.479071 -1.184660 15 1 0 2.693637 1.525302 -1.214808 16 1 0 2.909120 -0.102222 -1.956533 17 6 0 1.152177 2.074316 0.937442 18 1 0 1.827105 2.645709 0.316290 19 1 0 0.678184 2.671206 1.703213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349668 0.000000 3 C 2.435116 2.828936 0.000000 4 C 1.456272 2.439312 1.348717 0.000000 5 H 1.089419 2.135977 3.392477 2.183138 0.000000 6 H 2.184521 3.395884 2.134233 1.088031 2.460998 7 H 3.438568 3.918092 1.090905 2.131345 4.304428 8 H 2.133703 1.090891 3.919515 3.443446 2.496252 9 S 3.036560 2.789313 3.396213 3.340140 3.623144 10 O 4.018529 3.324584 4.420469 4.530250 4.613301 11 O 3.208249 3.351641 2.662502 2.856994 3.901611 12 C 2.876168 2.525642 1.475448 2.474242 3.964226 13 C 2.472592 1.474738 2.527591 2.880195 3.473162 14 C 4.218373 3.779979 2.443505 3.678139 5.305517 15 H 4.920353 4.221129 3.454357 4.604203 6.003864 16 H 4.875857 4.661733 2.702261 4.044959 5.935512 17 C 3.675441 2.442857 3.782119 4.220943 4.571477 18 H 4.600427 3.453453 4.222371 4.921469 5.558441 19 H 4.045170 2.704375 4.665064 4.880309 4.763118 6 7 8 9 10 6 H 0.000000 7 H 2.492796 0.000000 8 H 4.308937 5.008078 0.000000 9 S 4.036888 4.106405 3.234575 0.000000 10 O 5.343437 5.157396 3.443119 1.411734 0.000000 11 O 3.394889 3.065861 4.119729 1.413454 2.612454 12 C 3.473790 2.189424 3.497645 3.271531 3.851034 13 C 3.966940 3.499404 2.187782 2.970162 3.236457 14 C 4.573855 2.640677 4.657801 4.164581 4.508010 15 H 5.561814 3.720860 4.925195 4.625502 4.645696 16 H 4.762830 2.439463 5.611922 4.806000 5.277686 17 C 5.306678 4.661100 2.637957 3.721899 3.460701 18 H 6.003461 4.928530 3.718562 4.378437 3.995595 19 H 5.938634 5.615837 2.439100 4.109551 3.632462 11 12 13 14 15 11 O 0.000000 12 C 2.938030 0.000000 13 C 3.301563 1.487539 0.000000 14 C 3.697319 1.343247 2.486081 0.000000 15 H 4.392787 2.141171 2.771547 1.080371 0.000000 16 H 4.051433 2.136235 3.486240 1.080375 1.801506 17 C 4.287146 2.487609 1.343551 2.944561 2.703644 18 H 4.781767 2.772602 2.140810 2.702907 2.085774 19 H 4.942948 3.488352 2.138053 4.024886 3.726928 16 17 18 19 16 H 0.000000 17 C 4.024830 0.000000 18 H 3.726608 1.080670 0.000000 19 H 5.105166 1.080441 1.801173 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2389912 0.9757056 0.8555581 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7540905178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000279 -0.000093 0.000171 Rot= 1.000000 0.000067 -0.000024 -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) = -0.705844368366E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.12D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.03D-07 Max=3.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.36D-08 Max=7.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.36D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000503285 -0.000193292 0.000391092 2 6 0.001389480 -0.000365043 0.001099603 3 6 0.002018351 -0.000533951 0.001486997 4 6 0.000856001 -0.000244293 0.000614176 5 1 0.000006517 -0.000007828 -0.000002612 6 1 0.000057637 -0.000016047 0.000044327 7 1 0.000262854 -0.000047928 0.000231920 8 1 0.000159674 -0.000038800 0.000119730 9 16 -0.002778350 0.001128069 -0.002947982 10 8 -0.000950330 0.000581803 0.000298318 11 8 -0.003351509 0.000398210 -0.002493764 12 6 0.001161718 -0.000324966 0.000801297 13 6 0.000999943 -0.000282029 0.000747751 14 6 -0.000155135 0.000011095 -0.000081540 15 1 -0.000108953 -0.000002691 -0.000068790 16 1 -0.000017418 0.000009551 -0.000015400 17 6 0.000019910 -0.000073716 -0.000139623 18 1 -0.000053293 -0.000000865 -0.000049675 19 1 -0.000020382 0.000002722 -0.000035825 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351509 RMS 0.000955756 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005552259 at pt 71 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 5.18644 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.157098 -1.286910 1.644916 2 6 0 0.005453 0.051956 1.686882 3 6 0 1.289218 -1.496331 -0.303370 4 6 0 0.502570 -2.084792 0.620309 5 1 0 -0.796041 -1.811968 2.354009 6 1 0 0.306834 -3.155102 0.611924 7 1 0 1.742531 -2.070272 -1.112795 8 1 0 -0.497879 0.664931 2.435830 9 16 0 -1.686308 0.172439 -0.558011 10 8 0 -1.915291 1.564683 -0.589656 11 8 0 -1.066868 -0.766879 -1.412272 12 6 0 1.583801 -0.050953 -0.282313 13 6 0 0.923053 0.760008 0.775230 14 6 0 2.425161 0.479077 -1.185417 15 1 0 2.685236 1.527061 -1.221174 16 1 0 2.907950 -0.101686 -1.957956 17 6 0 1.152547 2.073952 0.936663 18 1 0 1.823330 2.646293 0.311895 19 1 0 0.676480 2.671693 1.700485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349350 0.000000 3 C 2.435468 2.829549 0.000000 4 C 1.456571 2.439343 1.348437 0.000000 5 H 1.089379 2.135805 3.392579 2.183241 0.000000 6 H 2.184593 3.395819 2.134095 1.088093 2.460732 7 H 3.439072 3.919118 1.090904 2.131047 4.304626 8 H 2.133391 1.090874 3.920202 3.443544 2.496121 9 S 3.053044 2.813559 3.421022 3.357785 3.634599 10 O 4.026927 3.340692 4.440794 4.541887 4.617321 11 O 3.231797 3.380106 2.704239 2.886419 3.917963 12 C 2.876201 2.525768 1.475242 2.473921 3.964217 13 C 2.472439 1.474597 2.527552 2.879877 3.473167 14 C 4.218715 3.779884 2.443483 3.678372 5.305899 15 H 4.920546 4.220659 3.454292 4.604408 6.004194 16 H 4.876470 4.661860 2.702403 4.045492 5.936131 17 C 3.675892 2.442769 3.781968 4.221102 4.572334 18 H 4.600991 3.453382 4.221985 4.921655 5.559444 19 H 4.045798 2.704346 4.665116 4.880694 4.764308 6 7 8 9 10 6 H 0.000000 7 H 2.492536 0.000000 8 H 4.308926 5.009343 0.000000 9 S 4.051406 4.134547 3.258527 0.000000 10 O 5.353317 5.183265 3.460084 1.411303 0.000000 11 O 3.418777 3.111470 4.145083 1.412722 2.613943 12 C 3.473621 2.189188 3.497740 3.289305 3.866315 13 C 3.966671 3.499524 2.187620 2.988568 3.250633 14 C 4.574385 2.640159 4.657482 4.170353 4.513645 15 H 5.562346 3.720383 4.924345 4.624412 4.643822 16 H 4.763763 2.438818 5.611838 4.810634 5.283246 17 C 5.306947 4.660789 2.637565 3.729464 3.464193 18 H 6.003829 4.927703 3.718186 4.381124 3.994992 19 H 5.939120 5.615803 2.438636 4.114589 3.631459 11 12 13 14 15 11 O 0.000000 12 C 2.969075 0.000000 13 C 3.328113 1.487495 0.000000 14 C 3.714584 1.343285 2.485837 0.000000 15 H 4.401928 2.141203 2.771153 1.080365 0.000000 16 H 4.066870 2.136287 3.486063 1.080364 1.801462 17 C 4.302745 2.487389 1.343569 2.943875 2.702682 18 H 4.793301 2.772290 2.140852 2.702031 2.084673 19 H 4.955027 3.488198 2.138092 4.024162 3.725772 16 17 18 19 16 H 0.000000 17 C 4.024134 0.000000 18 H 3.725588 1.080675 0.000000 19 H 5.104437 1.080444 1.801136 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2364793 0.9672856 0.8498317 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2702812613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000306 -0.000106 0.000194 Rot= 1.000000 0.000067 -0.000021 -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) = -0.758022897207E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.24D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.33D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.70D-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 0.000534547 -0.000186835 0.000395473 2 6 0.001209516 -0.000317400 0.000941961 3 6 0.001799942 -0.000464039 0.001324944 4 6 0.000871299 -0.000232981 0.000623006 5 1 0.000015756 -0.000008608 0.000004214 6 1 0.000066145 -0.000017110 0.000050043 7 1 0.000229001 -0.000040352 0.000203913 8 1 0.000133424 -0.000032881 0.000099752 9 16 -0.002615524 0.001021320 -0.002699819 10 8 -0.000872145 0.000524087 0.000253371 11 8 -0.003121030 0.000402342 -0.002320529 12 6 0.001040782 -0.000286101 0.000711163 13 6 0.000892172 -0.000247071 0.000658964 14 6 -0.000092824 -0.000024964 -0.000040400 15 1 -0.000090831 -0.000007256 -0.000057335 16 1 -0.000010969 0.000004161 -0.000009606 17 6 0.000064540 -0.000083502 -0.000075179 18 1 -0.000039656 -0.000002582 -0.000036945 19 1 -0.000014143 -0.000000228 -0.000026991 ------------------------------------------------------------------- Cartesian Forces: Max 0.003121030 RMS 0.000878972 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 = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.005349601 at pt 71 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 5.49152 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.152456 -1.288422 1.648419 2 6 0 0.015228 0.049403 1.694396 3 6 0 1.303853 -1.499989 -0.292535 4 6 0 0.510053 -2.086823 0.625697 5 1 0 -0.794275 -1.813186 2.355069 6 1 0 0.313926 -3.157119 0.617334 7 1 0 1.765807 -2.075773 -1.095734 8 1 0 -0.485714 0.662051 2.445184 9 16 0 -1.694529 0.175559 -0.566327 10 8 0 -1.920723 1.568046 -0.588146 11 8 0 -1.086245 -0.764391 -1.426800 12 6 0 1.591941 -0.053427 -0.276222 13 6 0 0.930205 0.757711 0.780508 14 6 0 2.424851 0.478809 -1.185881 15 1 0 2.677691 1.528360 -1.226982 16 1 0 2.907288 -0.101571 -1.958914 17 6 0 1.153317 2.073443 0.936310 18 1 0 1.820403 2.646633 0.308367 19 1 0 0.675261 2.671910 1.698324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349076 0.000000 3 C 2.435754 2.830029 0.000000 4 C 1.456818 2.439350 1.348200 0.000000 5 H 1.089342 2.135655 3.392646 2.183318 0.000000 6 H 2.184645 3.395742 2.133986 1.088150 2.460486 7 H 3.439480 3.919913 1.090897 2.130813 4.304766 8 H 2.133130 1.090855 3.920724 3.443602 2.496024 9 S 3.070233 2.837262 3.445681 3.376311 3.646933 10 O 4.035889 3.356216 4.460730 4.554135 4.622135 11 O 3.256307 3.408426 2.745948 2.917145 3.935448 12 C 2.876174 2.525853 1.475060 2.473588 3.964149 13 C 2.472263 1.474474 2.527497 2.879560 3.473124 14 C 4.218871 3.779771 2.443429 3.678414 5.306067 15 H 4.920561 4.220245 3.454203 4.604413 6.004296 16 H 4.876833 4.661918 2.702479 4.045760 5.936468 17 C 3.676177 2.442679 3.781817 4.221147 4.572951 18 H 4.601366 3.453308 4.221656 4.921719 5.560173 19 H 4.046213 2.704294 4.665124 4.880918 4.765180 6 7 8 9 10 6 H 0.000000 7 H 2.492362 0.000000 8 H 4.308889 5.010302 0.000000 9 S 4.067147 4.162053 3.281327 0.000000 10 O 5.364142 5.208220 3.475798 1.410907 0.000000 11 O 3.444431 3.156505 4.169848 1.412066 2.615331 12 C 3.473423 2.188998 3.497801 3.307186 3.881401 13 C 3.966399 3.499592 2.187492 3.007007 3.264605 14 C 4.574665 2.639764 4.657210 4.176733 4.519705 15 H 5.562607 3.720018 4.923660 4.624158 4.642746 16 H 4.764342 2.438346 5.611743 4.815892 5.289264 17 C 5.307080 4.660509 2.637262 3.737660 3.468301 18 H 6.004038 4.927027 3.717893 4.384751 3.995386 19 H 5.939417 5.615740 2.438277 4.120232 3.631197 11 12 13 14 15 11 O 0.000000 12 C 3.000330 0.000000 13 C 3.354858 1.487454 0.000000 14 C 3.732477 1.343314 2.485647 0.000000 15 H 4.411785 2.141225 2.770853 1.080359 0.000000 16 H 4.082986 2.136330 3.485923 1.080354 1.801421 17 C 4.318938 2.487208 1.343579 2.943358 2.701974 18 H 4.805673 2.772050 2.140887 2.701407 2.083932 19 H 4.967642 3.488064 2.138116 4.023605 3.724895 16 17 18 19 16 H 0.000000 17 C 4.023609 0.000000 18 H 3.724851 1.080677 0.000000 19 H 5.103874 1.080446 1.801102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2340943 0.9587576 0.8440054 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7853917460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000336 -0.000118 0.000218 Rot= 1.000000 0.000065 -0.000019 -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) = -0.805715877379E-02 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=1.45D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.92D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.13D-08 Max=7.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000557212 -0.000181778 0.000399615 2 6 0.001050987 -0.000274793 0.000805349 3 6 0.001601716 -0.000402001 0.001175988 4 6 0.000875177 -0.000223200 0.000626543 5 1 0.000023498 -0.000009497 0.000010376 6 1 0.000072493 -0.000017802 0.000054536 7 1 0.000199048 -0.000034013 0.000177847 8 1 0.000110456 -0.000027466 0.000082423 9 16 -0.002464653 0.000922727 -0.002476037 10 8 -0.000800869 0.000471000 0.000211490 11 8 -0.002900723 0.000403501 -0.002153048 12 6 0.000928319 -0.000252074 0.000629027 13 6 0.000793204 -0.000217309 0.000578353 14 6 -0.000036485 -0.000051068 -0.000004687 15 1 -0.000074496 -0.000010297 -0.000047050 16 1 -0.000004891 0.000000112 -0.000004543 17 6 0.000105579 -0.000089768 -0.000020806 18 1 -0.000027467 -0.000003849 -0.000026194 19 1 -0.000008106 -0.000002426 -0.000019181 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900723 RMS 0.000808879 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 = 0.000000058 at pt 68 Maximum DWI gradient std dev = 0.005082857 at pt 71 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 5.79661 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.147198 -1.290006 1.652270 2 6 0 0.024505 0.046958 1.701420 3 6 0 1.318052 -1.503476 -0.282024 4 6 0 0.518236 -2.088926 0.631565 5 1 0 -0.791485 -1.814519 2.356803 6 1 0 0.322310 -3.159315 0.623641 7 1 0 1.787877 -2.080907 -1.079441 8 1 0 -0.474702 0.659359 2.453537 9 16 0 -1.703005 0.178644 -0.574658 10 8 0 -1.926180 1.571366 -0.586779 11 8 0 -1.105885 -0.761697 -1.441532 12 6 0 1.599874 -0.055800 -0.270345 13 6 0 0.937150 0.755518 0.785572 14 6 0 2.424973 0.478301 -1.186041 15 1 0 2.671039 1.529245 -1.232191 16 1 0 2.907180 -0.101824 -1.959398 17 6 0 1.154516 2.072797 0.936377 18 1 0 1.818358 2.646735 0.305687 19 1 0 0.674597 2.671876 1.696741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348840 0.000000 3 C 2.435985 2.830400 0.000000 4 C 1.457023 2.439337 1.348000 0.000000 5 H 1.089306 2.135524 3.392684 2.183373 0.000000 6 H 2.184681 3.395657 2.133901 1.088201 2.460257 7 H 3.439809 3.920520 1.090887 2.130632 4.304863 8 H 2.132911 1.090835 3.921112 3.443629 2.495953 9 S 3.088151 2.860448 3.470151 3.395698 3.660195 10 O 4.045438 3.371179 4.480243 4.566977 4.627788 11 O 3.281738 3.436546 2.787502 2.949075 3.954065 12 C 2.876103 2.525906 1.474899 2.473254 3.964038 13 C 2.472073 1.474366 2.527430 2.879248 3.473044 14 C 4.218884 3.779648 2.443350 3.678314 5.306069 15 H 4.920442 4.219880 3.454097 4.604271 6.004224 16 H 4.877001 4.661924 2.702506 4.045827 5.936585 17 C 3.676330 2.442589 3.781663 4.221103 4.573375 18 H 4.601589 3.453233 4.221370 4.921687 5.560678 19 H 4.046459 2.704225 4.665095 4.881013 4.765797 6 7 8 9 10 6 H 0.000000 7 H 2.492255 0.000000 8 H 4.308830 5.011013 0.000000 9 S 4.084090 4.188870 3.302996 0.000000 10 O 5.375888 5.232212 3.490282 1.410542 0.000000 11 O 3.471780 3.200825 4.193967 1.411476 2.616615 12 C 3.473210 2.188845 3.497835 3.325144 3.896262 13 C 3.966128 3.499617 2.187391 3.025463 3.278355 14 C 4.574756 2.639470 4.656976 4.183753 4.526195 15 H 5.562664 3.719745 4.923107 4.624796 4.642495 16 H 4.764650 2.438019 5.611641 4.821822 5.295755 17 C 5.307106 4.660250 2.637031 3.746527 3.473057 18 H 6.004121 4.926470 3.717667 4.389359 3.996809 19 H 5.939565 5.615650 2.438002 4.126554 3.631753 11 12 13 14 15 11 O 0.000000 12 C 3.031683 0.000000 13 C 3.381704 1.487414 0.000000 14 C 3.750977 1.343336 2.485503 0.000000 15 H 4.422374 2.141240 2.770630 1.080352 0.000000 16 H 4.099793 2.136368 3.485816 1.080346 1.801382 17 C 4.335691 2.487056 1.343583 2.942982 2.701478 18 H 4.818856 2.771866 2.140915 2.700989 2.083487 19 H 4.980793 3.487948 2.138128 4.023186 3.724249 16 17 18 19 16 H 0.000000 17 C 4.023223 0.000000 18 H 3.724341 1.080676 0.000000 19 H 5.103449 1.080449 1.801070 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2318274 0.9501394 0.8380861 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2999597916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000366 -0.000128 0.000242 Rot= 1.000000 0.000064 -0.000016 -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) = -0.849353979339E-02 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=7.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000571262 -0.000177016 0.000402315 2 6 0.000913551 -0.000237634 0.000688915 3 6 0.001422434 -0.000347517 0.001040358 4 6 0.000867624 -0.000213897 0.000623669 5 1 0.000029757 -0.000010341 0.000015735 6 1 0.000076699 -0.000018015 0.000057662 7 1 0.000172688 -0.000028749 0.000153966 8 1 0.000090884 -0.000022741 0.000067673 9 16 -0.002324388 0.000832501 -0.002275090 10 8 -0.000736358 0.000422231 0.000172821 11 8 -0.002688605 0.000401152 -0.001990804 12 6 0.000825344 -0.000222465 0.000555234 13 6 0.000704054 -0.000192053 0.000506668 14 6 0.000012564 -0.000068830 0.000025213 15 1 -0.000060019 -0.000012097 -0.000037970 16 1 0.000000512 -0.000002791 -0.000000300 17 6 0.000141479 -0.000093010 0.000023718 18 1 -0.000016946 -0.000004746 -0.000017325 19 1 -0.000002537 -0.000003983 -0.000012457 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688605 RMS 0.000744826 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 = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004782083 at pt 71 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 6.10170 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141345 -1.291666 1.656482 2 6 0 0.033312 0.044620 1.707991 3 6 0 1.331787 -1.506795 -0.271868 4 6 0 0.527061 -2.091102 0.637883 5 1 0 -0.787688 -1.815978 2.359227 6 1 0 0.331881 -3.161681 0.630794 7 1 0 1.808717 -2.085682 -1.063977 8 1 0 -0.464782 0.656858 2.460949 9 16 0 -1.711742 0.181687 -0.583013 10 8 0 -1.931668 1.574636 -0.585569 11 8 0 -1.125713 -0.758806 -1.456404 12 6 0 1.607581 -0.058076 -0.264692 13 6 0 0.943885 0.753422 0.790421 14 6 0 2.425530 0.477588 -1.185897 15 1 0 2.665294 1.529763 -1.236782 16 1 0 2.907641 -0.102387 -1.959416 17 6 0 1.156157 2.072025 0.936848 18 1 0 1.817192 2.646610 0.303809 19 1 0 0.674531 2.671615 1.695732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348636 0.000000 3 C 2.436171 2.830683 0.000000 4 C 1.457191 2.439309 1.347830 0.000000 5 H 1.089272 2.135410 3.392702 2.183411 0.000000 6 H 2.184704 3.395565 2.133836 1.088248 2.460047 7 H 3.440073 3.920977 1.090876 2.130493 4.304926 8 H 2.132728 1.090816 3.921396 3.443633 2.495904 9 S 3.106808 2.883176 3.494403 3.415903 3.674414 10 O 4.055582 3.385634 4.499308 4.580374 4.634305 11 O 3.308018 3.464424 2.828767 2.982065 3.973779 12 C 2.876004 2.525935 1.474755 2.472926 3.963898 13 C 2.471876 1.474272 2.527352 2.878946 3.472941 14 C 4.218795 3.779518 2.443256 3.678115 5.305952 15 H 4.920230 4.219558 3.453981 4.604028 6.004028 16 H 4.877029 4.661894 2.702498 4.045752 5.936542 17 C 3.676384 2.442501 3.781507 4.220991 4.573649 18 H 4.601697 3.453159 4.221113 4.921581 5.561011 19 H 4.046578 2.704148 4.665035 4.881011 4.766215 6 7 8 9 10 6 H 0.000000 7 H 2.492201 0.000000 8 H 4.308756 5.011530 0.000000 9 S 4.102174 4.214964 3.323613 0.000000 10 O 5.388497 5.255215 3.503619 1.410207 0.000000 11 O 3.500684 3.244300 4.217415 1.410946 2.617799 12 C 3.472991 2.188721 3.497848 3.343160 3.910882 13 C 3.965862 3.499606 2.187311 3.043938 3.291892 14 C 4.574714 2.639257 4.656773 4.191425 4.533110 15 H 5.562580 3.719547 4.922657 4.626356 4.643076 16 H 4.764767 2.437807 5.611534 4.828445 5.302714 17 C 5.307049 4.660007 2.636858 3.756088 3.478478 18 H 6.004108 4.926003 3.717495 4.394960 3.999259 19 H 5.939599 5.615536 2.437794 4.133609 3.633176 11 12 13 14 15 11 O 0.000000 12 C 3.063021 0.000000 13 C 3.408562 1.487376 0.000000 14 C 3.770036 1.343352 2.485396 0.000000 15 H 4.433680 2.141249 2.770470 1.080346 0.000000 16 H 4.117262 2.136400 3.485736 1.080339 1.801346 17 C 4.352951 2.486928 1.343582 2.942717 2.701150 18 H 4.832794 2.771725 2.140938 2.700733 2.083278 19 H 4.994460 3.487844 2.138131 4.022877 3.723788 16 17 18 19 16 H 0.000000 17 C 4.022948 0.000000 18 H 3.724010 1.080673 0.000000 19 H 5.103134 1.080452 1.801040 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2296688 0.9414504 0.8320829 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8146084046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000396 -0.000136 0.000266 Rot= 1.000000 0.000062 -0.000014 -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) = -0.889322133992E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-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=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.93D-08 Max=7.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.60D-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 0.000577046 -0.000171683 0.000402703 2 6 0.000796397 -0.000205986 0.000591449 3 6 0.001260947 -0.000300145 0.000918045 4 6 0.000849284 -0.000204296 0.000613844 5 1 0.000034607 -0.000011014 0.000020212 6 1 0.000078856 -0.000017713 0.000059362 7 1 0.000149589 -0.000024399 0.000132434 8 1 0.000074685 -0.000018809 0.000055397 9 16 -0.002193633 0.000750530 -0.002094850 10 8 -0.000678247 0.000377500 0.000137289 11 8 -0.002483684 0.000395156 -0.001834074 12 6 0.000732401 -0.000196791 0.000489764 13 6 0.000625190 -0.000170602 0.000444146 14 6 0.000053589 -0.000079900 0.000049314 15 1 -0.000047432 -0.000012936 -0.000030101 16 1 0.000005043 -0.000004754 0.000003098 17 6 0.000171178 -0.000093802 0.000058983 18 1 -0.000008201 -0.000005345 -0.000010200 19 1 0.000002384 -0.000005009 -0.000006815 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483684 RMS 0.000686180 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.004475700 at pt 71 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 6.40679 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134928 -1.293405 1.661056 2 6 0 0.041705 0.042380 1.714167 3 6 0 1.345042 -1.509951 -0.262084 4 6 0 0.536448 -2.093341 0.644608 5 1 0 -0.782921 -1.817569 2.362341 6 1 0 0.342500 -3.164195 0.638711 7 1 0 1.828330 -2.090110 -1.049377 8 1 0 -0.455842 0.654541 2.467521 9 16 0 -1.720744 0.184682 -0.591404 10 8 0 -1.937192 1.577849 -0.584534 11 8 0 -1.145644 -0.755731 -1.471349 12 6 0 1.615057 -0.060259 -0.259265 13 6 0 0.950422 0.751415 0.795071 14 6 0 2.426513 0.476706 -1.185458 15 1 0 2.660445 1.529964 -1.240752 16 1 0 2.908658 -0.103204 -1.958996 17 6 0 1.158237 2.071139 0.937698 18 1 0 1.816867 2.646278 0.302668 19 1 0 0.675083 2.671155 1.695276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348459 0.000000 3 C 2.436323 2.830899 0.000000 4 C 1.457330 2.439269 1.347686 0.000000 5 H 1.089240 2.135310 3.392707 2.183436 0.000000 6 H 2.184715 3.395468 2.133786 1.088291 2.459852 7 H 3.440286 3.921316 1.090863 2.130388 4.304966 8 H 2.132573 1.090796 3.921601 3.443619 2.495871 9 S 3.126201 2.905535 3.518419 3.436863 3.689598 10 O 4.066317 3.399665 4.517913 4.594270 4.641689 11 O 3.335057 3.492033 2.869614 3.015942 3.994527 12 C 2.875888 2.525947 1.474626 2.472611 3.963742 13 C 2.471680 1.474189 2.527267 2.878654 3.472821 14 C 4.218639 3.779389 2.443155 3.677857 5.305756 15 H 4.919960 4.219271 3.453862 4.603725 6.003751 16 H 4.876963 4.661839 2.702470 4.045588 5.936392 17 C 3.676367 2.442418 3.781346 4.220831 4.573811 18 H 4.601720 3.453088 4.220877 4.921421 5.561212 19 H 4.046607 2.704068 4.664949 4.880937 4.766486 6 7 8 9 10 6 H 0.000000 7 H 2.492186 0.000000 8 H 4.308670 5.011898 0.000000 9 S 4.121303 4.240324 3.343317 0.000000 10 O 5.401879 5.277230 3.515954 1.409897 0.000000 11 O 3.530952 3.286814 4.240211 1.410468 2.618890 12 C 3.472777 2.188620 3.497846 3.361232 3.925260 13 C 3.965604 3.499568 2.187247 3.062454 3.305241 14 C 4.574589 2.639107 4.656593 4.199752 4.540435 15 H 5.562407 3.719405 4.922286 4.628850 4.644478 16 H 4.764757 2.437686 5.611425 4.835757 5.310117 17 C 5.306933 4.659773 2.636732 3.766351 3.484566 18 H 6.004022 4.925599 3.717366 4.401535 4.002702 19 H 5.939549 5.615402 2.437639 4.141430 3.635496 11 12 13 14 15 11 O 0.000000 12 C 3.094236 0.000000 13 C 3.435351 1.487340 0.000000 14 C 3.789583 1.343364 2.485319 0.000000 15 H 4.445659 2.141252 2.770360 1.080340 0.000000 16 H 4.135330 2.136430 3.485678 1.080333 1.801311 17 C 4.370648 2.486818 1.343578 2.942539 2.700953 18 H 4.847398 2.771613 2.140957 2.700598 2.083248 19 H 5.008603 3.487751 2.138126 4.022654 3.723471 16 17 18 19 16 H 0.000000 17 C 4.022758 0.000000 18 H 3.723812 1.080668 0.000000 19 H 5.102904 1.080454 1.801013 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2276086 0.9327096 0.8260064 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3299520635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000425 -0.000144 0.000288 Rot= 1.000000 0.000060 -0.000012 -0.000054 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) = -0.925960048386E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-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=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.79D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.84D-08 Max=7.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=2.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000575253 -0.000165281 0.000400303 2 6 0.000698294 -0.000179579 0.000511440 3 6 0.001116074 -0.000259340 0.000808725 4 6 0.000821356 -0.000193924 0.000597141 5 1 0.000038149 -0.000011444 0.000023770 6 1 0.000079135 -0.000016939 0.000059680 7 1 0.000129422 -0.000020818 0.000113310 8 1 0.000061687 -0.000015675 0.000045441 9 16 -0.002071474 0.000676465 -0.001933007 10 8 -0.000626009 0.000336519 0.000104724 11 8 -0.002285834 0.000385711 -0.001683637 12 6 0.000649600 -0.000174544 0.000432306 13 6 0.000556566 -0.000152284 0.000390618 14 6 0.000086372 -0.000085800 0.000067929 15 1 -0.000036685 -0.000013079 -0.000023392 16 1 0.000008610 -0.000005977 0.000005682 17 6 0.000194185 -0.000092681 0.000085820 18 1 -0.000001248 -0.000005708 -0.000004652 19 1 0.000006546 -0.000005623 -0.000002201 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285834 RMS 0.000632373 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 = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.004186849 at pt 71 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 6.71189 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127985 -1.295218 1.665987 2 6 0 0.049756 0.040227 1.720020 3 6 0 1.357808 -1.512951 -0.252682 4 6 0 0.546305 -2.095632 0.651682 5 1 0 -0.777239 -1.819287 2.366127 6 1 0 0.353999 -3.166828 0.647282 7 1 0 1.846740 -2.094210 -1.035649 8 1 0 -0.447726 0.652389 2.473388 9 16 0 -1.730017 0.187627 -0.599846 10 8 0 -1.942760 1.580998 -0.583688 11 8 0 -1.165591 -0.752487 -1.486304 12 6 0 1.622306 -0.062357 -0.254053 13 6 0 0.956785 0.749485 0.799547 14 6 0 2.427899 0.475686 -1.184742 15 1 0 2.656459 1.529895 -1.244115 16 1 0 2.910191 -0.104221 -1.958181 17 6 0 1.160738 2.070154 0.938899 18 1 0 1.817317 2.645763 0.302180 19 1 0 0.676247 2.670523 1.695345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348305 0.000000 3 C 2.436448 2.831063 0.000000 4 C 1.457444 2.439222 1.347564 0.000000 5 H 1.089209 2.135221 3.392703 2.183451 0.000000 6 H 2.184718 3.395370 2.133748 1.088330 2.459674 7 H 3.440460 3.921567 1.090850 2.130310 4.304989 8 H 2.132440 1.090776 3.921748 3.443592 2.495849 9 S 3.146321 2.927644 3.542197 3.458502 3.705737 10 O 4.077629 3.413381 4.536059 4.608599 4.649923 11 O 3.362755 3.519372 2.909927 3.050510 4.016230 12 C 2.875765 2.525946 1.474512 2.472316 3.963580 13 C 2.471488 1.474116 2.527176 2.878376 3.472694 14 C 4.218447 3.779263 2.443053 3.677571 5.305514 15 H 4.919663 4.219018 3.453743 4.603395 6.003429 16 H 4.876841 4.661772 2.702432 4.045375 5.936180 17 C 3.676301 2.442342 3.781182 4.220639 4.573892 18 H 4.601684 3.453021 4.220654 4.921224 5.561319 19 H 4.046572 2.703988 4.664845 4.880814 4.766651 6 7 8 9 10 6 H 0.000000 7 H 2.492197 0.000000 8 H 4.308578 5.012157 0.000000 9 S 4.141355 4.264961 3.362297 0.000000 10 O 5.415924 5.298276 3.527486 1.409611 0.000000 11 O 3.562357 3.328280 4.262413 1.410035 2.619896 12 C 3.472571 2.188536 3.497832 3.379370 3.939413 13 C 3.965355 3.499509 2.187195 3.081054 3.318451 14 C 4.574416 2.639003 4.656432 4.208723 4.548147 15 H 5.562186 3.719306 4.921973 4.632272 4.646676 16 H 4.764674 2.437631 5.611316 4.843736 5.317925 17 C 5.306774 4.659545 2.636640 3.777315 3.491310 18 H 6.003883 4.925240 3.717271 4.409043 4.007077 19 H 5.939439 5.615252 2.437526 4.150034 3.638716 11 12 13 14 15 11 O 0.000000 12 C 3.125235 0.000000 13 C 3.462010 1.487306 0.000000 14 C 3.809530 1.343373 2.485266 0.000000 15 H 4.458249 2.141252 2.770287 1.080334 0.000000 16 H 4.153903 2.136457 3.485638 1.080326 1.801278 17 C 4.388703 2.486721 1.343571 2.942427 2.700854 18 H 4.862562 2.771522 2.140971 2.700552 2.083352 19 H 5.023171 3.487665 2.138116 4.022498 3.723264 16 17 18 19 16 H 0.000000 17 C 4.022631 0.000000 18 H 3.723710 1.080662 0.000000 19 H 5.102739 1.080456 1.800988 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2256367 0.9239346 0.8198675 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8465219872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000452 -0.000149 0.000308 Rot= 1.000000 0.000057 -0.000010 -0.000051 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) = -0.959566321507E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-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=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.45D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.75D-08 Max=7.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000566883 -0.000157669 0.000395021 2 6 0.000617589 -0.000157881 0.000447071 3 6 0.000986602 -0.000224418 0.000711758 4 6 0.000785365 -0.000182610 0.000574197 5 1 0.000040521 -0.000011599 0.000026437 6 1 0.000077775 -0.000015794 0.000058735 7 1 0.000111857 -0.000017871 0.000096554 8 1 0.000051598 -0.000013267 0.000037623 9 16 -0.001957110 0.000609797 -0.001787283 10 8 -0.000579050 0.000299027 0.000074932 11 8 -0.002095553 0.000373235 -0.001540553 12 6 0.000576651 -0.000155249 0.000382381 13 6 0.000497743 -0.000136531 0.000345583 14 6 0.000111182 -0.000087864 0.000081589 15 1 -0.000027677 -0.000012742 -0.000017763 16 1 0.000011212 -0.000006646 0.000007523 17 6 0.000210501 -0.000090113 0.000105226 18 1 0.000003998 -0.000005879 -0.000000498 19 1 0.000009913 -0.000005925 0.000001467 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095553 RMS 0.000582924 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.003928924 at pt 71 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.01699 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120561 -1.297097 1.671261 2 6 0 0.057556 0.038147 1.725635 3 6 0 1.370090 -1.515803 -0.243658 4 6 0 0.556534 -2.097958 0.659043 5 1 0 -0.770709 -1.821122 2.370558 6 1 0 0.366194 -3.169547 0.656384 7 1 0 1.863986 -2.098004 -1.022782 8 1 0 -0.440248 0.650373 2.478709 9 16 0 -1.739569 0.190518 -0.608355 10 8 0 -1.948384 1.584076 -0.583049 11 8 0 -1.185471 -0.749090 -1.501215 12 6 0 1.629344 -0.064376 -0.249039 13 6 0 0.963010 0.747621 0.803883 14 6 0 2.429656 0.474556 -1.183769 15 1 0 2.653289 1.529597 -1.246901 16 1 0 2.912182 -0.105392 -1.957021 17 6 0 1.163634 2.069086 0.940414 18 1 0 1.818447 2.645093 0.302252 19 1 0 0.678004 2.669745 1.695900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348169 0.000000 3 C 2.436552 2.831187 0.000000 4 C 1.457539 2.439169 1.347460 0.000000 5 H 1.089179 2.135142 3.392693 2.183460 0.000000 6 H 2.184714 3.395270 2.133718 1.088365 2.459511 7 H 3.440603 3.921751 1.090838 2.130251 4.305002 8 H 2.132325 1.090756 3.921852 3.443557 2.495834 9 S 3.167149 2.949641 3.565741 3.480734 3.722808 10 O 4.089500 3.426910 4.553757 4.623287 4.658979 11 O 3.391010 3.546465 2.949608 3.085570 4.038800 12 C 2.875642 2.525938 1.474409 2.472042 3.963420 13 C 2.471304 1.474051 2.527082 2.878111 3.472563 14 C 4.218241 3.779146 2.442953 3.677278 5.305254 15 H 4.919361 4.218794 3.453630 4.603060 6.003090 16 H 4.876691 4.661700 2.702391 4.045144 5.935937 17 C 3.676205 2.442272 3.781016 4.220426 4.573916 18 H 4.601609 3.452959 4.220438 4.921002 5.561358 19 H 4.046498 2.703913 4.664727 4.880657 4.766740 6 7 8 9 10 6 H 0.000000 7 H 2.492225 0.000000 8 H 4.308481 5.012336 0.000000 9 S 4.162191 4.288903 3.380779 0.000000 10 O 5.430506 5.318388 3.538451 1.409344 0.000000 11 O 3.594650 3.368629 4.284115 1.409640 2.620826 12 C 3.472380 2.188465 3.497811 3.397595 3.953365 13 C 3.965117 3.499436 2.187152 3.099792 3.331584 14 C 4.574224 2.638933 4.656286 4.218319 4.556219 15 H 5.561947 3.719237 4.921704 4.636602 4.649630 16 H 4.764555 2.437625 5.611209 4.852344 5.326086 17 C 5.306586 4.659321 2.636575 3.788969 3.498689 18 H 6.003706 4.924913 3.717200 4.417423 4.012297 19 H 5.939288 5.615088 2.437445 4.159425 3.642828 11 12 13 14 15 11 O 0.000000 12 C 3.155941 0.000000 13 C 3.488494 1.487274 0.000000 14 C 3.829782 1.343379 2.485231 0.000000 15 H 4.471372 2.141248 2.770242 1.080328 0.000000 16 H 4.172872 2.136483 3.485612 1.080320 1.801246 17 C 4.407035 2.486634 1.343562 2.942362 2.700827 18 H 4.878165 2.771445 2.140982 2.700567 2.083547 19 H 5.038106 3.487585 2.138102 4.022391 3.723139 16 17 18 19 16 H 0.000000 17 C 4.022550 0.000000 18 H 3.723673 1.080656 0.000000 19 H 5.102623 1.080456 1.800964 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2237428 0.9151404 0.8136768 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3647263892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000476 -0.000153 0.000326 Rot= 1.000000 0.000055 -0.000010 -0.000048 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) = -0.990404854713E-02 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=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.36D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.67D-08 Max=6.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.16D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-09 Max=2.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000553096 -0.000148979 0.000387092 2 6 0.000552356 -0.000140189 0.000396385 3 6 0.000871201 -0.000194646 0.000626235 4 6 0.000743105 -0.000170444 0.000546049 5 1 0.000041889 -0.000011493 0.000028291 6 1 0.000075041 -0.000014411 0.000056716 7 1 0.000096585 -0.000015438 0.000082034 8 1 0.000044051 -0.000011465 0.000031730 9 16 -0.001849804 0.000549882 -0.001655598 10 8 -0.000536771 0.000264811 0.000047749 11 8 -0.001913719 0.000358280 -0.001405934 12 6 0.000512920 -0.000138460 0.000339340 13 6 0.000447939 -0.000122876 0.000308279 14 6 0.000128692 -0.000087196 0.000090988 15 1 -0.000020254 -0.000012108 -0.000013100 16 1 0.000012910 -0.000006910 0.000008710 17 6 0.000220552 -0.000086468 0.000118279 18 1 0.000007702 -0.000005893 0.000002454 19 1 0.000012509 -0.000005997 0.000004300 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913719 RMS 0.000537449 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003706626 at pt 71 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.32210 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112696 -1.299033 1.676865 2 6 0 0.065203 0.036125 1.731102 3 6 0 1.381892 -1.518517 -0.235007 4 6 0 0.567034 -2.100302 0.666625 5 1 0 -0.763400 -1.823060 2.375599 6 1 0 0.378894 -3.172315 0.665882 7 1 0 1.880117 -2.101518 -1.010752 8 1 0 -0.433199 0.648463 2.483660 9 16 0 -1.749405 0.193351 -0.616946 10 8 0 -1.954073 1.587080 -0.582633 11 8 0 -1.205207 -0.745555 -1.516040 12 6 0 1.636191 -0.066327 -0.244197 13 6 0 0.969141 0.745813 0.808120 14 6 0 2.431746 0.473342 -1.182563 15 1 0 2.650876 1.529110 -1.249142 16 1 0 2.914558 -0.106678 -1.955573 17 6 0 1.166888 2.067951 0.942210 18 1 0 1.820151 2.644301 0.302782 19 1 0 0.680318 2.668847 1.696901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348049 0.000000 3 C 2.436641 2.831283 0.000000 4 C 1.457618 2.439112 1.347371 0.000000 5 H 1.089151 2.135071 3.392681 2.183463 0.000000 6 H 2.184704 3.395170 2.133694 1.088397 2.459362 7 H 3.440723 3.921887 1.090826 2.130208 4.305009 8 H 2.132224 1.090736 3.921926 3.443514 2.495823 9 S 3.188667 2.971675 3.589065 3.503468 3.740781 10 O 4.101908 3.440394 4.571021 4.638255 4.668822 11 O 3.419731 3.573359 2.988578 3.120930 4.062150 12 C 2.875526 2.525927 1.474316 2.471791 3.963266 13 C 2.471130 1.473994 2.526987 2.877861 3.472434 14 C 4.218036 3.779038 2.442859 3.676995 5.304992 15 H 4.919069 4.218597 3.453523 4.602738 6.002755 16 H 4.876534 4.661630 2.702352 4.044914 5.935689 17 C 3.676089 2.442208 3.780849 4.220202 4.573902 18 H 4.601509 3.452901 4.220229 4.920766 5.561350 19 H 4.046399 2.703842 4.664599 4.880480 4.766779 6 7 8 9 10 6 H 0.000000 7 H 2.492263 0.000000 8 H 4.308382 5.012459 0.000000 9 S 4.183660 4.312185 3.399011 0.000000 10 O 5.445491 5.337608 3.549114 1.409095 0.000000 11 O 3.627578 3.407812 4.305448 1.409279 2.621686 12 C 3.472204 2.188404 3.497785 3.415938 3.967151 13 C 3.964889 3.499353 2.187114 3.118737 3.344713 14 C 4.574031 2.638886 4.656154 4.228516 4.564618 15 H 5.561709 3.719188 4.921470 4.641810 4.653294 16 H 4.764425 2.437651 5.611106 4.861532 5.334543 17 C 5.306381 4.659102 2.636530 3.801297 3.506676 18 H 6.003505 4.924608 3.717147 4.426599 4.018263 19 H 5.939110 5.614917 2.437388 4.169595 3.647809 11 12 13 14 15 11 O 0.000000 12 C 3.186295 0.000000 13 C 3.514781 1.487245 0.000000 14 C 3.850240 1.343385 2.485211 0.000000 15 H 4.484943 2.141242 2.770219 1.080323 0.000000 16 H 4.192114 2.136507 3.485598 1.080313 1.801216 17 C 4.425567 2.486554 1.343553 2.942330 2.700851 18 H 4.894081 2.771376 2.140991 2.700622 2.083799 19 H 5.053349 3.487510 2.138086 4.022320 3.723072 16 17 18 19 16 H 0.000000 17 C 4.022501 0.000000 18 H 3.723678 1.080648 0.000000 19 H 5.102542 1.080456 1.800942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2219163 0.9063393 0.8074441 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8848414736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000498 -0.000156 0.000342 Rot= 1.000000 0.000052 -0.000009 -0.000045 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) = -0.101871206734E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.58D-08 Max=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.14D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000535175 -0.000139534 0.000376983 2 6 0.000500491 -0.000125739 0.000357327 3 6 0.000768520 -0.000169309 0.000551083 4 6 0.000696377 -0.000157661 0.000514008 5 1 0.000042437 -0.000011166 0.000029444 6 1 0.000071234 -0.000012922 0.000053851 7 1 0.000083297 -0.000013424 0.000069536 8 1 0.000038637 -0.000010127 0.000027521 9 16 -0.001748823 0.000496105 -0.001536230 10 8 -0.000498608 0.000233584 0.000023070 11 8 -0.001741381 0.000341476 -0.001280695 12 6 0.000457525 -0.000123760 0.000302449 13 6 0.000406129 -0.000110935 0.000277799 14 6 0.000139835 -0.000084671 0.000096864 15 1 -0.000014220 -0.000011296 -0.000009272 16 1 0.000013817 -0.000006899 0.000009351 17 6 0.000225072 -0.000082039 0.000126089 18 1 0.000010074 -0.000005781 0.000004403 19 1 0.000014412 -0.000005904 0.000006418 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748823 RMS 0.000495643 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003519315 at pt 71 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.62722 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104431 -1.301013 1.682785 2 6 0 0.072801 0.034145 1.736519 3 6 0 1.393221 -1.521100 -0.226715 4 6 0 0.577705 -2.102645 0.674361 5 1 0 -0.755379 -1.825083 2.381217 6 1 0 0.391912 -3.175095 0.675643 7 1 0 1.895179 -2.104775 -0.999528 8 1 0 -0.426365 0.646625 2.488424 9 16 0 -1.759531 0.196125 -0.625634 10 8 0 -1.959838 1.590004 -0.582457 11 8 0 -1.224731 -0.741898 -1.530749 12 6 0 1.642868 -0.068215 -0.239501 13 6 0 0.975224 0.744050 0.812303 14 6 0 2.434129 0.472063 -1.181149 15 1 0 2.649160 1.528465 -1.250874 16 1 0 2.917241 -0.108045 -1.953895 17 6 0 1.170461 2.066766 0.944251 18 1 0 1.822311 2.643417 0.303666 19 1 0 0.683149 2.667854 1.698308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347941 0.000000 3 C 2.436718 2.831357 0.000000 4 C 1.457684 2.439053 1.347294 0.000000 5 H 1.089123 2.135005 3.392669 2.183463 0.000000 6 H 2.184691 3.395072 2.133675 1.088425 2.459226 7 H 3.440825 3.921988 1.090815 2.130175 4.305011 8 H 2.132133 1.090716 3.921978 3.443467 2.495813 9 S 3.210853 2.993902 3.612180 3.526614 3.759622 10 O 4.114832 3.453978 4.587868 4.653426 4.679413 11 O 3.448838 3.600121 3.026769 3.156409 4.086204 12 C 2.875418 2.525914 1.474233 2.471563 3.963122 13 C 2.470966 1.473942 2.526893 2.877624 3.472307 14 C 4.217843 3.778944 2.442771 3.676730 5.304742 15 H 4.918797 4.218427 3.453423 4.602436 6.002437 16 H 4.876384 4.661567 2.702316 4.044699 5.935449 17 C 3.675965 2.442149 3.780684 4.219975 4.573863 18 H 4.601395 3.452847 4.220027 4.920525 5.561313 19 H 4.046286 2.703776 4.664467 4.880291 4.766782 6 7 8 9 10 6 H 0.000000 7 H 2.492307 0.000000 8 H 4.308282 5.012542 0.000000 9 S 4.205610 4.334841 3.417257 0.000000 10 O 5.460743 5.355978 3.559749 1.408861 0.000000 11 O 3.660895 3.445790 4.326562 1.408947 2.622481 12 C 3.472043 2.188351 3.497756 3.434428 3.980804 13 C 3.964672 3.499265 2.187081 3.137956 3.357913 14 C 4.573848 2.638853 4.656035 4.239283 4.573310 15 H 5.561485 3.719153 4.921265 4.647861 4.657620 16 H 4.764300 2.437696 5.611010 4.871242 5.343231 17 C 5.306166 4.658889 2.636499 3.814275 3.515239 18 H 6.003290 4.924323 3.717108 4.436489 4.024865 19 H 5.938915 5.614741 2.437349 4.180531 3.653632 11 12 13 14 15 11 O 0.000000 12 C 3.216254 0.000000 13 C 3.540866 1.487217 0.000000 14 C 3.870810 1.343389 2.485203 0.000000 15 H 4.498879 2.141235 2.770211 1.080318 0.000000 16 H 4.211503 2.136530 3.485592 1.080305 1.801186 17 C 4.444228 2.486479 1.343542 2.942322 2.700906 18 H 4.910183 2.771313 2.140996 2.700699 2.084080 19 H 5.068848 3.487439 2.138067 4.022275 3.723047 16 17 18 19 16 H 0.000000 17 C 4.022474 0.000000 18 H 3.723707 1.080641 0.000000 19 H 5.102486 1.080454 1.800920 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2201467 0.8975419 0.8011788 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4070358953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000516 -0.000157 0.000357 Rot= 1.000000 0.000050 -0.000010 -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) = -0.104470358073E-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=1.46D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=3.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.50D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.13D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=2.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000514417 -0.000129717 0.000365328 2 6 0.000459825 -0.000113800 0.000327881 3 6 0.000677169 -0.000147683 0.000485117 4 6 0.000646933 -0.000144593 0.000479460 5 1 0.000042348 -0.000010669 0.000030036 6 1 0.000066644 -0.000011446 0.000050373 7 1 0.000071718 -0.000011750 0.000058824 8 1 0.000034947 -0.000009117 0.000024736 9 16 -0.001653479 0.000447811 -0.001427747 10 8 -0.000464054 0.000205146 0.000000844 11 8 -0.001579535 0.000323420 -0.001165515 12 6 0.000409438 -0.000110811 0.000270948 13 6 0.000371173 -0.000100405 0.000253125 14 6 0.000145703 -0.000080959 0.000099972 15 1 -0.000009373 -0.000010393 -0.000006153 16 1 0.000014074 -0.000006706 0.000009558 17 6 0.000224991 -0.000077071 0.000129730 18 1 0.000011351 -0.000005564 0.000005540 19 1 0.000015709 -0.000005693 0.000007944 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653479 RMS 0.000457267 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 = 0.000000037 at pt 90 Maximum DWI gradient std dev = 0.003362166 at pt 71 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 7.93233 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095800 -1.303027 1.689010 2 6 0 0.080454 0.032194 1.741978 3 6 0 1.404082 -1.523561 -0.218775 4 6 0 0.588453 -2.104970 0.682189 5 1 0 -0.746702 -1.827175 2.387383 6 1 0 0.405066 -3.177855 0.685537 7 1 0 1.909207 -2.107797 -0.989081 8 1 0 -0.419533 0.644827 2.493183 9 16 0 -1.769949 0.198835 -0.634435 10 8 0 -1.965688 1.592843 -0.582534 11 8 0 -1.243982 -0.738133 -1.545324 12 6 0 1.649397 -0.070048 -0.234924 13 6 0 0.981304 0.742323 0.816478 14 6 0 2.436763 0.470735 -1.179547 15 1 0 2.648084 1.527689 -1.252130 16 1 0 2.920151 -0.109465 -1.952040 17 6 0 1.174313 2.065546 0.946503 18 1 0 1.824811 2.642473 0.304806 19 1 0 0.686455 2.666787 1.700081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347845 0.000000 3 C 2.436785 2.831416 0.000000 4 C 1.457739 2.438992 1.347227 0.000000 5 H 1.089097 2.134945 3.392656 2.183460 0.000000 6 H 2.184675 3.394975 2.133659 1.088451 2.459102 7 H 3.440912 3.922063 1.090804 2.130151 4.305010 8 H 2.132048 1.090695 3.922014 3.443416 2.495802 9 S 3.233691 3.016472 3.635092 3.550081 3.779304 10 O 4.128250 3.467806 4.604307 4.668723 4.690720 11 O 3.478267 3.626829 3.064127 3.191846 4.110899 12 C 2.875321 2.525901 1.474158 2.471357 3.962989 13 C 2.470814 1.473895 2.526801 2.877402 3.472186 14 C 4.217668 3.778865 2.442689 3.676488 5.304511 15 H 4.918552 4.218283 3.453331 4.602160 6.002145 16 H 4.876248 4.661515 2.702285 4.044504 5.935229 17 C 3.675838 2.442096 3.780524 4.219751 4.573808 18 H 4.601275 3.452796 4.219833 4.920285 5.561256 19 H 4.046167 2.703715 4.664334 4.880099 4.766762 6 7 8 9 10 6 H 0.000000 7 H 2.492351 0.000000 8 H 4.308183 5.012597 0.000000 9 S 4.227890 4.356893 3.435772 0.000000 10 O 5.476133 5.373530 3.570625 1.408640 0.000000 11 O 3.694367 3.482527 4.347624 1.408640 2.623218 12 C 3.471898 2.188304 3.497726 3.453091 3.994356 13 C 3.964466 3.499175 2.187051 3.157518 3.371258 14 C 4.573679 2.638829 4.655929 4.250589 4.582262 15 H 5.561280 3.719125 4.921086 4.654720 4.662563 16 H 4.764188 2.437750 5.610923 4.881411 5.352086 17 C 5.305950 4.658685 2.636477 3.827879 3.524345 18 H 6.003070 4.924056 3.717077 4.447003 4.031994 19 H 5.938714 5.614567 2.437323 4.192216 3.660266 11 12 13 14 15 11 O 0.000000 12 C 3.245787 0.000000 13 C 3.566757 1.487192 0.000000 14 C 3.891406 1.343392 2.485203 0.000000 15 H 4.513103 2.141225 2.770215 1.080313 0.000000 16 H 4.230916 2.136553 3.485594 1.080298 1.801158 17 C 4.462955 2.486410 1.343532 2.942327 2.700977 18 H 4.926354 2.771253 2.141000 2.700784 2.084363 19 H 5.084557 3.487372 2.138048 4.022247 3.723047 16 17 18 19 16 H 0.000000 17 C 4.022459 0.000000 18 H 3.723747 1.080633 0.000000 19 H 5.102447 1.080451 1.800899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2184232 0.8887574 0.7948901 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9314128234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000531 -0.000157 0.000370 Rot= 1.000000 0.000047 -0.000011 -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) = -0.106857944562E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-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=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.42D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=2.46D-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 0.000492011 -0.000119890 0.000352799 2 6 0.000428284 -0.000103742 0.000306140 3 6 0.000595784 -0.000129139 0.000427162 4 6 0.000596379 -0.000131568 0.000443743 5 1 0.000041806 -0.000010060 0.000030206 6 1 0.000061555 -0.000010071 0.000046512 7 1 0.000061585 -0.000010349 0.000049645 8 1 0.000032593 -0.000008323 0.000023101 9 16 -0.001563101 0.000404379 -0.001329010 10 8 -0.000432676 0.000179293 -0.000018961 11 8 -0.001429004 0.000304678 -0.001060720 12 6 0.000367592 -0.000099332 0.000244045 13 6 0.000341898 -0.000091040 0.000233265 14 6 0.000147419 -0.000076543 0.000101012 15 1 -0.000005502 -0.000009458 -0.000003614 16 1 0.000013823 -0.000006406 0.000009442 17 6 0.000221278 -0.000071752 0.000130184 18 1 0.000011759 -0.000005275 0.000006054 19 1 0.000016518 -0.000005401 0.000008996 ------------------------------------------------------------------- Cartesian Forces: Max 0.001563101 RMS 0.000422119 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 = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.003231518 at pt 71 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 8.23745 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086831 -1.305061 1.695533 2 6 0 0.088257 0.030260 1.747571 3 6 0 1.414470 -1.525905 -0.211177 4 6 0 0.599189 -2.107259 0.690050 5 1 0 -0.737418 -1.829319 2.394077 6 1 0 0.418187 -3.180564 0.695446 7 1 0 1.922224 -2.110599 -0.979390 8 1 0 -0.412503 0.643041 2.498108 9 16 0 -1.780655 0.201476 -0.643361 10 8 0 -1.971630 1.595589 -0.582877 11 8 0 -1.262912 -0.734273 -1.559757 12 6 0 1.655795 -0.071830 -0.230440 13 6 0 0.987424 0.740627 0.820685 14 6 0 2.439610 0.469374 -1.177776 15 1 0 2.647599 1.526804 -1.252936 16 1 0 2.923210 -0.110918 -1.950057 17 6 0 1.178404 2.064308 0.948936 18 1 0 1.827535 2.641499 0.306108 19 1 0 0.690194 2.665668 1.702185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347756 0.000000 3 C 2.436845 2.831463 0.000000 4 C 1.457786 2.438932 1.347170 0.000000 5 H 1.089071 2.134888 3.392644 2.183455 0.000000 6 H 2.184657 3.394881 2.133645 1.088473 2.458991 7 H 3.440989 3.922121 1.090795 2.130132 4.305008 8 H 2.131969 1.090673 3.922038 3.443363 2.495788 9 S 3.257164 3.039523 3.657793 3.573780 3.799803 10 O 4.142148 3.482007 4.620342 4.684073 4.702716 11 O 3.507974 3.653572 3.100600 3.227096 4.136192 12 C 2.875235 2.525891 1.474091 2.471172 3.962869 13 C 2.470673 1.473852 2.526712 2.877195 3.472070 14 C 4.217514 3.778801 2.442614 3.676270 5.304303 15 H 4.918336 4.218165 3.453245 4.601912 6.001884 16 H 4.876130 4.661474 2.702256 4.044332 5.935032 17 C 3.675714 2.442045 3.780372 4.219535 4.573744 18 H 4.601156 3.452748 4.219651 4.920055 5.561188 19 H 4.046048 2.703657 4.664205 4.879911 4.766729 6 7 8 9 10 6 H 0.000000 7 H 2.492394 0.000000 8 H 4.308085 5.012632 0.000000 9 S 4.250354 4.378347 3.454801 0.000000 10 O 5.491537 5.390283 3.581996 1.408432 0.000000 11 O 3.727784 3.517981 4.368806 1.408357 2.623897 12 C 3.471767 2.188262 3.497696 3.471943 4.007831 13 C 3.964273 3.499087 2.187023 3.177479 3.384811 14 C 4.573528 2.638807 4.655839 4.262395 4.591438 15 H 5.561095 3.719098 4.920935 4.662350 4.668081 16 H 4.764090 2.437805 5.610848 4.891972 5.361045 17 C 5.305739 4.658493 2.636459 3.842080 3.533959 18 H 6.002854 4.923809 3.717052 4.458053 4.039539 19 H 5.938513 5.614398 2.437305 4.204631 3.667681 11 12 13 14 15 11 O 0.000000 12 C 3.274869 0.000000 13 C 3.592471 1.487169 0.000000 14 C 3.911949 1.343396 2.485210 0.000000 15 H 4.527549 2.141215 2.770227 1.080309 0.000000 16 H 4.250238 2.136575 3.485600 1.080289 1.801131 17 C 4.481699 2.486345 1.343522 2.942339 2.701053 18 H 4.942485 2.771196 2.141002 2.700865 2.084626 19 H 5.100440 3.487308 2.138029 4.022231 3.723061 16 17 18 19 16 H 0.000000 17 C 4.022452 0.000000 18 H 3.723786 1.080625 0.000000 19 H 5.102417 1.080447 1.800877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2167348 0.8799952 0.7885873 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4580566538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000543 -0.000157 0.000381 Rot= 1.000000 0.000044 -0.000013 -0.000035 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) = -0.109052754034E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=3.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.35D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.11D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.99D-09 Max=2.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000469000 -0.000110358 0.000339993 2 6 0.000403941 -0.000095060 0.000290389 3 6 0.000523069 -0.000113147 0.000376119 4 6 0.000546091 -0.000118870 0.000408039 5 1 0.000040974 -0.000009389 0.000030078 6 1 0.000056216 -0.000008850 0.000042478 7 1 0.000052672 -0.000009166 0.000041759 8 1 0.000031234 -0.000007664 0.000022348 9 16 -0.001477058 0.000365264 -0.001239113 10 8 -0.000404115 0.000155826 -0.000036347 11 8 -0.001290351 0.000285729 -0.000966299 12 6 0.000330971 -0.000089073 0.000221015 13 6 0.000317207 -0.000082642 0.000217273 14 6 0.000146031 -0.000071778 0.000100586 15 1 -0.000002406 -0.000008520 -0.000001536 16 1 0.000013204 -0.000006042 0.000009096 17 6 0.000214863 -0.000066260 0.000128329 18 1 0.000011509 -0.000004942 0.000006110 19 1 0.000016949 -0.000005058 0.000009681 ------------------------------------------------------------------- Cartesian Forces: Max 0.001477058 RMS 0.000390012 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 = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.003125395 at pt 71 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 8.54257 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077545 -1.307106 1.702352 2 6 0 0.096297 0.028336 1.753379 3 6 0 1.424372 -1.528134 -0.203920 4 6 0 0.609832 -2.109498 0.697894 5 1 0 -0.727559 -1.831499 2.401290 6 1 0 0.431125 -3.183196 0.705263 7 1 0 1.934231 -2.113195 -0.970446 8 1 0 -0.405094 0.641245 2.503358 9 16 0 -1.791638 0.204045 -0.652420 10 8 0 -1.977669 1.598236 -0.583496 11 8 0 -1.281479 -0.730334 -1.574051 12 6 0 1.662072 -0.073563 -0.226029 13 6 0 0.993617 0.738959 0.824963 14 6 0 2.442636 0.467990 -1.175851 15 1 0 2.647663 1.525828 -1.253313 16 1 0 2.926347 -0.112385 -1.947988 17 6 0 1.182696 2.063065 0.951524 18 1 0 1.830380 2.640521 0.307488 19 1 0 0.694330 2.664515 1.704591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347676 0.000000 3 C 2.436900 2.831502 0.000000 4 C 1.457825 2.438873 1.347119 0.000000 5 H 1.089046 2.134834 3.392633 2.183450 0.000000 6 H 2.184638 3.394790 2.133632 1.088493 2.458890 7 H 3.441056 3.922165 1.090786 2.130118 4.305006 8 H 2.131894 1.090651 3.922054 3.443307 2.495769 9 S 3.281257 3.063175 3.680261 3.597622 3.821105 10 O 4.156511 3.496699 4.635962 4.699405 4.715379 11 O 3.537928 3.680440 3.136140 3.262036 4.162057 12 C 2.875160 2.525884 1.474030 2.471006 3.962761 13 C 2.470543 1.473813 2.526630 2.877003 3.471960 14 C 4.217384 3.778755 2.442544 3.676076 5.304123 15 H 4.918153 4.218074 3.453165 4.601691 6.001657 16 H 4.876034 4.661449 2.702230 4.044180 5.934863 17 C 3.675595 2.441998 3.780233 4.219334 4.573677 18 H 4.601041 3.452703 4.219486 4.919841 5.561117 19 H 4.045933 2.703602 4.664085 4.879732 4.766687 6 7 8 9 10 6 H 0.000000 7 H 2.492434 0.000000 8 H 4.307987 5.012653 0.000000 9 S 4.272866 4.399186 3.474563 0.000000 10 O 5.506839 5.406237 3.594091 1.408235 0.000000 11 O 3.760959 3.552102 4.390278 1.408094 2.624522 12 C 3.471650 2.188224 3.497668 3.490987 4.021244 13 C 3.964092 3.499004 2.186996 3.197881 3.398625 14 C 4.573393 2.638784 4.655767 4.274660 4.600808 15 H 5.560932 3.719070 4.920812 4.670715 4.674141 16 H 4.764006 2.437853 5.610788 4.902857 5.370050 17 C 5.305540 4.658317 2.636444 3.856845 3.544045 18 H 6.002651 4.923588 3.717028 4.469548 4.047400 19 H 5.938321 5.614240 2.437291 4.217754 3.675850 11 12 13 14 15 11 O 0.000000 12 C 3.303483 0.000000 13 C 3.618031 1.487147 0.000000 14 C 3.932375 1.343399 2.485223 0.000000 15 H 4.542169 2.141204 2.770246 1.080304 0.000000 16 H 4.269367 2.136596 3.485611 1.080281 1.801104 17 C 4.500418 2.486284 1.343512 2.942352 2.701122 18 H 4.958480 2.771141 2.141002 2.700934 2.084849 19 H 5.116475 3.487247 2.138010 4.022219 3.723079 16 17 18 19 16 H 0.000000 17 C 4.022445 0.000000 18 H 3.723816 1.080617 0.000000 19 H 5.102392 1.080442 1.800856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2150710 0.8712648 0.7822805 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9870764367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000553 -0.000155 0.000391 Rot= 1.000000 0.000041 -0.000016 -0.000032 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) = -0.111072514742E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.27D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=2.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000446245 -0.000101337 0.000327440 2 6 0.000385080 -0.000087371 0.000279082 3 6 0.000457902 -0.000099267 0.000331028 4 6 0.000497156 -0.000106715 0.000373297 5 1 0.000039990 -0.000008693 0.000029757 6 1 0.000050825 -0.000007799 0.000038432 7 1 0.000044777 -0.000008153 0.000034966 8 1 0.000030601 -0.000007089 0.000022228 9 16 -0.001394750 0.000329965 -0.001157208 10 8 -0.000378068 0.000134542 -0.000051375 11 8 -0.001163853 0.000267003 -0.000881968 12 6 0.000298654 -0.000079845 0.000201188 13 6 0.000296090 -0.000075053 0.000204295 14 6 0.000142469 -0.000066898 0.000099198 15 1 0.000000075 -0.000007606 0.000000171 16 1 0.000012339 -0.000005651 0.000008616 17 6 0.000206587 -0.000060750 0.000124896 18 1 0.000010784 -0.000004598 0.000005866 19 1 0.000017096 -0.000004686 0.000010090 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394750 RMS 0.000360754 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.003049311 at pt 71 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 8.84768 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067957 -1.309151 1.709471 2 6 0 0.104649 0.026416 1.759475 3 6 0 1.433770 -1.530249 -0.197007 4 6 0 0.620308 -2.111673 0.705677 5 1 0 -0.717145 -1.833702 2.409019 6 1 0 0.443745 -3.185729 0.714898 7 1 0 1.945213 -2.115593 -0.962247 8 1 0 -0.397148 0.639421 2.509071 9 16 0 -1.802878 0.206535 -0.661619 10 8 0 -1.983807 1.600774 -0.584395 11 8 0 -1.299653 -0.726329 -1.588212 12 6 0 1.668231 -0.075249 -0.221673 13 6 0 0.999911 0.737316 0.829343 14 6 0 2.445808 0.466594 -1.173782 15 1 0 2.648247 1.524776 -1.253272 16 1 0 2.929500 -0.113851 -1.945866 17 6 0 1.187154 2.061831 0.954243 18 1 0 1.833250 2.639565 0.308875 19 1 0 0.698829 2.663346 1.707277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347602 0.000000 3 C 2.436949 2.831535 0.000000 4 C 1.457859 2.438815 1.347075 0.000000 5 H 1.089022 2.134781 3.392623 2.183443 0.000000 6 H 2.184619 3.394702 2.133620 1.088511 2.458798 7 H 3.441115 3.922200 1.090777 2.130107 4.305003 8 H 2.131821 1.090628 3.922063 3.443249 2.495746 9 S 3.305953 3.087523 3.702455 3.621521 3.843203 10 O 4.171327 3.511977 4.651151 4.714654 4.728699 11 O 3.568119 3.707519 3.170700 3.296567 4.188491 12 C 2.875096 2.525881 1.473976 2.470859 3.962666 13 C 2.470424 1.473777 2.526555 2.876827 3.471858 14 C 4.217278 3.778728 2.442477 3.675905 5.303970 15 H 4.918002 4.218011 3.453089 4.601497 6.001468 16 H 4.875959 4.661439 2.702203 4.044050 5.934723 17 C 3.675485 2.441952 3.780110 4.219151 4.573610 18 H 4.600936 3.452659 4.219342 4.919648 5.561047 19 H 4.045824 2.703549 4.663976 4.879567 4.766641 6 7 8 9 10 6 H 0.000000 7 H 2.492471 0.000000 8 H 4.307892 5.012664 0.000000 9 S 4.295297 4.419371 3.495246 0.000000 10 O 5.521937 5.421379 3.607107 1.408049 0.000000 11 O 3.793733 3.584835 4.412201 1.407852 2.625095 12 C 3.471544 2.188189 3.497643 3.510207 4.034601 13 C 3.963925 3.498926 2.186971 3.218745 3.412739 14 C 4.573274 2.638756 4.655714 4.287339 4.610339 15 H 5.560789 3.719037 4.920722 4.679778 4.680715 16 H 4.763935 2.437888 5.610746 4.913994 5.379045 17 C 5.305359 4.658161 2.636428 3.872134 3.554571 18 H 6.002469 4.923395 3.717003 4.481397 4.055483 19 H 5.938145 5.614097 2.437275 4.231563 3.684746 11 12 13 14 15 11 O 0.000000 12 C 3.331616 0.000000 13 C 3.643463 1.487128 0.000000 14 C 3.952631 1.343403 2.485240 0.000000 15 H 4.556925 2.141193 2.770269 1.080300 0.000000 16 H 4.288214 2.136616 3.485625 1.080272 1.801079 17 C 4.519084 2.486228 1.343503 2.942360 2.701175 18 H 4.974260 2.771088 2.141002 2.700982 2.085013 19 H 5.132648 3.487190 2.137992 4.022208 3.723093 16 17 18 19 16 H 0.000000 17 C 4.022437 0.000000 18 H 3.723831 1.080609 0.000000 19 H 5.102369 1.080436 1.800834 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2134218 0.8625771 0.7759805 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5186360963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000559 -0.000152 0.000400 Rot= 1.000000 0.000038 -0.000019 -0.000029 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) = -0.112933907146E-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=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.08D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.94D-09 Max=2.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000424324 -0.000092942 0.000315450 2 6 0.000370273 -0.000080424 0.000270960 3 6 0.000399279 -0.000087146 0.000291055 4 6 0.000450421 -0.000095238 0.000340238 5 1 0.000038966 -0.000008003 0.000029317 6 1 0.000045552 -0.000006913 0.000034515 7 1 0.000037732 -0.000007266 0.000029096 8 1 0.000030463 -0.000006576 0.000022506 9 16 -0.001315643 0.000298021 -0.001082537 10 8 -0.000354283 0.000115286 -0.000064118 11 8 -0.001049471 0.000248833 -0.000807177 12 6 0.000269876 -0.000071518 0.000183995 13 6 0.000277698 -0.000068150 0.000193610 14 6 0.000137494 -0.000062062 0.000097224 15 1 0.000002083 -0.000006729 0.000001591 16 1 0.000011332 -0.000005248 0.000008071 17 6 0.000197129 -0.000055345 0.000120467 18 1 0.000009728 -0.000004273 0.000005447 19 1 0.000017046 -0.000004305 0.000010292 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315643 RMS 0.000334142 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 = 0.000000030 at pt 47 Maximum DWI gradient std dev = 0.003007694 at pt 71 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.15280 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058077 -1.311187 1.716895 2 6 0 0.113371 0.024496 1.765918 3 6 0 1.442634 -1.532249 -0.190443 4 6 0 0.630554 -2.113773 0.713362 5 1 0 -0.706185 -1.835918 2.417275 6 1 0 0.455936 -3.188147 0.724278 7 1 0 1.955141 -2.117799 -0.954803 8 1 0 -0.388534 0.637557 2.515362 9 16 0 -1.814346 0.208940 -0.670959 10 8 0 -1.990044 1.603195 -0.585577 11 8 0 -1.317413 -0.722272 -1.602258 12 6 0 1.674269 -0.076886 -0.217362 13 6 0 1.006321 0.735700 0.833849 14 6 0 2.449101 0.465195 -1.171577 15 1 0 2.649329 1.523660 -1.252818 16 1 0 2.932616 -0.115306 -1.943717 17 6 0 1.191744 2.060619 0.957075 18 1 0 1.836062 2.638650 0.310208 19 1 0 0.703663 2.662174 1.710224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347534 0.000000 3 C 2.436995 2.831562 0.000000 4 C 1.457887 2.438759 1.347036 0.000000 5 H 1.088998 2.134731 3.392614 2.183436 0.000000 6 H 2.184600 3.394619 2.133608 1.088527 2.458717 7 H 3.441168 3.922227 1.090769 2.130099 4.304999 8 H 2.131749 1.090605 3.922068 3.443190 2.495716 9 S 3.331233 3.112633 3.724320 3.645391 3.866091 10 O 4.186585 3.527914 4.665878 4.729760 4.742669 11 O 3.598545 3.734892 3.204239 3.330608 4.215502 12 C 2.875043 2.525883 1.473927 2.470727 3.962583 13 C 2.470316 1.473745 2.526488 2.876667 3.471762 14 C 4.217196 3.778720 2.442413 3.675756 5.303848 15 H 4.917885 4.217978 3.453018 4.601329 6.001317 16 H 4.875906 4.661446 2.702174 4.043937 5.934613 17 C 3.675386 2.441908 3.780006 4.218990 4.573546 18 H 4.600842 3.452616 4.219223 4.919482 5.560981 19 H 4.045725 2.703496 4.663883 4.879420 4.766594 6 7 8 9 10 6 H 0.000000 7 H 2.492503 0.000000 8 H 4.307798 5.012669 0.000000 9 S 4.317530 4.438842 3.517001 0.000000 10 O 5.536740 5.435680 3.621203 1.407873 0.000000 11 O 3.825973 3.616118 4.434720 1.407628 2.625618 12 C 3.471450 2.188157 3.497623 3.529572 4.047894 13 C 3.963774 3.498856 2.186947 3.240075 3.427174 14 C 4.573169 2.638721 4.655685 4.300380 4.620005 15 H 5.560665 3.718996 4.920667 4.689503 4.687783 16 H 4.763874 2.437907 5.610725 4.925312 5.387984 17 C 5.305201 4.658029 2.636408 3.887903 3.565500 18 H 6.002313 4.923235 3.716975 4.493513 4.063703 19 H 5.937989 5.613974 2.437256 4.246028 3.694346 11 12 13 14 15 11 O 0.000000 12 C 3.359259 0.000000 13 C 3.668793 1.487111 0.000000 14 C 3.972681 1.343407 2.485261 0.000000 15 H 4.571801 2.141181 2.770295 1.080296 0.000000 16 H 4.306710 2.136636 3.485642 1.080263 1.801056 17 C 4.537680 2.486175 1.343494 2.942360 2.701204 18 H 4.989763 2.771037 2.141002 2.701002 2.085103 19 H 5.148957 3.487136 2.137975 4.022194 3.723096 16 17 18 19 16 H 0.000000 17 C 4.022422 0.000000 18 H 3.723826 1.080602 0.000000 19 H 5.102344 1.080428 1.800812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2117782 0.8539440 0.7696987 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0529705770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000564 -0.000149 0.000409 Rot= 1.000000 0.000035 -0.000023 -0.000026 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) = -0.114652479394E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.46D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.13D-08 Max=6.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.07D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=2.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000403624 -0.000085237 0.000304182 2 6 0.000358325 -0.000074047 0.000264957 3 6 0.000346401 -0.000076516 0.000255542 4 6 0.000406432 -0.000084509 0.000309344 5 1 0.000037974 -0.000007334 0.000028795 6 1 0.000040509 -0.000006163 0.000030817 7 1 0.000031397 -0.000006461 0.000024025 8 1 0.000030656 -0.000006124 0.000022985 9 16 -0.001239210 0.000269013 -0.001014310 10 8 -0.000332559 0.000097893 -0.000074708 11 8 -0.000946911 0.000231501 -0.000741203 12 6 0.000243998 -0.000063980 0.000168951 13 6 0.000261368 -0.000061839 0.000184640 14 6 0.000131692 -0.000057372 0.000094932 15 1 0.000003732 -0.000005907 0.000002784 16 1 0.000010252 -0.000004841 0.000007508 17 6 0.000187005 -0.000050150 0.000115462 18 1 0.000008448 -0.000003995 0.000004953 19 1 0.000016867 -0.000003930 0.000010344 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239210 RMS 0.000309948 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.003012249 at pt 95 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.45791 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047914 -1.313207 1.724633 2 6 0 0.122510 0.022577 1.772755 3 6 0 1.450935 -1.534133 -0.184239 4 6 0 0.640516 -2.115787 0.720922 5 1 0 -0.694679 -1.838136 2.426068 6 1 0 0.467602 -3.190434 0.733343 7 1 0 1.963977 -2.119816 -0.948127 8 1 0 -0.379152 0.635646 2.522322 9 16 0 -1.826002 0.211255 -0.680438 10 8 0 -1.996379 1.605489 -0.587038 11 8 0 -1.334752 -0.718177 -1.616208 12 6 0 1.680177 -0.078473 -0.213090 13 6 0 1.012856 0.734113 0.838499 14 6 0 2.452492 0.463799 -1.169240 15 1 0 2.650896 1.522490 -1.251951 16 1 0 2.935652 -0.116739 -1.941561 17 6 0 1.196437 2.059440 0.960002 18 1 0 1.838745 2.637794 0.311438 19 1 0 0.708807 2.661012 1.713417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347471 0.000000 3 C 2.437036 2.831587 0.000000 4 C 1.457912 2.438705 1.347002 0.000000 5 H 1.088976 2.134682 3.392607 2.183429 0.000000 6 H 2.184581 3.394541 2.133597 1.088541 2.458644 7 H 3.441216 3.922250 1.090762 2.130091 4.304997 8 H 2.131679 1.090582 3.922069 3.443131 2.495680 9 S 3.357074 3.138543 3.745786 3.669148 3.889765 10 O 4.202276 3.544562 4.680111 4.744667 4.757287 11 O 3.629219 3.762631 3.236723 3.364101 4.243112 12 C 2.875001 2.525889 1.473883 2.470611 3.962513 13 C 2.470220 1.473715 2.526430 2.876524 3.471674 14 C 4.217141 3.778734 2.442351 3.675627 5.303757 15 H 4.917804 4.217976 3.452949 4.601186 6.001208 16 H 4.875877 4.661472 2.702143 4.043842 5.934535 17 C 3.675299 2.441864 3.779924 4.218854 4.573486 18 H 4.600762 3.452575 4.219131 4.919346 5.560921 19 H 4.045636 2.703444 4.663807 4.879295 4.766548 6 7 8 9 10 6 H 0.000000 7 H 2.492530 0.000000 8 H 4.307706 5.012668 0.000000 9 S 4.339457 4.457521 3.539937 0.000000 10 O 5.551170 5.449101 3.636501 1.407707 0.000000 11 O 3.857580 3.645893 4.457963 1.407421 2.626092 12 C 3.471366 2.188128 3.497610 3.549035 4.061111 13 C 3.963639 3.498796 2.186925 3.261851 3.441940 14 C 4.573077 2.638675 4.655681 4.313725 4.629780 15 H 5.560559 3.718946 4.920651 4.699849 4.695333 16 H 4.763821 2.437905 5.610727 4.936737 5.396826 17 C 5.305069 4.657924 2.636383 3.904097 3.576798 18 H 6.002190 4.923113 3.716943 4.505805 4.071988 19 H 5.937858 5.613875 2.437230 4.261116 3.704626 11 12 13 14 15 11 O 0.000000 12 C 3.386408 0.000000 13 C 3.694049 1.487095 0.000000 14 C 3.992501 1.343411 2.485284 0.000000 15 H 4.586792 2.141170 2.770323 1.080292 0.000000 16 H 4.324805 2.136656 3.485661 1.080254 1.801033 17 C 4.556197 2.486125 1.343487 2.942348 2.701203 18 H 5.004942 2.770989 2.141001 2.700990 2.085108 19 H 5.165409 3.487085 2.137959 4.022175 3.723083 16 17 18 19 16 H 0.000000 17 C 4.022399 0.000000 18 H 3.723797 1.080596 0.000000 19 H 5.102314 1.080420 1.800790 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2101328 0.8453785 0.7634474 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5903815602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000567 -0.000145 0.000417 Rot= 1.000000 0.000033 -0.000026 -0.000023 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) = -0.116242518568E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-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=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.42D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.05D-08 Max=6.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.90D-09 Max=2.37D-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 0.000384315 -0.000078234 0.000293652 2 6 0.000348293 -0.000068131 0.000260227 3 6 0.000298615 -0.000067149 0.000223948 4 6 0.000365503 -0.000074536 0.000280872 5 1 0.000037064 -0.000006696 0.000028206 6 1 0.000035773 -0.000005516 0.000027399 7 1 0.000025662 -0.000005702 0.000019664 8 1 0.000031051 -0.000005740 0.000023497 9 16 -0.001164988 0.000242561 -0.000951729 10 8 -0.000312722 0.000082244 -0.000083299 11 8 -0.000855619 0.000215195 -0.000683195 12 6 0.000220549 -0.000057164 0.000155681 13 6 0.000246546 -0.000056049 0.000176900 14 6 0.000125478 -0.000052888 0.000092487 15 1 0.000005089 -0.000005156 0.000003789 16 1 0.000009163 -0.000004438 0.000006973 17 6 0.000176600 -0.000045244 0.000110185 18 1 0.000007028 -0.000003785 0.000004465 19 1 0.000016600 -0.000003572 0.000010275 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164988 RMS 0.000287929 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 = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.003068572 at pt 95 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.76302 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037471 -1.315204 1.732690 2 6 0 0.132094 0.020659 1.780018 3 6 0 1.458641 -1.535897 -0.178403 4 6 0 0.650150 -2.117709 0.728335 5 1 0 -0.682626 -1.840350 2.435413 6 1 0 0.478671 -3.192583 0.742053 7 1 0 1.971680 -2.121644 -0.942236 8 1 0 -0.368925 0.633685 2.530016 9 16 0 -1.837800 0.213473 -0.690047 10 8 0 -2.002810 1.607645 -0.588773 11 8 0 -1.351672 -0.714056 -1.630086 12 6 0 1.685941 -0.080005 -0.208852 13 6 0 1.019516 0.732558 0.843303 14 6 0 2.455961 0.462414 -1.166775 15 1 0 2.652937 1.521275 -1.250670 16 1 0 2.938575 -0.118143 -1.939411 17 6 0 1.201205 2.058303 0.963012 18 1 0 1.841237 2.637010 0.312527 19 1 0 0.714236 2.659871 1.716845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347413 0.000000 3 C 2.437075 2.831608 0.000000 4 C 1.457932 2.438654 1.346972 0.000000 5 H 1.088954 2.134634 3.392602 2.183423 0.000000 6 H 2.184563 3.394467 2.133585 1.088553 2.458579 7 H 3.441259 3.922270 1.090756 2.130085 4.304994 8 H 2.131610 1.090559 3.922068 3.443071 2.495638 9 S 3.383444 3.165261 3.766775 3.692710 3.914219 10 O 4.218388 3.561953 4.693815 4.759331 4.772552 11 O 3.660160 3.790802 3.268129 3.397011 4.271351 12 C 2.874970 2.525901 1.473844 2.470510 3.962456 13 C 2.470134 1.473687 2.526381 2.876399 3.471593 14 C 4.217111 3.778768 2.442289 3.675518 5.303697 15 H 4.917758 4.218005 3.452883 4.601067 6.001142 16 H 4.875872 4.661518 2.702107 4.043763 5.934490 17 C 3.675224 2.441821 3.779864 4.218745 4.573431 18 H 4.600696 3.452534 4.219070 4.919241 5.560870 19 H 4.045558 2.703391 4.663751 4.879193 4.766503 6 7 8 9 10 6 H 0.000000 7 H 2.492552 0.000000 8 H 4.307616 5.012665 0.000000 9 S 4.360981 4.475322 3.564124 0.000000 10 O 5.565162 5.461603 3.653085 1.407552 0.000000 11 O 3.888482 3.674114 4.482036 1.407232 2.626520 12 C 3.471291 2.188102 3.497603 3.568533 4.074234 13 C 3.963520 3.498747 2.186904 3.284032 3.457033 14 C 4.572997 2.638618 4.655704 4.327312 4.639642 15 H 5.560470 3.718884 4.920676 4.710771 4.703354 16 H 4.763775 2.437880 5.610756 4.948195 5.405538 17 C 5.304967 4.657849 2.636351 3.920657 3.588431 18 H 6.002102 4.923031 3.716905 4.518186 4.080274 19 H 5.937754 5.613801 2.437194 4.276784 3.715561 11 12 13 14 15 11 O 0.000000 12 C 3.413066 0.000000 13 C 3.719258 1.487081 0.000000 14 C 4.012084 1.343416 2.485310 0.000000 15 H 4.601908 2.141159 2.770354 1.080289 0.000000 16 H 4.342466 2.136675 3.485681 1.080245 1.801012 17 C 4.574638 2.486080 1.343481 2.942323 2.701169 18 H 5.019767 2.770943 2.141001 2.700942 2.085020 19 H 5.182018 3.487038 2.137945 4.022149 3.723051 16 17 18 19 16 H 0.000000 17 C 4.022366 0.000000 18 H 3.723741 1.080590 0.000000 19 H 5.102279 1.080410 1.800767 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2084803 0.8368940 0.7572384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1312240139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000568 -0.000140 0.000424 Rot= 1.000000 0.000030 -0.000030 -0.000020 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) = -0.117716924186E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=4.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.84D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.98D-08 Max=6.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000366397 -0.000071911 0.000283727 2 6 0.000339426 -0.000062622 0.000256104 3 6 0.000255415 -0.000058887 0.000195852 4 6 0.000327751 -0.000065288 0.000254916 5 1 0.000036257 -0.000006089 0.000027545 6 1 0.000031382 -0.000004931 0.000024294 7 1 0.000020443 -0.000004950 0.000015952 8 1 0.000031560 -0.000005436 0.000023917 9 16 -0.001092530 0.000218317 -0.000893979 10 8 -0.000294631 0.000068221 -0.000090078 11 8 -0.000774876 0.000200059 -0.000632231 12 6 0.000199176 -0.000051017 0.000143873 13 6 0.000232841 -0.000050729 0.000170036 14 6 0.000119121 -0.000048645 0.000089973 15 1 0.000006215 -0.000004494 0.000004644 16 1 0.000008095 -0.000004034 0.000006483 17 6 0.000166148 -0.000040669 0.000104822 18 1 0.000005529 -0.000003659 0.000004039 19 1 0.000016282 -0.000003238 0.000010111 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092530 RMS 0.000267831 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 = 0.000000020 at pt 55 Maximum DWI gradient std dev = 0.003183976 at pt 143 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 10.06813 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026756 -1.317172 1.741073 2 6 0 0.142142 0.018745 1.787727 3 6 0 1.465723 -1.537540 -0.172942 4 6 0 0.659419 -2.119531 0.735587 5 1 0 -0.670022 -1.842553 2.445317 6 1 0 0.489088 -3.194584 0.750381 7 1 0 1.978214 -2.123284 -0.937137 8 1 0 -0.357806 0.631674 2.538488 9 16 0 -1.849682 0.215589 -0.699772 10 8 0 -2.009336 1.609656 -0.590773 11 8 0 -1.368189 -0.709920 -1.643920 12 6 0 1.691547 -0.081480 -0.204649 13 6 0 1.026295 0.731038 0.848264 14 6 0 2.459493 0.461045 -1.164183 15 1 0 2.655444 1.520021 -1.248975 16 1 0 2.941357 -0.119513 -1.937274 17 6 0 1.206019 2.057214 0.966092 18 1 0 1.843491 2.636308 0.313449 19 1 0 0.719928 2.658758 1.720496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347360 0.000000 3 C 2.437110 2.831627 0.000000 4 C 1.457949 2.438605 1.346946 0.000000 5 H 1.088934 2.134588 3.392598 2.183416 0.000000 6 H 2.184546 3.394399 2.133574 1.088564 2.458522 7 H 3.441298 3.922287 1.090751 2.130080 4.304993 8 H 2.131541 1.090537 3.922065 3.443011 2.495588 9 S 3.410299 3.192767 3.787205 3.715997 3.939434 10 O 4.234909 3.580100 4.706958 4.773711 4.788461 11 O 3.691392 3.819457 3.298452 3.429323 4.300251 12 C 2.874949 2.525918 1.473809 2.470422 3.962412 13 C 2.470059 1.473661 2.526342 2.876289 3.471519 14 C 4.217108 3.778825 2.442228 3.675427 5.303670 15 H 4.917748 4.218065 3.452819 4.600971 6.001119 16 H 4.875891 4.661582 2.702066 4.043698 5.934478 17 C 3.675162 2.441777 3.779828 4.218661 4.573382 18 H 4.600645 3.452495 4.219039 4.919169 5.560828 19 H 4.045490 2.703337 4.663715 4.879114 4.766459 6 7 8 9 10 6 H 0.000000 7 H 2.492569 0.000000 8 H 4.307529 5.012659 0.000000 9 S 4.382017 4.492156 3.589589 0.000000 10 O 5.578668 5.473150 3.671004 1.407406 0.000000 11 O 3.918636 3.700751 4.507026 1.407060 2.626903 12 C 3.471226 2.188077 3.497604 3.587994 4.087245 13 C 3.963419 3.498709 2.186884 3.306562 3.472442 14 C 4.572929 2.638548 4.655755 4.341073 4.649574 15 H 5.560398 3.718811 4.920742 4.722217 4.711840 16 H 4.763735 2.437830 5.610811 4.959613 5.414098 17 C 5.304895 4.657804 2.636312 3.937512 3.600368 18 H 6.002051 4.922990 3.716861 4.530566 4.088510 19 H 5.937679 5.613754 2.437148 4.292979 3.727126 11 12 13 14 15 11 O 0.000000 12 C 3.439248 0.000000 13 C 3.744449 1.487069 0.000000 14 C 4.031433 1.343421 2.485337 0.000000 15 H 4.617168 2.141149 2.770385 1.080285 0.000000 16 H 4.359682 2.136694 3.485703 1.080236 1.800992 17 C 4.593010 2.486038 1.343476 2.942283 2.701098 18 H 5.034225 2.770899 2.141002 2.700856 2.084834 19 H 5.198800 3.486995 2.137932 4.022114 3.722997 16 17 18 19 16 H 0.000000 17 C 4.022322 0.000000 18 H 3.723656 1.080585 0.000000 19 H 5.102237 1.080400 1.800744 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2068174 0.8285039 0.7510835 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6758798131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000567 -0.000135 0.000432 Rot= 1.000000 0.000027 -0.000035 -0.000016 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119087120289E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.71D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.91D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=9.93D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.86D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000349756 -0.000066235 0.000274219 2 6 0.000331157 -0.000057459 0.000252066 3 6 0.000216400 -0.000051580 0.000170909 4 6 0.000293145 -0.000056714 0.000231427 5 1 0.000035553 -0.000005516 0.000026792 6 1 0.000027353 -0.000004377 0.000021514 7 1 0.000015677 -0.000004176 0.000012847 8 1 0.000032117 -0.000005224 0.000024148 9 16 -0.001021481 0.000195971 -0.000840228 10 8 -0.000278149 0.000055744 -0.000095240 11 8 -0.000703800 0.000186152 -0.000587396 12 6 0.000179597 -0.000045490 0.000133275 13 6 0.000219939 -0.000045848 0.000163762 14 6 0.000112801 -0.000044660 0.000087443 15 1 0.000007137 -0.000003941 0.000005359 16 1 0.000007073 -0.000003632 0.000006053 17 6 0.000155807 -0.000036457 0.000099481 18 1 0.000003991 -0.000003622 0.000003705 19 1 0.000015928 -0.000002936 0.000009866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021481 RMS 0.000249398 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 = 0.000000017 at pt 59 Maximum DWI gradient std dev = 0.003365093 at pt 143 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 10.37324 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015774 -1.319108 1.749780 2 6 0 0.152658 0.016838 1.795888 3 6 0 1.472158 -1.539059 -0.167861 4 6 0 0.668299 -2.121250 0.742670 5 1 0 -0.656865 -1.844743 2.455787 6 1 0 0.498815 -3.196435 0.758311 7 1 0 1.983552 -2.124738 -0.932835 8 1 0 -0.345768 0.629615 2.547754 9 16 0 -1.861588 0.217601 -0.709596 10 8 0 -2.015959 1.611512 -0.593027 11 8 0 -1.384329 -0.705776 -1.657741 12 6 0 1.696981 -0.082896 -0.200482 13 6 0 1.033182 0.729558 0.853383 14 6 0 2.463071 0.459695 -1.161469 15 1 0 2.658408 1.518733 -1.246867 16 1 0 2.943982 -0.120845 -1.935154 17 6 0 1.210856 2.056180 0.969233 18 1 0 1.845466 2.635694 0.314186 19 1 0 0.725859 2.657681 1.724360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347310 0.000000 3 C 2.437143 2.831643 0.000000 4 C 1.457964 2.438559 1.346923 0.000000 5 H 1.088914 2.134543 3.392596 2.183411 0.000000 6 H 2.184530 3.394336 2.133562 1.088574 2.458473 7 H 3.441333 3.922302 1.090748 2.130076 4.304992 8 H 2.131473 1.090517 3.922061 3.442952 2.495533 9 S 3.437592 3.221016 3.806993 3.738934 3.965384 10 O 4.251825 3.599000 4.719516 4.787780 4.805008 11 O 3.722945 3.848643 3.327705 3.461043 4.329845 12 C 2.874939 2.525941 1.473778 2.470346 3.962381 13 C 2.469993 1.473638 2.526313 2.876195 3.471452 14 C 4.217130 3.778901 2.442167 3.675354 5.303675 15 H 4.917773 4.218156 3.452757 4.600898 6.001138 16 H 4.875934 4.661666 2.702022 4.043648 5.934499 17 C 3.675112 2.441733 3.779815 4.218604 4.573338 18 H 4.600609 3.452456 4.219039 4.919129 5.560794 19 H 4.045432 2.703282 4.663699 4.879058 4.766417 6 7 8 9 10 6 H 0.000000 7 H 2.492580 0.000000 8 H 4.307446 5.012653 0.000000 9 S 4.402488 4.507937 3.616324 0.000000 10 O 5.591651 5.483715 3.690280 1.407270 0.000000 11 O 3.948027 3.725797 4.532998 1.406904 2.627242 12 C 3.471169 2.188055 3.497613 3.607341 4.100127 13 C 3.963333 3.498683 2.186866 3.329369 3.488153 14 C 4.572871 2.638466 4.655833 4.354937 4.659563 15 H 5.560341 3.718726 4.920849 4.734129 4.720787 16 H 4.763701 2.437756 5.610892 4.970919 5.422489 17 C 5.304853 4.657789 2.636265 3.954587 3.612578 18 H 6.002037 4.922991 3.716812 4.542857 4.096656 19 H 5.937633 5.613734 2.437092 4.309642 3.739293 11 12 13 14 15 11 O 0.000000 12 C 3.464976 0.000000 13 C 3.769654 1.487058 0.000000 14 C 4.050568 1.343426 2.485365 0.000000 15 H 4.632601 2.141140 2.770417 1.080283 0.000000 16 H 4.376457 2.136712 3.485726 1.080228 1.800974 17 C 4.611332 2.486000 1.343472 2.942227 2.700992 18 H 5.048316 2.770859 2.141004 2.700734 2.084554 19 H 5.215778 3.486955 2.137921 4.022071 3.722921 16 17 18 19 16 H 0.000000 17 C 4.022267 0.000000 18 H 3.723544 1.080580 0.000000 19 H 5.102188 1.080390 1.800720 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2051433 0.8202210 0.7449934 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2247302484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000565 -0.000130 0.000439 Rot= 1.000000 0.000024 -0.000039 -0.000013 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) = -0.120363026298E-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=2.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.85D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=9.71D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=2.33D-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 0.000334187 -0.000061160 0.000264894 2 6 0.000323067 -0.000052620 0.000247740 3 6 0.000181240 -0.000045117 0.000148828 4 6 0.000261561 -0.000048759 0.000210278 5 1 0.000034937 -0.000004972 0.000025924 6 1 0.000023683 -0.000003827 0.000019053 7 1 0.000011318 -0.000003359 0.000010315 8 1 0.000032668 -0.000005109 0.000024127 9 16 -0.000951521 0.000175269 -0.000789725 10 8 -0.000263164 0.000044727 -0.000098975 11 8 -0.000641455 0.000173480 -0.000547776 12 6 0.000161628 -0.000040548 0.000123685 13 6 0.000207627 -0.000041367 0.000157871 14 6 0.000106592 -0.000040942 0.000084888 15 1 0.000007880 -0.000003509 0.000005953 16 1 0.000006110 -0.000003228 0.000005683 17 6 0.000145651 -0.000032616 0.000094209 18 1 0.000002444 -0.000003677 0.000003486 19 1 0.000015547 -0.000002666 0.000009541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951521 RMS 0.000232384 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 = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.003634623 at pt 191 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 10.67834 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004536 -1.321007 1.758809 2 6 0 0.163636 0.014940 1.804499 3 6 0 1.477932 -1.540453 -0.163157 4 6 0 0.676771 -2.122862 0.749580 5 1 0 -0.643160 -1.846916 2.466817 6 1 0 0.507830 -3.198134 0.765841 7 1 0 1.987680 -2.126006 -0.929322 8 1 0 -0.332805 0.627510 2.557816 9 16 0 -1.873452 0.219505 -0.719498 10 8 0 -2.022684 1.613209 -0.595523 11 8 0 -1.400130 -0.701631 -1.671580 12 6 0 1.702230 -0.084250 -0.196352 13 6 0 1.040163 0.728119 0.858654 14 6 0 2.466685 0.458367 -1.158633 15 1 0 2.661818 1.517414 -1.244353 16 1 0 2.946436 -0.122137 -1.933054 17 6 0 1.215691 2.055204 0.972425 18 1 0 1.847129 2.635173 0.314725 19 1 0 0.732002 2.656644 1.728423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347265 0.000000 3 C 2.437174 2.831658 0.000000 4 C 1.457976 2.438516 1.346903 0.000000 5 H 1.088896 2.134500 3.392596 2.183407 0.000000 6 H 2.184516 3.394278 2.133551 1.088584 2.458432 7 H 3.441366 3.922316 1.090745 2.130071 4.304993 8 H 2.131406 1.090497 3.922056 3.442893 2.495473 9 S 3.465260 3.249944 3.826061 3.761450 3.992031 10 O 4.269125 3.618641 4.731473 4.801519 4.822186 11 O 3.754847 3.878397 3.355921 3.492196 4.360161 12 C 2.874938 2.525968 1.473750 2.470282 3.962361 13 C 2.469937 1.473616 2.526293 2.876116 3.471392 14 C 4.217176 3.778996 2.442107 3.675297 5.303711 15 H 4.917831 4.218275 3.452698 4.600846 6.001197 16 H 4.876000 4.661767 2.701973 4.043612 5.934553 17 C 3.675072 2.441689 3.779823 4.218570 4.573300 18 H 4.600587 3.452419 4.219067 4.919119 5.560769 19 H 4.045383 2.703226 4.663701 4.879023 4.766377 6 7 8 9 10 6 H 0.000000 7 H 2.492588 0.000000 8 H 4.307365 5.012648 0.000000 9 S 4.422328 4.522586 3.644290 0.000000 10 O 5.604091 5.493284 3.710908 1.407143 0.000000 11 O 3.976664 3.749273 4.559999 1.406764 2.627538 12 C 3.471120 2.188034 3.497629 3.626492 4.112868 13 C 3.963263 3.498668 2.186850 3.352373 3.504147 14 C 4.572823 2.638373 4.655937 4.368831 4.669602 15 H 5.560300 3.718631 4.920994 4.746442 4.730192 16 H 4.763673 2.437658 5.610999 4.982043 5.430706 17 C 5.304838 4.657803 2.636213 3.971800 3.625036 18 H 6.002057 4.923030 3.716756 4.554974 4.104682 19 H 5.937612 5.613740 2.437025 4.326703 3.752036 11 12 13 14 15 11 O 0.000000 12 C 3.490286 0.000000 13 C 3.794904 1.487049 0.000000 14 C 4.069518 1.343432 2.485393 0.000000 15 H 4.648238 2.141131 2.770450 1.080280 0.000000 16 H 4.392815 2.136731 3.485749 1.080219 1.800957 17 C 4.629625 2.485965 1.343469 2.942156 2.700852 18 H 5.062051 2.770822 2.141006 2.700577 2.084185 19 H 5.232974 3.486918 2.137913 4.022019 3.722825 16 17 18 19 16 H 0.000000 17 C 4.022201 0.000000 18 H 3.723405 1.080576 0.000000 19 H 5.102132 1.080379 1.800697 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2034594 0.8120565 0.7389772 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7781284950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000562 -0.000125 0.000446 Rot= 1.000000 0.000022 -0.000043 -0.000010 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) = -0.121553099704E-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=2.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.45D-07 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.78D-08 Max=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.82D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000319479 -0.000056643 0.000255526 2 6 0.000314822 -0.000048077 0.000242859 3 6 0.000149658 -0.000039396 0.000129354 4 6 0.000232808 -0.000041358 0.000191290 5 1 0.000034393 -0.000004455 0.000024925 6 1 0.000020355 -0.000003263 0.000016895 7 1 0.000007330 -0.000002483 0.000008319 8 1 0.000033176 -0.000005092 0.000023814 9 16 -0.000882417 0.000155954 -0.000741818 10 8 -0.000249562 0.000035103 -0.000101465 11 8 -0.000586885 0.000162042 -0.000512493 12 6 0.000145112 -0.000036151 0.000114945 13 6 0.000195744 -0.000037256 0.000152182 14 6 0.000100536 -0.000037497 0.000082296 15 1 0.000008459 -0.000003207 0.000006436 16 1 0.000005216 -0.000002828 0.000005379 17 6 0.000135715 -0.000029144 0.000089017 18 1 0.000000918 -0.000003819 0.000003391 19 1 0.000015143 -0.000002431 0.000009148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882417 RMS 0.000216568 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 = 0.000000012 at pt 63 Maximum DWI gradient std dev = 0.004032848 at pt 191 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 10.98345 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006950 -1.322868 1.768151 2 6 0 0.175066 0.013054 1.813547 3 6 0 1.483037 -1.541722 -0.158824 4 6 0 0.684825 -2.124367 0.756317 5 1 0 -0.628913 -1.849069 2.478396 6 1 0 0.516123 -3.199679 0.772976 7 1 0 1.990594 -2.127090 -0.926581 8 1 0 -0.318927 0.625364 2.568657 9 16 0 -1.885205 0.221299 -0.729452 10 8 0 -2.029517 1.614743 -0.598251 11 8 0 -1.415638 -0.697487 -1.685470 12 6 0 1.707281 -0.085542 -0.192261 13 6 0 1.047222 0.726724 0.864070 14 6 0 2.470323 0.457061 -1.155680 15 1 0 2.665660 1.516066 -1.241439 16 1 0 2.948714 -0.123390 -1.930971 17 6 0 1.220501 2.054289 0.975658 18 1 0 1.848456 2.634744 0.315064 19 1 0 0.738332 2.655651 1.732672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347223 0.000000 3 C 2.437204 2.831671 0.000000 4 C 1.457986 2.438475 1.346885 0.000000 5 H 1.088879 2.134458 3.392598 2.183404 0.000000 6 H 2.184503 3.394225 2.133540 1.088593 2.458397 7 H 3.441395 3.922329 1.090744 2.130067 4.304996 8 H 2.131340 1.090478 3.922051 3.442835 2.495407 9 S 3.493239 3.279470 3.844335 3.783479 4.019326 10 O 4.286795 3.639005 4.742826 4.814920 4.839983 11 O 3.787130 3.908750 3.383149 3.522820 4.391225 12 C 2.874947 2.525999 1.473725 2.470227 3.962353 13 C 2.469890 1.473597 2.526281 2.876050 3.471338 14 C 4.217244 3.779108 2.442047 3.675256 5.303773 15 H 4.917918 4.218417 3.452640 4.600814 6.001293 16 H 4.876087 4.661883 2.701921 4.043589 5.934635 17 C 3.675043 2.441646 3.779851 4.218557 4.573266 18 H 4.600576 3.452383 4.219120 4.919134 5.560751 19 H 4.045342 2.703170 4.663720 4.879006 4.766337 6 7 8 9 10 6 H 0.000000 7 H 2.492590 0.000000 8 H 4.307288 5.012642 0.000000 9 S 4.441482 4.536035 3.673420 0.000000 10 O 5.615978 5.501855 3.732867 1.407027 0.000000 11 O 4.004575 3.771220 4.588062 1.406639 2.627794 12 C 3.471079 2.188015 3.497653 3.645364 4.125465 13 C 3.963206 3.498662 2.186836 3.375484 3.520409 14 C 4.572785 2.638269 4.656064 4.382679 4.679692 15 H 5.560272 3.718526 4.921173 4.759089 4.740055 16 H 4.763651 2.437540 5.611128 4.992918 5.438753 17 C 5.304848 4.657842 2.636155 3.989068 3.637720 18 H 6.002107 4.923104 3.716698 4.566832 4.112569 19 H 5.937616 5.613769 2.436952 4.344084 3.765326 11 12 13 14 15 11 O 0.000000 12 C 3.515221 0.000000 13 C 3.820237 1.487041 0.000000 14 C 4.088319 1.343439 2.485423 0.000000 15 H 4.664116 2.141124 2.770482 1.080279 0.000000 16 H 4.408789 2.136749 3.485773 1.080211 1.800941 17 C 4.647914 2.485934 1.343468 2.942073 2.700683 18 H 5.075452 2.770788 2.141010 2.700391 2.083739 19 H 5.250411 3.486885 2.137906 4.021961 3.722712 16 17 18 19 16 H 0.000000 17 C 4.022125 0.000000 18 H 3.723244 1.080574 0.000000 19 H 5.102071 1.080368 1.800673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2017695 0.8040204 0.7330429 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3363830416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000557 -0.000119 0.000452 Rot= 1.000000 0.000020 -0.000047 -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) = -0.122664446496E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.32D-07 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.72D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.81D-09 Max=2.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305418 -0.000052634 0.000245944 2 6 0.000306216 -0.000043801 0.000237237 3 6 0.000121407 -0.000034330 0.000112258 4 6 0.000206668 -0.000034469 0.000174241 5 1 0.000033887 -0.000003959 0.000023775 6 1 0.000017354 -0.000002675 0.000015018 7 1 0.000003692 -0.000001545 0.000006826 8 1 0.000033612 -0.000005169 0.000023197 9 16 -0.000814081 0.000137827 -0.000695957 10 8 -0.000237217 0.000026818 -0.000102875 11 8 -0.000539125 0.000151776 -0.000480769 12 6 0.000129919 -0.000032262 0.000106907 13 6 0.000184180 -0.000033498 0.000146599 14 6 0.000094646 -0.000034317 0.000079654 15 1 0.000008886 -0.000003040 0.000006815 16 1 0.000004390 -0.000002428 0.000005129 17 6 0.000126013 -0.000026025 0.000083902 18 1 -0.000000577 -0.000004042 0.000003413 19 1 0.000014713 -0.000002227 0.000008687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814081 RMS 0.000201758 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 18 Maximum DWI gradient std dev = 0.004661553 at pt 25 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 11.28856 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018670 -1.324689 1.777794 2 6 0 0.186929 0.011183 1.823013 3 6 0 1.487471 -1.542868 -0.154851 4 6 0 0.692457 -2.125764 0.762886 5 1 0 -0.614139 -1.851203 2.490506 6 1 0 0.523694 -3.201073 0.779728 7 1 0 1.992307 -2.127994 -0.924585 8 1 0 -0.304153 0.623179 2.580248 9 16 0 -1.896778 0.222984 -0.739430 10 8 0 -2.036473 1.616110 -0.601199 11 8 0 -1.430905 -0.693344 -1.699445 12 6 0 1.712128 -0.086772 -0.188210 13 6 0 1.054343 0.725375 0.869621 14 6 0 2.473976 0.455777 -1.152613 15 1 0 2.669918 1.514688 -1.238139 16 1 0 2.950811 -0.124606 -1.928902 17 6 0 1.225265 2.053435 0.978924 18 1 0 1.849425 2.634409 0.315200 19 1 0 0.744820 2.654703 1.737091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347185 0.000000 3 C 2.437231 2.831683 0.000000 4 C 1.457995 2.438436 1.346869 0.000000 5 H 1.088863 2.134417 3.392602 2.183403 0.000000 6 H 2.184491 3.394177 2.133529 1.088601 2.458368 7 H 3.441423 3.922341 1.090744 2.130064 4.305000 8 H 2.131276 1.090462 3.922046 3.442779 2.495337 9 S 3.521456 3.309503 3.861750 3.804959 4.047210 10 O 4.304825 3.660069 4.753583 4.827982 4.858388 11 O 3.819824 3.939728 3.409455 3.552966 4.423058 12 C 2.874963 2.526033 1.473703 2.470182 3.962355 13 C 2.469850 1.473579 2.526276 2.875995 3.471290 14 C 4.217330 3.779232 2.441988 3.675228 5.303860 15 H 4.918031 4.218580 3.452585 4.600798 6.001421 16 H 4.876192 4.662011 2.701868 4.043578 5.934743 17 C 3.675022 2.441603 3.779893 4.218562 4.573236 18 H 4.600576 3.452348 4.219195 4.919171 5.560739 19 H 4.045307 2.703114 4.663752 4.879005 4.766298 6 7 8 9 10 6 H 0.000000 7 H 2.492590 0.000000 8 H 4.307215 5.012638 0.000000 9 S 4.459898 4.548226 3.703630 0.000000 10 O 5.627314 5.509443 3.756122 1.406920 0.000000 11 O 4.031806 3.791702 4.617205 1.406529 2.628009 12 C 3.471044 2.187998 3.497682 3.663878 4.137919 13 C 3.963163 3.498666 2.186825 3.398611 3.536928 14 C 4.572755 2.638158 4.656209 4.396408 4.689838 15 H 5.560257 3.718415 4.921379 4.771994 4.750378 16 H 4.763635 2.437406 5.611276 5.003477 5.446640 17 C 5.304878 4.657902 2.636095 4.006301 3.650613 18 H 6.002182 4.923207 3.716637 4.578346 4.120306 19 H 5.937639 5.613817 2.436873 4.361704 3.779136 11 12 13 14 15 11 O 0.000000 12 C 3.539833 0.000000 13 C 3.845688 1.487034 0.000000 14 C 4.107018 1.343445 2.485452 0.000000 15 H 4.680273 2.141118 2.770514 1.080278 0.000000 16 H 4.424426 2.136768 3.485798 1.080204 1.800927 17 C 4.666229 2.485905 1.343468 2.941978 2.700489 18 H 5.088546 2.770758 2.141016 2.700181 2.083230 19 H 5.268110 3.486855 2.137900 4.021896 3.722585 16 17 18 19 16 H 0.000000 17 C 4.022042 0.000000 18 H 3.723064 1.080572 0.000000 19 H 5.102006 1.080356 1.800650 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2000786 0.7961208 0.7271966 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8997519772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000552 -0.000113 0.000458 Rot= 1.000000 0.000017 -0.000051 -0.000005 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) = -0.123702988292E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.20D-07 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.65D-08 Max=6.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.98D-09 Max=9.44D-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 0.000291803 -0.000049081 0.000236001 2 6 0.000297118 -0.000039782 0.000230805 3 6 0.000096250 -0.000029848 0.000097319 4 6 0.000182933 -0.000028046 0.000158929 5 1 0.000033402 -0.000003487 0.000022471 6 1 0.000014649 -0.000002059 0.000013397 7 1 0.000000384 -0.000000547 0.000005790 8 1 0.000033951 -0.000005329 0.000022275 9 16 -0.000746516 0.000120743 -0.000651764 10 8 -0.000226014 0.000019794 -0.000103356 11 8 -0.000497279 0.000142614 -0.000451892 12 6 0.000115952 -0.000028842 0.000099471 13 6 0.000172871 -0.000030057 0.000141027 14 6 0.000088923 -0.000031398 0.000076939 15 1 0.000009165 -0.000003001 0.000007097 16 1 0.000003635 -0.000002032 0.000004929 17 6 0.000116537 -0.000023247 0.000078848 18 1 -0.000002023 -0.000004338 0.000003547 19 1 0.000014260 -0.000002055 0.000008166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746516 RMS 0.000187804 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 = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.005554101 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 11.59367 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030612 -1.326469 1.787722 2 6 0 0.199205 0.009327 1.832873 3 6 0 1.491242 -1.543892 -0.151223 4 6 0 0.699666 -2.127054 0.769292 5 1 0 -0.598853 -1.853317 2.503123 6 1 0 0.530551 -3.202316 0.786114 7 1 0 1.992836 -2.128720 -0.923301 8 1 0 -0.288511 0.620958 2.592553 9 16 0 -1.908103 0.224558 -0.749405 10 8 0 -2.043567 1.617311 -0.604359 11 8 0 -1.445987 -0.689199 -1.713537 12 6 0 1.716765 -0.087941 -0.184199 13 6 0 1.061510 0.724072 0.875295 14 6 0 2.477635 0.454513 -1.149436 15 1 0 2.674574 1.513278 -1.234468 16 1 0 2.952728 -0.125787 -1.926846 17 6 0 1.229961 2.052643 0.982213 18 1 0 1.850019 2.634164 0.315136 19 1 0 0.751436 2.653803 1.741664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347150 0.000000 3 C 2.437257 2.831693 0.000000 4 C 1.458002 2.438399 1.346855 0.000000 5 H 1.088849 2.134379 3.392609 2.183404 0.000000 6 H 2.184481 3.394134 2.133518 1.088610 2.458346 7 H 3.441450 3.922353 1.090745 2.130061 4.305006 8 H 2.131212 1.090446 3.922041 3.442724 2.495265 9 S 3.549833 3.339945 3.878245 3.825831 4.075615 10 O 4.323206 3.681812 4.763760 4.840714 4.877387 11 O 3.852957 3.971350 3.434915 3.582695 4.455674 12 C 2.874985 2.526070 1.473683 2.470145 3.962365 13 C 2.469817 1.473562 2.526276 2.875950 3.471248 14 C 4.217431 3.779366 2.441930 3.675212 5.303965 15 H 4.918164 4.218756 3.452533 4.600797 6.001573 16 H 4.876312 4.662149 2.701814 4.043577 5.934872 17 C 3.675008 2.441561 3.779948 4.218580 4.573210 18 H 4.600584 3.452316 4.219285 4.919225 5.560733 19 H 4.045278 2.703060 4.663794 4.879015 4.766260 6 7 8 9 10 6 H 0.000000 7 H 2.492586 0.000000 8 H 4.307146 5.012635 0.000000 9 S 4.477535 4.559111 3.734822 0.000000 10 O 5.638111 5.516070 3.780633 1.406822 0.000000 11 O 4.058413 3.810801 4.647438 1.406433 2.628186 12 C 3.471015 2.187983 3.497717 3.681953 4.150242 13 C 3.963129 3.498677 2.186816 3.421661 3.553695 14 C 4.572734 2.638042 4.656367 4.409944 4.700050 15 H 5.560254 3.718299 4.921606 4.785082 4.761167 16 H 4.763625 2.437261 5.611437 5.013660 5.454386 17 C 5.304924 4.657978 2.636034 4.023412 3.663702 18 H 6.002276 4.923332 3.716577 4.589437 4.127890 19 H 5.937676 5.613880 2.436793 4.379476 3.793440 11 12 13 14 15 11 O 0.000000 12 C 3.564181 0.000000 13 C 3.871295 1.487028 0.000000 14 C 4.125664 1.343452 2.485480 0.000000 15 H 4.696748 2.141114 2.770546 1.080277 0.000000 16 H 4.439779 2.136786 3.485823 1.080198 1.800914 17 C 4.684599 2.485879 1.343468 2.941877 2.700277 18 H 5.101364 2.770731 2.141023 2.699954 2.082678 19 H 5.286090 3.486828 2.137897 4.021828 3.722448 16 17 18 19 16 H 0.000000 17 C 4.021953 0.000000 18 H 3.722872 1.080570 0.000000 19 H 5.101938 1.080345 1.800626 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1983937 0.7883644 0.7214432 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4684434008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000546 -0.000108 0.000464 Rot= 1.000000 0.000015 -0.000054 -0.000002 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) = -0.124673667400E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.21D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.59D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.88D-09 Max=9.30D-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 0.000278505 -0.000045950 0.000225627 2 6 0.000287477 -0.000036001 0.000223537 3 6 0.000073961 -0.000025876 0.000084324 4 6 0.000161375 -0.000022056 0.000145151 5 1 0.000032913 -0.000003034 0.000021018 6 1 0.000012223 -0.000001418 0.000012006 7 1 -0.000002604 0.000000502 0.000005172 8 1 0.000034183 -0.000005566 0.000021070 9 16 -0.000679868 0.000104568 -0.000609040 10 8 -0.000215824 0.000013946 -0.000103043 11 8 -0.000460512 0.000134507 -0.000425217 12 6 0.000103124 -0.000025855 0.000092553 13 6 0.000161777 -0.000026905 0.000135422 14 6 0.000083351 -0.000028728 0.000074142 15 1 0.000009315 -0.000003084 0.000007290 16 1 0.000002946 -0.000001646 0.000004770 17 6 0.000107291 -0.000020797 0.000073843 18 1 -0.000003412 -0.000004698 0.000003787 19 1 0.000013779 -0.000001909 0.000007587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679868 RMS 0.000174595 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 = 0.000000007 at pt 30 Maximum DWI gradient std dev = 0.006750050 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 11.89878 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042761 -1.328210 1.797918 2 6 0 0.211873 0.007487 1.843103 3 6 0 1.494359 -1.544795 -0.147924 4 6 0 0.706456 -2.128238 0.775543 5 1 0 -0.583073 -1.855413 2.516215 6 1 0 0.536704 -3.203412 0.792153 7 1 0 1.992211 -2.129272 -0.922688 8 1 0 -0.272033 0.618703 2.605529 9 16 0 -1.919111 0.226024 -0.759347 10 8 0 -2.050819 1.618347 -0.607724 11 8 0 -1.460943 -0.685047 -1.727775 12 6 0 1.721187 -0.089050 -0.180228 13 6 0 1.068706 0.722816 0.881082 14 6 0 2.481293 0.453266 -1.146154 15 1 0 2.679609 1.511834 -1.230443 16 1 0 2.954467 -0.126938 -1.924797 17 6 0 1.234568 2.051911 0.985518 18 1 0 1.850223 2.634007 0.314874 19 1 0 0.758152 2.652950 1.746374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347119 0.000000 3 C 2.437282 2.831702 0.000000 4 C 1.458008 2.438365 1.346843 0.000000 5 H 1.088836 2.134343 3.392617 2.183406 0.000000 6 H 2.184473 3.394095 2.133508 1.088618 2.458331 7 H 3.441475 3.922365 1.090747 2.130060 4.305014 8 H 2.131151 1.090433 3.922036 3.442671 2.495191 9 S 3.578295 3.370697 3.893766 3.846043 4.104472 10 O 4.341934 3.704213 4.773381 4.853132 4.896967 11 O 3.886553 4.003634 3.459610 3.612066 4.489083 12 C 2.875012 2.526107 1.473665 2.470115 3.962381 13 C 2.469789 1.473547 2.526281 2.875913 3.471210 14 C 4.217542 3.779503 2.441875 3.675205 5.304083 15 H 4.918311 4.218941 3.452484 4.600808 6.001741 16 H 4.876443 4.662291 2.701761 4.043586 5.935016 17 C 3.674999 2.441521 3.780010 4.218606 4.573187 18 H 4.600599 3.452287 4.219385 4.919289 5.560731 19 H 4.045254 2.703008 4.663843 4.879032 4.766223 6 7 8 9 10 6 H 0.000000 7 H 2.492581 0.000000 8 H 4.307081 5.012633 0.000000 9 S 4.494353 4.568648 3.766889 0.000000 10 O 5.648388 5.521770 3.806358 1.406733 0.000000 11 O 4.084457 3.828606 4.678761 1.406351 2.628325 12 C 3.470991 2.187969 3.497754 3.699516 4.162449 13 C 3.963104 3.498694 2.186810 3.444541 3.570708 14 C 4.572719 2.637924 4.656533 4.423214 4.710346 15 H 5.560259 3.718183 4.921844 4.798277 4.772428 16 H 4.763622 2.437110 5.611607 5.023408 5.462013 17 C 5.304981 4.658065 2.635975 4.040311 3.676978 18 H 6.002382 4.923470 3.716520 4.600023 4.135321 19 H 5.937723 5.613951 2.436717 4.397311 3.808214 11 12 13 14 15 11 O 0.000000 12 C 3.588323 0.000000 13 C 3.897094 1.487023 0.000000 14 C 4.144306 1.343459 2.485508 0.000000 15 H 4.713576 2.141110 2.770577 1.080278 0.000000 16 H 4.454902 2.136805 3.485848 1.080192 1.800902 17 C 4.703050 2.485855 1.343470 2.941771 2.700057 18 H 5.113938 2.770707 2.141031 2.699719 2.082104 19 H 5.304368 3.486803 2.137894 4.021759 3.722308 16 17 18 19 16 H 0.000000 17 C 4.021861 0.000000 18 H 3.722673 1.080570 0.000000 19 H 5.101869 1.080334 1.800603 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1967225 0.7807563 0.7157866 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.0426322342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000539 -0.000103 0.000469 Rot= 1.000000 0.000014 -0.000058 0.000000 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) = -0.125580666487E-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=2.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.18D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.53D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=9.14D-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 0.000265432 -0.000043191 0.000214807 2 6 0.000277299 -0.000032445 0.000215477 3 6 0.000054317 -0.000022368 0.000073082 4 6 0.000141811 -0.000016472 0.000132736 5 1 0.000032408 -0.000002604 0.000019427 6 1 0.000010050 -0.000000756 0.000010818 7 1 -0.000005285 0.000001591 0.000004908 8 1 0.000034302 -0.000005868 0.000019601 9 16 -0.000614406 0.000089209 -0.000567716 10 8 -0.000206516 0.000009184 -0.000102062 11 8 -0.000428068 0.000127397 -0.000400205 12 6 0.000091352 -0.000023253 0.000086077 13 6 0.000150901 -0.000024018 0.000129782 14 6 0.000077938 -0.000026299 0.000071264 15 1 0.000009341 -0.000003277 0.000007400 16 1 0.000002321 -0.000001268 0.000004646 17 6 0.000098271 -0.000018657 0.000068880 18 1 -0.000004739 -0.000005114 0.000004116 19 1 0.000013271 -0.000001790 0.000006962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614406 RMS 0.000162061 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 = 0.000000008 at pt 20 Maximum DWI gradient std dev = 0.008285324 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 12.20389 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055104 -1.329913 1.808362 2 6 0 0.224910 0.005663 1.853674 3 6 0 1.496833 -1.545581 -0.144935 4 6 0 0.712831 -2.129319 0.781644 5 1 0 -0.566822 -1.857493 2.529752 6 1 0 0.542166 -3.204362 0.797866 7 1 0 1.990461 -2.129652 -0.922707 8 1 0 -0.254751 0.616416 2.619132 9 16 0 -1.929738 0.227383 -0.769227 10 8 0 -2.058250 1.619221 -0.611287 11 8 0 -1.475828 -0.680885 -1.742185 12 6 0 1.725392 -0.090101 -0.176298 13 6 0 1.075916 0.721605 0.886971 14 6 0 2.484944 0.452032 -1.142771 15 1 0 2.685002 1.510350 -1.226080 16 1 0 2.956032 -0.128064 -1.922751 17 6 0 1.239065 2.051238 0.988829 18 1 0 1.850020 2.633934 0.314418 19 1 0 0.764934 2.652145 1.751200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347089 0.000000 3 C 2.437307 2.831710 0.000000 4 C 1.458014 2.438332 1.346833 0.000000 5 H 1.088824 2.134308 3.392626 2.183411 0.000000 6 H 2.184466 3.394060 2.133499 1.088626 2.458321 7 H 3.441500 3.922376 1.090751 2.130059 4.305025 8 H 2.131092 1.090421 3.922032 3.442620 2.495116 9 S 3.606762 3.401658 3.908264 3.865542 4.133705 10 O 4.361005 3.727255 4.782476 4.865255 4.917116 11 O 3.920634 4.036590 3.483622 3.641140 4.523289 12 C 2.875042 2.526144 1.473650 2.470089 3.962402 13 C 2.469766 1.473533 2.526288 2.875881 3.471177 14 C 4.217658 3.779641 2.441822 3.675205 5.304207 15 H 4.918465 4.219126 3.452439 4.600827 6.001917 16 H 4.876579 4.662435 2.701711 4.043603 5.935167 17 C 3.674994 2.441484 3.780075 4.218637 4.573167 18 H 4.600617 3.452260 4.219489 4.919357 5.560733 19 H 4.045233 2.702960 4.663894 4.879052 4.766189 6 7 8 9 10 6 H 0.000000 7 H 2.492575 0.000000 8 H 4.307021 5.012632 0.000000 9 S 4.510317 4.576803 3.799725 0.000000 10 O 5.658165 5.526581 3.833254 1.406654 0.000000 11 O 4.109999 3.845209 4.711167 1.406282 2.628428 12 C 3.470971 2.187957 3.497793 3.716495 4.174560 13 C 3.963085 3.498713 2.186806 3.467161 3.587965 14 C 4.572710 2.637809 4.656701 4.436148 4.720743 15 H 5.560271 3.718069 4.922085 4.811501 4.784168 16 H 4.763624 2.436959 5.611780 5.032663 5.469549 17 C 5.305041 4.658155 2.635923 4.056910 3.690433 18 H 6.002491 4.923612 3.716469 4.610026 4.142602 19 H 5.937773 5.614025 2.436649 4.415120 3.823434 11 12 13 14 15 11 O 0.000000 12 C 3.612317 0.000000 13 C 3.923115 1.487019 0.000000 14 C 4.162993 1.343465 2.485534 0.000000 15 H 4.730791 2.141107 2.770607 1.080278 0.000000 16 H 4.469854 2.136823 3.485873 1.080187 1.800891 17 C 4.721606 2.485833 1.343471 2.941665 2.699836 18 H 5.126295 2.770686 2.141041 2.699486 2.081531 19 H 5.322954 3.486781 2.137893 4.021691 3.722171 16 17 18 19 16 H 0.000000 17 C 4.021769 0.000000 18 H 3.722475 1.080570 0.000000 19 H 5.101802 1.080324 1.800579 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1950734 0.7733010 0.7102296 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6224782578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000532 -0.000098 0.000473 Rot= 1.000000 0.000012 -0.000061 0.000003 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) = -0.126427621247E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-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=2.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.94D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.83D-07 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.15D-07 Max=2.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.48D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.70D-09 Max=8.96D-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 0.000252541 -0.000040784 0.000203570 2 6 0.000266670 -0.000029111 0.000206729 3 6 0.000037102 -0.000019265 0.000063396 4 6 0.000124069 -0.000011272 0.000121518 5 1 0.000031877 -0.000002190 0.000017711 6 1 0.000008107 -0.000000077 0.000009808 7 1 -0.000007678 0.000002708 0.000004975 8 1 0.000034310 -0.000006229 0.000017899 9 16 -0.000550484 0.000074627 -0.000527906 10 8 -0.000197961 0.000005389 -0.000100512 11 8 -0.000399285 0.000121226 -0.000376373 12 6 0.000080573 -0.000021007 0.000080003 13 6 0.000140246 -0.000021375 0.000124108 14 6 0.000072676 -0.000024090 0.000068303 15 1 0.000009256 -0.000003565 0.000007437 16 1 0.000001759 -0.000000901 0.000004551 17 6 0.000089485 -0.000016811 0.000063959 18 1 -0.000006003 -0.000005582 0.000004526 19 1 0.000012741 -0.000001691 0.000006299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550484 RMS 0.000150169 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 = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.010190177 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 12.50900 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067626 -1.331579 1.819033 2 6 0 0.238296 0.003853 1.864561 3 6 0 1.498680 -1.546251 -0.142237 4 6 0 0.718796 -2.130297 0.787604 5 1 0 -0.550120 -1.859560 2.543698 6 1 0 0.546953 -3.205169 0.803271 7 1 0 1.987621 -2.129863 -0.923313 8 1 0 -0.236696 0.614094 2.633316 9 16 0 -1.939918 0.228636 -0.779019 10 8 0 -2.065885 1.619938 -0.615044 11 8 0 -1.490694 -0.676705 -1.756785 12 6 0 1.729379 -0.091098 -0.172407 13 6 0 1.083126 0.720439 0.892949 14 6 0 2.488580 0.450807 -1.139293 15 1 0 2.690735 1.508822 -1.221399 16 1 0 2.957425 -0.129170 -1.920705 17 6 0 1.243429 2.050622 0.992135 18 1 0 1.849393 2.633941 0.313771 19 1 0 0.771750 2.651387 1.756124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347063 0.000000 3 C 2.437330 2.831718 0.000000 4 C 1.458019 2.438301 1.346823 0.000000 5 H 1.088813 2.134276 3.392638 2.183418 0.000000 6 H 2.184461 3.394029 2.133490 1.088635 2.458316 7 H 3.441526 3.922387 1.090755 2.130059 4.305039 8 H 2.131035 1.090411 3.922029 3.442572 2.495041 9 S 3.635159 3.432734 3.921693 3.884281 4.163238 10 O 4.380417 3.750923 4.791078 4.877104 4.937824 11 O 3.955211 4.070222 3.507026 3.669972 4.558287 12 C 2.875074 2.526180 1.473636 2.470067 3.962424 13 C 2.469747 1.473521 2.526297 2.875853 3.471147 14 C 4.217773 3.779773 2.441774 3.675209 5.304330 15 H 4.918618 4.219306 3.452398 4.600850 6.002091 16 H 4.876716 4.662574 2.701666 4.043625 5.935319 17 C 3.674990 2.441451 3.780138 4.218668 4.573149 18 H 4.600636 3.452238 4.219590 4.919424 5.560737 19 H 4.045215 2.702918 4.663942 4.879071 4.766157 6 7 8 9 10 6 H 0.000000 7 H 2.492569 0.000000 8 H 4.306965 5.012634 0.000000 9 S 4.525394 4.583547 3.833220 0.000000 10 O 5.667469 5.530547 3.861282 1.406583 0.000000 11 O 4.135097 3.860702 4.744645 1.406226 2.628495 12 C 3.470954 2.187947 3.497832 3.732821 4.186599 13 C 3.963070 3.498734 2.186806 3.489434 3.605470 14 C 4.572705 2.637700 4.656863 4.448680 4.731264 15 H 5.560288 3.717963 4.922319 4.824678 4.796399 16 H 4.763632 2.436818 5.611948 5.041373 5.477022 17 C 5.305100 4.658241 2.635879 4.073121 3.704062 18 H 6.002597 4.923749 3.716429 4.619368 4.149735 19 H 5.937820 5.614095 2.436594 4.432812 3.839076 11 12 13 14 15 11 O 0.000000 12 C 3.636215 0.000000 13 C 3.949386 1.487016 0.000000 14 C 4.181769 1.343471 2.485560 0.000000 15 H 4.748421 2.141105 2.770635 1.080279 0.000000 16 H 4.484687 2.136842 3.485897 1.080183 1.800880 17 C 4.740284 2.485813 1.343473 2.941563 2.699625 18 H 5.138459 2.770669 2.141052 2.699264 2.080984 19 H 5.341851 3.486761 2.137893 4.021628 3.722043 16 17 18 19 16 H 0.000000 17 C 4.021680 0.000000 18 H 3.722284 1.080570 0.000000 19 H 5.101739 1.080314 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): 1.1934556 0.7660022 0.7047749 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2081475662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000523 -0.000093 0.000477 Rot= 1.000000 0.000011 -0.000063 0.000005 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) = -0.127217807282E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-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=2.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.74D-07 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.13D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=6.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.61D-09 Max=8.78D-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 0.000239855 -0.000038697 0.000191998 2 6 0.000255676 -0.000025988 0.000197401 3 6 0.000022105 -0.000016529 0.000055086 4 6 0.000107991 -0.000006433 0.000111376 5 1 0.000031321 -0.000001799 0.000015891 6 1 0.000006377 0.000000614 0.000008959 7 1 -0.000009796 0.000003841 0.000005319 8 1 0.000034220 -0.000006640 0.000015997 9 16 -0.000488565 0.000060817 -0.000489813 10 8 -0.000190022 0.000002420 -0.000098488 11 8 -0.000373569 0.000115954 -0.000353318 12 6 0.000070712 -0.000019080 0.000074281 13 6 0.000129847 -0.000018951 0.000118435 14 6 0.000067577 -0.000022082 0.000065286 15 1 0.000009077 -0.000003939 0.000007410 16 1 0.000001253 -0.000000550 0.000004477 17 6 0.000080958 -0.000015252 0.000059094 18 1 -0.000007204 -0.000006096 0.000005008 19 1 0.000012187 -0.000001610 0.000005602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489813 RMS 0.000138914 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 = 0.000000009 at pt 16 Maximum DWI gradient std dev = 0.012502387 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 12.81411 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080313 -1.333211 1.829910 2 6 0 0.252009 0.002055 1.875735 3 6 0 1.499913 -1.546807 -0.139812 4 6 0 0.724356 -2.131176 0.793428 5 1 0 -0.532989 -1.861619 2.558017 6 1 0 0.551077 -3.205836 0.808387 7 1 0 1.983723 -2.129905 -0.924466 8 1 0 -0.217901 0.611737 2.648036 9 16 0 -1.949595 0.229788 -0.788698 10 8 0 -2.073746 1.620504 -0.618991 11 8 0 -1.505586 -0.672503 -1.771589 12 6 0 1.733147 -0.092042 -0.168555 13 6 0 1.090321 0.719316 0.899005 14 6 0 2.492195 0.449585 -1.135724 15 1 0 2.696786 1.507242 -1.216418 16 1 0 2.958650 -0.130264 -1.918655 17 6 0 1.247637 2.050060 0.995426 18 1 0 1.848323 2.634024 0.312933 19 1 0 0.778567 2.650673 1.761126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347039 0.000000 3 C 2.437353 2.831725 0.000000 4 C 1.458024 2.438273 1.346815 0.000000 5 H 1.088804 2.134246 3.392651 2.183427 0.000000 6 H 2.184457 3.394000 2.133483 1.088644 2.458318 7 H 3.441551 3.922398 1.090760 2.130062 4.305055 8 H 2.130982 1.090403 3.922027 3.442527 2.494969 9 S 3.663414 3.463832 3.934012 3.902216 4.193001 10 O 4.400172 3.775205 4.799219 4.888701 4.959082 11 O 3.990288 4.104527 3.529891 3.698605 4.594065 12 C 2.875104 2.526212 1.473623 2.470048 3.962445 13 C 2.469730 1.473510 2.526305 2.875827 3.471121 14 C 4.217881 3.779894 2.441730 3.675215 5.304443 15 H 4.918762 4.219471 3.452362 4.600874 6.002252 16 H 4.876848 4.662704 2.701628 4.043651 5.935464 17 C 3.674987 2.441423 3.780193 4.218692 4.573133 18 H 4.600655 3.452221 4.219682 4.919482 5.560742 19 H 4.045198 2.702884 4.663984 4.879084 4.766130 6 7 8 9 10 6 H 0.000000 7 H 2.492565 0.000000 8 H 4.306913 5.012636 0.000000 9 S 4.539555 4.588854 3.867272 0.000000 10 O 5.676324 5.533709 3.890403 1.406522 0.000000 11 O 4.159797 3.875167 4.779172 1.406182 2.628529 12 C 3.470940 2.187939 3.497868 3.748432 4.198588 13 C 3.963056 3.498753 2.186809 3.511277 3.623226 14 C 4.572703 2.637602 4.657012 4.460744 4.741928 15 H 5.560307 3.717867 4.922534 4.837736 4.809129 16 H 4.763645 2.436691 5.612105 5.049487 5.484462 17 C 5.305151 4.658317 2.635849 4.088861 3.717855 18 H 6.002690 4.923871 3.716401 4.627972 4.156721 19 H 5.937859 5.614155 2.436560 4.450299 3.855113 11 12 13 14 15 11 O 0.000000 12 C 3.660061 0.000000 13 C 3.975923 1.487014 0.000000 14 C 4.200674 1.343476 2.485583 0.000000 15 H 4.766490 2.141104 2.770663 1.080281 0.000000 16 H 4.499451 2.136860 3.485921 1.080179 1.800871 17 C 4.759092 2.485794 1.343475 2.941470 2.699433 18 H 5.150442 2.770655 2.141064 2.699064 2.080491 19 H 5.361057 3.486743 2.137893 4.021573 3.721931 16 17 18 19 16 H 0.000000 17 C 4.021598 0.000000 18 H 3.722109 1.080571 0.000000 19 H 5.101682 1.080305 1.800532 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1918785 0.7588636 0.6994248 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.7998351116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000514 -0.000089 0.000481 Rot= 1.000000 0.000010 -0.000066 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) = -0.127954288121E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-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=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.10D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=6.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.58D-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 0.000227407 -0.000036905 0.000180183 2 6 0.000244460 -0.000023077 0.000187643 3 6 0.000009118 -0.000014120 0.000047993 4 6 0.000093451 -0.000001940 0.000102206 5 1 0.000030743 -0.000001430 0.000013991 6 1 0.000004842 0.000001311 0.000008249 7 1 -0.000011658 0.000004982 0.000005895 8 1 0.000034042 -0.000007098 0.000013926 9 16 -0.000429135 0.000047832 -0.000453712 10 8 -0.000182575 0.000000110 -0.000096068 11 8 -0.000350407 0.000111520 -0.000330716 12 6 0.000061725 -0.000017440 0.000068885 13 6 0.000119742 -0.000016718 0.000112803 14 6 0.000062649 -0.000020265 0.000062232 15 1 0.000008809 -0.000004383 0.000007325 16 1 0.000000800 -0.000000211 0.000004421 17 6 0.000072709 -0.000013968 0.000054299 18 1 -0.000008345 -0.000006655 0.000005556 19 1 0.000011621 -0.000001546 0.000004888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453712 RMS 0.000128310 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 = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.015261335 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 13.11922 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093152 -1.334812 1.840971 2 6 0 0.266033 0.000265 1.887171 3 6 0 1.500546 -1.547252 -0.137644 4 6 0 0.729516 -2.131957 0.799120 5 1 0 -0.515448 -1.863673 2.572674 6 1 0 0.554550 -3.206365 0.813230 7 1 0 1.978799 -2.129781 -0.926125 8 1 0 -0.198394 0.609340 2.663250 9 16 0 -1.958715 0.230843 -0.798242 10 8 0 -2.081853 1.620923 -0.623124 11 8 0 -1.520541 -0.668274 -1.786598 12 6 0 1.736694 -0.092937 -0.164744 13 6 0 1.097486 0.718233 0.905127 14 6 0 2.495783 0.448363 -1.132070 15 1 0 2.703136 1.505606 -1.211155 16 1 0 2.959711 -0.131349 -1.916600 17 6 0 1.251667 2.049550 0.998693 18 1 0 1.846790 2.634178 0.311906 19 1 0 0.785351 2.650003 1.766186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347017 0.000000 3 C 2.437377 2.831732 0.000000 4 C 1.458030 2.438246 1.346808 0.000000 5 H 1.088796 2.134219 3.392665 2.183439 0.000000 6 H 2.184456 3.393975 2.133477 1.088653 2.458325 7 H 3.441578 3.922410 1.090765 2.130066 4.305076 8 H 2.130932 1.090395 3.922026 3.442485 2.494899 9 S 3.691460 3.494869 3.945187 3.919308 4.222925 10 O 4.420269 3.800089 4.806933 4.900070 4.980879 11 O 4.025858 4.139489 3.552269 3.727071 4.630598 12 C 2.875131 2.526240 1.473612 2.470029 3.962462 13 C 2.469714 1.473501 2.526311 2.875799 3.471096 14 C 4.217976 3.779999 2.441692 3.675220 5.304540 15 H 4.918889 4.219615 3.452331 4.600896 6.002390 16 H 4.876969 4.662821 2.701598 4.043678 5.935592 17 C 3.674982 2.441400 3.780236 4.218704 4.573119 18 H 4.600670 3.452209 4.219755 4.919524 5.560746 19 H 4.045181 2.702858 4.664014 4.879085 4.766107 6 7 8 9 10 6 H 0.000000 7 H 2.492564 0.000000 8 H 4.306867 5.012640 0.000000 9 S 4.552773 4.592702 3.901784 0.000000 10 O 5.684756 5.536107 3.920583 1.406468 0.000000 11 O 4.184138 3.888675 4.814718 1.406149 2.628530 12 C 3.470927 2.187933 3.497900 3.763270 4.210550 13 C 3.963041 3.498768 2.186815 3.532616 3.641236 14 C 4.572703 2.637520 4.657140 4.472282 4.752755 15 H 5.560326 3.717787 4.922721 4.850605 4.822364 16 H 4.763664 2.436588 5.612243 5.056957 5.491895 17 C 5.305186 4.658374 2.635835 4.104049 3.731804 18 H 6.002761 4.923967 3.716390 4.635764 4.163556 19 H 5.937882 5.614196 2.436551 4.467496 3.871519 11 12 13 14 15 11 O 0.000000 12 C 3.683885 0.000000 13 C 4.002730 1.487013 0.000000 14 C 4.219733 1.343481 2.485605 0.000000 15 H 4.785011 2.141104 2.770689 1.080283 0.000000 16 H 4.514183 2.136877 3.485945 1.080177 1.800862 17 C 4.778027 2.485777 1.343477 2.941390 2.699272 18 H 5.162250 2.770644 2.141077 2.698897 2.080077 19 H 5.380555 3.486727 2.137893 4.021528 3.721842 16 17 18 19 16 H 0.000000 17 C 4.021525 0.000000 18 H 3.721958 1.080573 0.000000 19 H 5.101634 1.080297 1.800509 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1903518 0.7518883 0.6941815 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3977751339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000504 -0.000085 0.000484 Rot= 1.000000 0.000009 -0.000068 0.000009 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) = -0.128640017721E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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=1.47D-02 Max=2.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.32D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.45D-09 Max=8.39D-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 0.000215272 -0.000035395 0.000168250 2 6 0.000233158 -0.000020370 0.000177595 3 6 -0.000002053 -0.000012001 0.000041965 4 6 0.000080338 0.000002227 0.000093921 5 1 0.000030150 -0.000001082 0.000012031 6 1 0.000003480 0.000002011 0.000007661 7 1 -0.000013285 0.000006122 0.000006665 8 1 0.000033794 -0.000007595 0.000011715 9 16 -0.000372710 0.000035762 -0.000419884 10 8 -0.000175495 -0.000001719 -0.000093328 11 8 -0.000329342 0.000107855 -0.000308320 12 6 0.000053550 -0.000016060 0.000063802 13 6 0.000109982 -0.000014664 0.000107266 14 6 0.000057906 -0.000018615 0.000059163 15 1 0.000008471 -0.000004887 0.000007197 16 1 0.000000396 0.000000115 0.000004377 17 6 0.000064774 -0.000012950 0.000049603 18 1 -0.000009432 -0.000007256 0.000006161 19 1 0.000011046 -0.000001497 0.000004162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419884 RMS 0.000118383 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 = 0.000000011 at pt 20 Maximum DWI gradient std dev = 0.018511115 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 13.42432 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106130 -1.336388 1.852195 2 6 0 0.280348 -0.001520 1.898844 3 6 0 1.500591 -1.547588 -0.135716 4 6 0 0.734280 -2.132642 0.804685 5 1 0 -0.497517 -1.865730 2.587633 6 1 0 0.557385 -3.206756 0.817816 7 1 0 1.972879 -2.129490 -0.928254 8 1 0 -0.178199 0.606900 2.678913 9 16 0 -1.967230 0.231808 -0.807635 10 8 0 -2.090225 1.621206 -0.627436 11 8 0 -1.535585 -0.664019 -1.801803 12 6 0 1.740020 -0.093785 -0.160973 13 6 0 1.104608 0.717188 0.911304 14 6 0 2.499337 0.447135 -1.128337 15 1 0 2.709765 1.503905 -1.205628 16 1 0 2.960610 -0.132431 -1.914537 17 6 0 1.255492 2.049087 1.001923 18 1 0 1.844769 2.634398 0.310689 19 1 0 0.792065 2.649374 1.771284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346997 0.000000 3 C 2.437400 2.831740 0.000000 4 C 1.458037 2.438221 1.346802 0.000000 5 H 1.088789 2.134194 3.392680 2.183454 0.000000 6 H 2.184456 3.393952 2.133472 1.088662 2.458337 7 H 3.441607 3.922422 1.090771 2.130074 4.305100 8 H 2.130886 1.090390 3.922027 3.442448 2.494834 9 S 3.719241 3.525773 3.955187 3.935525 4.252948 10 O 4.440710 3.825565 4.814249 4.911229 5.003210 11 O 4.061897 4.175081 3.574199 3.755385 4.667852 12 C 2.875153 2.526262 1.473603 2.470009 3.962473 13 C 2.469698 1.473492 2.526314 2.875768 3.471073 14 C 4.218052 3.780083 2.441661 3.675221 5.304612 15 H 4.918990 4.219729 3.452307 4.600910 6.002493 16 H 4.877072 4.662919 2.701578 4.043706 5.935697 17 C 3.674974 2.441385 3.780260 4.218700 4.573107 18 H 4.600679 3.452204 4.219804 4.919542 5.560749 19 H 4.045163 2.702843 4.664027 4.879071 4.766089 6 7 8 9 10 6 H 0.000000 7 H 2.492566 0.000000 8 H 4.306825 5.012646 0.000000 9 S 4.565030 4.595077 3.936667 0.000000 10 O 5.692786 5.537781 3.951785 1.406423 0.000000 11 O 4.208140 3.901283 4.851242 1.406127 2.628500 12 C 3.470914 2.187929 3.497925 3.777286 4.222506 13 C 3.963021 3.498777 2.186825 3.553384 3.659498 14 C 4.572703 2.637458 4.657240 4.483240 4.763762 15 H 5.560341 3.717727 4.922867 4.863220 4.836111 16 H 4.763687 2.436516 5.612354 5.063745 5.499345 17 C 5.305199 4.658405 2.635843 4.118609 3.745893 18 H 6.002801 4.924025 3.716401 4.642675 4.170230 19 H 5.937881 5.614211 2.436575 4.484324 3.888262 11 12 13 14 15 11 O 0.000000 12 C 3.707705 0.000000 13 C 4.029801 1.487012 0.000000 14 C 4.238964 1.343484 2.485625 0.000000 15 H 4.803989 2.141103 2.770713 1.080285 0.000000 16 H 4.528914 2.136894 3.485968 1.080176 1.800853 17 C 4.797075 2.485759 1.343478 2.941328 2.699151 18 H 5.173874 2.770636 2.141091 2.698773 2.079771 19 H 5.400321 3.486712 2.137894 4.021497 3.721784 16 17 18 19 16 H 0.000000 17 C 4.021466 0.000000 18 H 3.721838 1.080574 0.000000 19 H 5.101598 1.080289 1.800486 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1888854 0.7450797 0.6890470 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0022495958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000494 -0.000081 0.000486 Rot= 1.000000 0.000008 -0.000070 0.000010 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) = -0.129277897544E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-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=1.47D-02 Max=2.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.54D-07 Max=1.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.04D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.27D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.21D-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 0.000203530 -0.000034152 0.000156308 2 6 0.000221904 -0.000017861 0.000167396 3 6 -0.000011591 -0.000010143 0.000036856 4 6 0.000068546 0.000006089 0.000086459 5 1 0.000029555 -0.000000759 0.000010031 6 1 0.000002284 0.000002713 0.000007186 7 1 -0.000014698 0.000007256 0.000007599 8 1 0.000033495 -0.000008130 0.000009393 9 16 -0.000319784 0.000024749 -0.000388579 10 8 -0.000168673 -0.000003263 -0.000090332 11 8 -0.000309970 0.000104864 -0.000285974 12 6 0.000046135 -0.000014914 0.000059008 13 6 0.000100600 -0.000012767 0.000101870 14 6 0.000053362 -0.000017117 0.000056111 15 1 0.000008073 -0.000005441 0.000007030 16 1 0.000000037 0.000000425 0.000004344 17 6 0.000057186 -0.000012191 0.000045033 18 1 -0.000010464 -0.000007901 0.000006825 19 1 0.000010471 -0.000001459 0.000003435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388579 RMS 0.000109154 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 = 0.000000011 at pt 26 Maximum DWI gradient std dev = 0.022295644 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 13.72943 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119238 -1.337942 1.863561 2 6 0 0.294941 -0.003305 1.910728 3 6 0 1.500061 -1.547815 -0.134017 4 6 0 0.738653 -2.133235 0.810125 5 1 0 -0.479210 -1.867798 2.602859 6 1 0 0.559593 -3.207013 0.822158 7 1 0 1.965990 -2.129030 -0.930818 8 1 0 -0.157342 0.604410 2.694986 9 16 0 -1.975105 0.232691 -0.816866 10 8 0 -2.098875 1.621358 -0.631922 11 8 0 -1.550730 -0.659737 -1.817184 12 6 0 1.743122 -0.094590 -0.157246 13 6 0 1.111673 0.716178 0.917524 14 6 0 2.502851 0.445897 -1.124531 15 1 0 2.716654 1.502134 -1.199853 16 1 0 2.961349 -0.133515 -1.912465 17 6 0 1.259088 2.048669 1.005107 18 1 0 1.842237 2.634680 0.309282 19 1 0 0.798674 2.648781 1.776403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346979 0.000000 3 C 2.437424 2.831749 0.000000 4 C 1.458045 2.438198 1.346797 0.000000 5 H 1.088783 2.134172 3.392697 2.183471 0.000000 6 H 2.184459 3.393932 2.133469 1.088672 2.458355 7 H 3.441638 3.922435 1.090777 2.130084 4.305128 8 H 2.130844 1.090385 3.922029 3.442414 2.494775 9 S 3.746712 3.556483 3.963996 3.950846 4.283022 10 O 4.461493 3.851617 4.821194 4.922198 5.026066 11 O 4.098370 4.211262 3.595700 3.783546 4.705778 12 C 2.875167 2.526277 1.473595 2.469987 3.962475 13 C 2.469681 1.473486 2.526311 2.875732 3.471051 14 C 4.218103 3.780138 2.441638 3.675216 5.304650 15 H 4.919056 4.219805 3.452289 4.600914 6.002550 16 H 4.877152 4.662992 2.701571 4.043730 5.935768 17 C 3.674961 2.441378 3.780260 4.218672 4.573096 18 H 4.600678 3.452205 4.219818 4.919529 5.560749 19 H 4.045144 2.702841 4.664018 4.879034 4.766078 6 7 8 9 10 6 H 0.000000 7 H 2.492574 0.000000 8 H 4.306789 5.012654 0.000000 9 S 4.576315 4.595971 3.971844 0.000000 10 O 5.700436 5.538762 3.983975 1.406385 0.000000 11 O 4.231809 3.913028 4.888689 1.406114 2.628441 12 C 3.470901 2.187929 3.497941 3.790439 4.234470 13 C 3.962994 3.498777 2.186838 3.573524 3.678010 14 C 4.572702 2.637422 4.657303 4.493575 4.774962 15 H 5.560352 3.717692 4.922959 4.875528 4.850369 16 H 4.763716 2.436483 5.612430 5.069815 5.506836 17 C 5.305183 4.658400 2.635877 4.132477 3.760103 18 H 6.002800 4.924033 3.716436 4.648642 4.176728 19 H 5.937850 5.614192 2.436640 4.500710 3.905307 11 12 13 14 15 11 O 0.000000 12 C 3.731520 0.000000 13 C 4.057113 1.487012 0.000000 14 C 4.258370 1.343486 2.485643 0.000000 15 H 4.823417 2.141103 2.770736 1.080288 0.000000 16 H 4.543660 2.136911 3.485989 1.080175 1.800845 17 C 4.816209 2.485742 1.343478 2.941290 2.699082 18 H 5.185294 2.770630 2.141106 2.698704 2.079604 19 H 5.420319 3.486698 2.137894 4.021484 3.721766 16 17 18 19 16 H 0.000000 17 C 4.021424 0.000000 18 H 3.721757 1.080576 0.000000 19 H 5.101576 1.080283 1.800463 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1874894 0.7384407 0.6840233 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6135823147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000482 -0.000078 0.000487 Rot= 1.000000 0.000007 -0.000072 0.000012 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) = -0.129870793032E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-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=1.47D-02 Max=2.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.47D-07 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.01D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.23D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.04D-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 0.000192249 -0.000033158 0.000144469 2 6 0.000210834 -0.000015542 0.000157174 3 6 -0.000019675 -0.000008523 0.000032555 4 6 0.000057991 0.000009664 0.000079754 5 1 0.000028967 -0.000000457 0.000008010 6 1 0.000001237 0.000003413 0.000006808 7 1 -0.000015916 0.000008379 0.000008667 8 1 0.000033157 -0.000008699 0.000006986 9 16 -0.000270801 0.000014966 -0.000359982 10 8 -0.000162006 -0.000004717 -0.000087140 11 8 -0.000291932 0.000102425 -0.000263595 12 6 0.000039444 -0.000013976 0.000054497 13 6 0.000091640 -0.000011005 0.000096668 14 6 0.000049032 -0.000015750 0.000053102 15 1 0.000007624 -0.000006038 0.000006834 16 1 -0.000000283 0.000000723 0.000004316 17 6 0.000049984 -0.000011684 0.000040620 18 1 -0.000011446 -0.000008589 0.000007541 19 1 0.000009901 -0.000001433 0.000002714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359982 RMS 0.000100640 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 = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.026664818 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 14.03454 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132466 -1.339481 1.875048 2 6 0 0.309798 -0.005097 1.922800 3 6 0 1.498967 -1.547936 -0.132532 4 6 0 0.742641 -2.133739 0.815442 5 1 0 -0.460541 -1.869885 2.618320 6 1 0 0.561185 -3.207138 0.826267 7 1 0 1.958160 -2.128402 -0.933787 8 1 0 -0.135841 0.601863 2.711429 9 16 0 -1.982315 0.233503 -0.825930 10 8 0 -2.107813 1.621390 -0.636574 11 8 0 -1.565977 -0.655434 -1.832708 12 6 0 1.745999 -0.095354 -0.153564 13 6 0 1.118668 0.715200 0.923778 14 6 0 2.506318 0.444644 -1.120659 15 1 0 2.723783 1.500286 -1.193847 16 1 0 2.961930 -0.134606 -1.910386 17 6 0 1.262431 2.048290 1.008234 18 1 0 1.839169 2.635019 0.307683 19 1 0 0.805146 2.648220 1.781523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346963 0.000000 3 C 2.437449 2.831760 0.000000 4 C 1.458055 2.438178 1.346792 0.000000 5 H 1.088778 2.134152 3.392714 2.183491 0.000000 6 H 2.184464 3.393913 2.133467 1.088682 2.458378 7 H 3.441672 3.922449 1.090783 2.130098 4.305160 8 H 2.130807 1.090381 3.922034 3.442385 2.494722 9 S 3.773840 3.586953 3.971605 3.965264 4.313108 10 O 4.482617 3.878234 4.827789 4.932993 5.049440 11 O 4.135226 4.247977 3.616772 3.811535 4.744316 12 C 2.875171 2.526283 1.473588 2.469962 3.962464 13 C 2.469661 1.473480 2.526302 2.875688 3.471028 14 C 4.218121 3.780160 2.441624 3.675201 5.304646 15 H 4.919077 4.219833 3.452278 4.600902 6.002548 16 H 4.877202 4.663034 2.701579 4.043750 5.935796 17 C 3.674940 2.441380 3.780230 4.218615 4.573085 18 H 4.600665 3.452215 4.219791 4.919476 5.560743 19 H 4.045121 2.702854 4.663981 4.878970 4.766074 6 7 8 9 10 6 H 0.000000 7 H 2.492589 0.000000 8 H 4.306758 5.012663 0.000000 9 S 4.586628 4.595386 4.007251 0.000000 10 O 5.707726 5.539080 4.017117 1.406355 0.000000 11 O 4.255134 3.923931 4.926994 1.406111 2.628355 12 C 3.470886 2.187931 3.497945 3.802703 4.246454 13 C 3.962957 3.498766 2.186856 3.592994 3.696763 14 C 4.572699 2.637417 4.657320 4.503252 4.786364 15 H 5.560353 3.717686 4.922986 4.887480 4.865135 16 H 4.763748 2.436498 5.612463 5.075146 5.514382 17 C 5.305128 4.658352 2.635942 4.145598 3.774411 18 H 6.002747 4.923981 3.716501 4.653611 4.183028 19 H 5.937781 5.614131 2.436752 4.516592 3.922614 11 12 13 14 15 11 O 0.000000 12 C 3.755316 0.000000 13 C 4.084626 1.487013 0.000000 14 C 4.277941 1.343487 2.485658 0.000000 15 H 4.843275 2.141102 2.770756 1.080290 0.000000 16 H 4.558426 2.136926 3.486010 1.080176 1.800837 17 C 4.835387 2.485724 1.343477 2.941280 2.699078 18 H 5.196477 2.770626 2.141121 2.698702 2.079604 19 H 5.440498 3.486684 2.137894 4.021492 3.721793 16 17 18 19 16 H 0.000000 17 C 4.021402 0.000000 18 H 3.721726 1.080578 0.000000 19 H 5.101571 1.080278 1.800439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861735 0.7319734 0.6791114 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2321242886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000470 -0.000075 0.000488 Rot= 1.000000 0.000006 -0.000074 0.000013 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) = -0.130421518683E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-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=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.40D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.99D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.18D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=7.88D-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 0.000181498 -0.000032401 0.000132831 2 6 0.000200045 -0.000013403 0.000147033 3 6 -0.000026463 -0.000007116 0.000028957 4 6 0.000048594 0.000012972 0.000073750 5 1 0.000028397 -0.000000177 0.000005981 6 1 0.000000329 0.000004111 0.000006521 7 1 -0.000016960 0.000009489 0.000009848 8 1 0.000032797 -0.000009297 0.000004512 9 16 -0.000226154 0.000006594 -0.000334111 10 8 -0.000155405 -0.000006223 -0.000083810 11 8 -0.000274884 0.000100354 -0.000241246 12 6 0.000033422 -0.000013223 0.000050249 13 6 0.000083139 -0.000009363 0.000091704 14 6 0.000044915 -0.000014507 0.000050155 15 1 0.000007136 -0.000006664 0.000006617 16 1 -0.000000564 0.000001007 0.000004296 17 6 0.000043196 -0.000011419 0.000036393 18 1 -0.000012381 -0.000009319 0.000008312 19 1 0.000009345 -0.000001416 0.000002007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334111 RMS 0.000092839 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 = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.031746329 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 14.33964 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145811 -1.341013 1.886637 2 6 0 0.324908 -0.006903 1.935037 3 6 0 1.497321 -1.547952 -0.131253 4 6 0 0.746250 -2.134156 0.820638 5 1 0 -0.441517 -1.872003 2.633983 6 1 0 0.562176 -3.207132 0.830156 7 1 0 1.949411 -2.127602 -0.937132 8 1 0 -0.113716 0.599249 2.728203 9 16 0 -1.988847 0.234259 -0.834832 10 8 0 -2.117040 1.621311 -0.641382 11 8 0 -1.581313 -0.651118 -1.848332 12 6 0 1.748650 -0.096081 -0.149931 13 6 0 1.125583 0.714248 0.930053 14 6 0 2.509732 0.443373 -1.116729 15 1 0 2.731133 1.498355 -1.187627 16 1 0 2.962354 -0.135705 -1.908300 17 6 0 1.265496 2.047945 1.011296 18 1 0 1.835537 2.635408 0.305892 19 1 0 0.811447 2.647685 1.786630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346948 0.000000 3 C 2.437474 2.831773 0.000000 4 C 1.458066 2.438159 1.346788 0.000000 5 H 1.088775 2.134135 3.392732 2.183514 0.000000 6 H 2.184471 3.393896 2.133467 1.088693 2.458406 7 H 3.441710 3.922465 1.090789 2.130116 4.305197 8 H 2.130776 1.090378 3.922040 3.442361 2.494678 9 S 3.800611 3.617153 3.978023 3.978784 4.343184 10 O 4.504081 3.905398 4.834053 4.943629 5.073327 11 O 4.172399 4.285158 3.637398 3.839317 4.783393 12 C 2.875162 2.526279 1.473582 2.469931 3.962437 13 C 2.469636 1.473476 2.526283 2.875634 3.471005 14 C 4.218099 3.780143 2.441621 3.675175 5.304590 15 H 4.919045 4.219805 3.452275 4.600872 6.002476 16 H 4.877215 4.663041 2.701603 4.043763 5.935773 17 C 3.674909 2.441394 3.780164 4.218523 4.573074 18 H 4.600636 3.452234 4.219713 4.919374 5.560731 19 H 4.045094 2.702884 4.663911 4.878872 4.766079 6 7 8 9 10 6 H 0.000000 7 H 2.492611 0.000000 8 H 4.306734 5.012673 0.000000 9 S 4.595985 4.593335 4.042840 0.000000 10 O 5.714673 5.538758 4.051176 1.406332 0.000000 11 O 4.278090 3.933993 4.966079 1.406115 2.628244 12 C 3.470869 2.187937 3.497935 3.814066 4.258465 13 C 3.962906 3.498740 2.186877 3.611770 3.715747 14 C 4.572692 2.637447 4.657282 4.512251 4.797969 15 H 5.560344 3.717715 4.922935 4.899042 4.880398 16 H 4.763786 2.436570 5.612444 5.079724 5.521995 17 C 5.305027 4.658252 2.636042 4.157932 3.788788 18 H 6.002630 4.923854 3.716601 4.657541 4.189104 19 H 5.937664 5.614019 2.436919 4.531924 3.940142 11 12 13 14 15 11 O 0.000000 12 C 3.779060 0.000000 13 C 4.112291 1.487014 0.000000 14 C 4.297651 1.343486 2.485670 0.000000 15 H 4.863534 2.141101 2.770773 1.080293 0.000000 16 H 4.573200 2.136939 3.486029 1.080178 1.800829 17 C 4.854559 2.485706 1.343475 2.941304 2.699149 18 H 5.207380 2.770623 2.141137 2.698778 2.079803 19 H 5.460802 3.486670 2.137892 4.021524 3.721876 16 17 18 19 16 H 0.000000 17 C 4.021405 0.000000 18 H 3.721751 1.080580 0.000000 19 H 5.101585 1.080274 1.800416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1849474 0.7256791 0.6743118 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8582337773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000457 -0.000073 0.000488 Rot= 1.000000 0.000005 -0.000076 0.000014 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) = -0.130932804089E-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=1.47D-02 Max=2.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.34D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.14D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=7.74D-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 0.000171320 -0.000031869 0.000121462 2 6 0.000189624 -0.000011427 0.000137055 3 6 -0.000032101 -0.000005903 0.000025969 4 6 0.000040277 0.000016036 0.000068409 5 1 0.000027855 0.000000085 0.000003956 6 1 -0.000000453 0.000004804 0.000006313 7 1 -0.000017851 0.000010587 0.000011124 8 1 0.000032423 -0.000009921 0.000001992 9 16 -0.000186118 -0.000000198 -0.000310893 10 8 -0.000148797 -0.000007915 -0.000080404 11 8 -0.000258536 0.000098468 -0.000219036 12 6 0.000028027 -0.000012637 0.000046262 13 6 0.000075100 -0.000007822 0.000086999 14 6 0.000041014 -0.000013364 0.000047284 15 1 0.000006617 -0.000007315 0.000006385 16 1 -0.000000811 0.000001280 0.000004279 17 6 0.000036871 -0.000011389 0.000032389 18 1 -0.000013270 -0.000010094 0.000009135 19 1 0.000008809 -0.000001407 0.000001321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310893 RMS 0.000085729 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.037574701 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 14.64475 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159271 -1.342545 1.898311 2 6 0 0.340264 -0.008730 1.947420 3 6 0 1.495136 -1.547864 -0.130167 4 6 0 0.749491 -2.134491 0.825716 5 1 0 -0.422141 -1.874164 2.649820 6 1 0 0.562582 -3.206999 0.833836 7 1 0 1.939767 -2.126628 -0.940826 8 1 0 -0.090979 0.596559 2.745274 9 16 0 -1.994705 0.234975 -0.843580 10 8 0 -2.126555 1.621133 -0.646337 11 8 0 -1.596711 -0.646801 -1.864002 12 6 0 1.751075 -0.096773 -0.146348 13 6 0 1.132406 0.713319 0.936341 14 6 0 2.513084 0.442079 -1.112747 15 1 0 2.738684 1.496334 -1.181209 16 1 0 2.962619 -0.136817 -1.906212 17 6 0 1.268263 2.047628 1.014287 18 1 0 1.831322 2.635839 0.303913 19 1 0 0.817548 2.647169 1.791713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346934 0.000000 3 C 2.437501 2.831789 0.000000 4 C 1.458080 2.438144 1.346785 0.000000 5 H 1.088772 2.134121 3.392749 2.183540 0.000000 6 H 2.184480 3.393879 2.133469 1.088703 2.458440 7 H 3.441751 3.922482 1.090794 2.130138 4.305239 8 H 2.130750 1.090375 3.922049 3.442343 2.494645 9 S 3.827029 3.647075 3.983272 3.991432 4.373244 10 O 4.525883 3.933093 4.840001 4.954118 5.097722 11 O 4.209814 4.322725 3.657542 3.866842 4.822927 12 C 2.875138 2.526263 1.473578 2.469893 3.962391 13 C 2.469606 1.473473 2.526254 2.875566 3.470979 14 C 4.218031 3.780079 2.441629 3.675134 5.304473 15 H 4.918948 4.219711 3.452281 4.600818 6.002321 16 H 4.877185 4.663006 2.701646 4.043768 5.935688 17 C 3.674866 2.441420 3.780054 4.218389 4.573061 18 H 4.600587 3.452262 4.219575 4.919215 5.560710 19 H 4.045060 2.702932 4.663801 4.878734 4.766091 6 7 8 9 10 6 H 0.000000 7 H 2.492642 0.000000 8 H 4.306715 5.012685 0.000000 9 S 4.604414 4.589847 4.078577 0.000000 10 O 5.721296 5.537817 4.086115 1.406316 0.000000 11 O 4.300638 3.943199 5.005857 1.406126 2.628112 12 C 3.470848 2.187947 3.497907 3.824534 4.270504 13 C 3.962840 3.498698 2.186902 3.629843 3.734946 14 C 4.572681 2.637519 4.657181 4.520565 4.809777 15 H 5.560321 3.717783 4.922790 4.910193 4.896143 16 H 4.763828 2.436707 5.612363 5.083549 5.529680 17 C 5.304871 4.658090 2.636182 4.169454 3.803204 18 H 6.002439 4.923640 3.716738 4.660405 4.194924 19 H 5.937492 5.613847 2.437150 4.546671 3.957850 11 12 13 14 15 11 O 0.000000 12 C 3.802701 0.000000 13 C 4.140040 1.487016 0.000000 14 C 4.317460 1.343483 2.485680 0.000000 15 H 4.884147 2.141098 2.770787 1.080295 0.000000 16 H 4.587958 2.136951 3.486046 1.080180 1.800822 17 C 4.873662 2.485687 1.343471 2.941367 2.699309 18 H 5.217950 2.770621 2.141152 2.698946 2.080232 19 H 5.481162 3.486656 2.137890 4.021585 3.722022 16 17 18 19 16 H 0.000000 17 C 4.021437 0.000000 18 H 3.721842 1.080582 0.000000 19 H 5.101622 1.080270 1.800392 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838202 0.7195577 0.6696236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4922442262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy IRC PM6.chk" B after Tr= 0.000443 -0.000071 0.000487 Rot= 1.000000 0.000005 -0.000077 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) = -0.131407252354E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=4.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.28D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.10D-08 Max=5.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.16D-09 Max=7.62D-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 0.000161724 -0.000031543 0.000110421 2 6 0.000179624 -0.000009605 0.000127284 3 6 -0.000036705 -0.000004878 0.000023535 4 6 0.000032976 0.000018880 0.000063670 5 1 0.000027343 0.000000333 0.000001937 6 1 -0.000001119 0.000005492 0.000006174 7 1 -0.000018609 0.000011671 0.000012480 8 1 0.000032038 -0.000010555 -0.000000538 9 16 -0.000150856 -0.000005265 -0.000290113 10 8 -0.000142132 -0.000009844 -0.000076971 11 8 -0.000242627 0.000096530 -0.000197179 12 6 0.000023216 -0.000012193 0.000042511 13 6 0.000067548 -0.000006384 0.000082584 14 6 0.000037323 -0.000012306 0.000044499 15 1 0.000006071 -0.000007986 0.000006138 16 1 -0.000001031 0.000001544 0.000004269 17 6 0.000031023 -0.000011572 0.000028626 18 1 -0.000014114 -0.000010909 0.000010007 19 1 0.000008305 -0.000001407 0.000000666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290113 RMS 0.000079269 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 = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.044141717 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 14.94986 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.009535 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02268 -14.94986 2 -0.02263 -14.64475 3 -0.02258 -14.33964 4 -0.02252 -14.03454 5 -0.02246 -13.72943 6 -0.02240 -13.42432 7 -0.02233 -13.11922 8 -0.02226 -12.81411 9 -0.02218 -12.50900 10 -0.02209 -12.20389 11 -0.02200 -11.89878 12 -0.02191 -11.59367 13 -0.02180 -11.28856 14 -0.02169 -10.98345 15 -0.02157 -10.67834 16 -0.02144 -10.37324 17 -0.02131 -10.06813 18 -0.02116 -9.76302 19 -0.02100 -9.45791 20 -0.02083 -9.15280 21 -0.02064 -8.84768 22 -0.02044 -8.54257 23 -0.02022 -8.23745 24 -0.01998 -7.93233 25 -0.01972 -7.62722 26 -0.01944 -7.32210 27 -0.01913 -7.01699 28 -0.01879 -6.71189 29 -0.01843 -6.40679 30 -0.01803 -6.10170 31 -0.01759 -5.79661 32 -0.01712 -5.49152 33 -0.01659 -5.18644 34 -0.01602 -4.88134 35 -0.01540 -4.57625 36 -0.01471 -4.27114 37 -0.01396 -3.96603 38 -0.01314 -3.66091 39 -0.01224 -3.35579 40 -0.01126 -3.05067 41 -0.01020 -2.74555 42 -0.00906 -2.44043 43 -0.00783 -2.13532 44 -0.00653 -1.83023 45 -0.00518 -1.52514 46 -0.00380 -1.22008 47 -0.00246 -0.91503 48 -0.00126 -0.61000 49 -0.00036 -0.30501 50 0.00000 0.00000 51 -0.00046 0.30508 52 -0.00199 0.61013 53 -0.00470 0.91521 54 -0.00847 1.22030 55 -0.01300 1.52539 56 -0.01786 1.83043 57 -0.02262 2.13538 58 -0.02692 2.44008 59 -0.03054 2.74440 60 -0.03346 3.04850 61 -0.03574 3.35266 62 -0.03745 3.65650 63 -0.03871 3.95985 64 -0.03964 4.26342 65 -0.04035 4.56748 66 -0.04090 4.87187 67 -0.04131 5.17649 68 -0.04161 5.48127 69 -0.04179 5.78596 70 -0.04188 6.08702 -------------------------------------------------------------------------- Total number of points: 69 Total number of gradient calculations: 70 Total number of Hessian calculations: 70 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159271 -1.342545 1.898311 2 6 0 0.340264 -0.008730 1.947420 3 6 0 1.495136 -1.547864 -0.130167 4 6 0 0.749491 -2.134491 0.825716 5 1 0 -0.422141 -1.874164 2.649820 6 1 0 0.562582 -3.206999 0.833836 7 1 0 1.939767 -2.126628 -0.940826 8 1 0 -0.090979 0.596559 2.745274 9 16 0 -1.994705 0.234975 -0.843580 10 8 0 -2.126555 1.621133 -0.646337 11 8 0 -1.596711 -0.646801 -1.864002 12 6 0 1.751075 -0.096773 -0.146348 13 6 0 1.132406 0.713319 0.936341 14 6 0 2.513084 0.442079 -1.112747 15 1 0 2.738684 1.496334 -1.181209 16 1 0 2.962619 -0.136817 -1.906212 17 6 0 1.268263 2.047628 1.014287 18 1 0 1.831322 2.635839 0.303913 19 1 0 0.817548 2.647169 1.791713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346934 0.000000 3 C 2.437501 2.831789 0.000000 4 C 1.458080 2.438144 1.346785 0.000000 5 H 1.088772 2.134121 3.392749 2.183540 0.000000 6 H 2.184480 3.393879 2.133469 1.088703 2.458440 7 H 3.441751 3.922482 1.090794 2.130138 4.305239 8 H 2.130750 1.090375 3.922049 3.442343 2.494645 9 S 3.827029 3.647075 3.983272 3.991432 4.373244 10 O 4.525883 3.933093 4.840001 4.954118 5.097722 11 O 4.209814 4.322725 3.657542 3.866842 4.822927 12 C 2.875138 2.526263 1.473578 2.469893 3.962391 13 C 2.469606 1.473473 2.526254 2.875566 3.470979 14 C 4.218031 3.780079 2.441629 3.675134 5.304473 15 H 4.918948 4.219711 3.452281 4.600818 6.002321 16 H 4.877185 4.663006 2.701646 4.043768 5.935688 17 C 3.674866 2.441420 3.780054 4.218389 4.573061 18 H 4.600587 3.452262 4.219575 4.919215 5.560710 19 H 4.045060 2.702932 4.663801 4.878734 4.766091 6 7 8 9 10 6 H 0.000000 7 H 2.492642 0.000000 8 H 4.306715 5.012685 0.000000 9 S 4.604414 4.589847 4.078577 0.000000 10 O 5.721296 5.537817 4.086115 1.406316 0.000000 11 O 4.300638 3.943199 5.005857 1.406126 2.628112 12 C 3.470848 2.187947 3.497907 3.824534 4.270504 13 C 3.962840 3.498698 2.186902 3.629843 3.734946 14 C 4.572681 2.637519 4.657181 4.520565 4.809777 15 H 5.560321 3.717783 4.922790 4.910193 4.896143 16 H 4.763828 2.436707 5.612363 5.083549 5.529680 17 C 5.304871 4.658090 2.636182 4.169454 3.803204 18 H 6.002439 4.923640 3.716738 4.660405 4.194924 19 H 5.937492 5.613847 2.437150 4.546671 3.957850 11 12 13 14 15 11 O 0.000000 12 C 3.802701 0.000000 13 C 4.140040 1.487016 0.000000 14 C 4.317460 1.343483 2.485680 0.000000 15 H 4.884147 2.141098 2.770787 1.080295 0.000000 16 H 4.587958 2.136951 3.486046 1.080180 1.800822 17 C 4.873662 2.485687 1.343471 2.941367 2.699309 18 H 5.217950 2.770621 2.141152 2.698946 2.080232 19 H 5.481162 3.486656 2.137890 4.021585 3.722022 16 17 18 19 16 H 0.000000 17 C 4.021437 0.000000 18 H 3.721842 1.080582 0.000000 19 H 5.101622 1.080270 1.800392 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838202 0.7195577 0.6696236 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18791 -1.11979 -1.09016 -1.01293 -0.99034 Alpha occ. eigenvalues -- -0.90308 -0.83645 -0.76737 -0.73636 -0.71973 Alpha occ. eigenvalues -- -0.62902 -0.60539 -0.59213 -0.56052 -0.54537 Alpha occ. eigenvalues -- -0.54082 -0.52826 -0.52406 -0.50572 -0.49315 Alpha occ. eigenvalues -- -0.48686 -0.44855 -0.44073 -0.44008 -0.42680 Alpha occ. eigenvalues -- -0.40082 -0.39845 -0.35217 -0.31891 Alpha virt. eigenvalues -- -0.02848 -0.01374 0.01563 0.03732 0.03872 Alpha virt. eigenvalues -- 0.09391 0.11306 0.13991 0.14255 0.15367 Alpha virt. eigenvalues -- 0.16714 0.18830 0.19675 0.19810 0.21134 Alpha virt. eigenvalues -- 0.21482 0.21774 0.21930 0.22186 0.22397 Alpha virt. eigenvalues -- 0.22759 0.22830 0.23975 0.30626 0.31412 Alpha virt. eigenvalues -- 0.31741 0.32912 0.35496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.142628 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.177492 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.152239 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.152303 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853949 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850906 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.846279 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847356 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.859347 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.572102 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.569306 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.953013 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 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 C 3.960369 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.352665 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841589 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841812 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.343640 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841097 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841908 Mulliken charges: 1 1 C -0.142628 2 C -0.177492 3 C -0.152239 4 C -0.152303 5 H 0.146051 6 H 0.149094 7 H 0.153721 8 H 0.152644 9 S 1.140653 10 O -0.572102 11 O -0.569306 12 C 0.046987 13 C 0.039631 14 C -0.352665 15 H 0.158411 16 H 0.158188 17 C -0.343640 18 H 0.158903 19 H 0.158092 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003422 2 C -0.024849 3 C 0.001482 4 C -0.003208 9 S 1.140653 10 O -0.572102 11 O -0.569306 12 C 0.046987 13 C 0.039631 14 C -0.036066 17 C -0.026644 APT charges: 1 1 C -0.142628 2 C -0.177492 3 C -0.152239 4 C -0.152303 5 H 0.146051 6 H 0.149094 7 H 0.153721 8 H 0.152644 9 S 1.140653 10 O -0.572102 11 O -0.569306 12 C 0.046987 13 C 0.039631 14 C -0.352665 15 H 0.158411 16 H 0.158188 17 C -0.343640 18 H 0.158903 19 H 0.158092 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003422 2 C -0.024849 3 C 0.001482 4 C -0.003208 9 S 1.140653 10 O -0.572102 11 O -0.569306 12 C 0.046987 13 C 0.039631 14 C -0.036066 17 C -0.026644 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3209 Y= -0.2602 Z= 1.5562 Tot= 1.6101 N-N= 3.274922442262D+02 E-N=-5.836307230760D+02 KE=-3.417619626683D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.958 4.670 123.801 -33.565 14.521 67.089 This type of calculation cannot be archived. Other things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 0 days 0 hours 3 minutes 41.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 02:38:03 2018.