Default is to use a total of 7 processors: 7 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8452. 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=H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.82437 -0.16129 0. C -1.19114 1.03617 -0.5984 C -2.44814 1.12794 -1.37008 C -2.95628 -0.16241 -1.90939 C -2.07592 -1.33991 -1.6766 C -1.27471 -1.38435 -0.54343 H -2.7115 3.23561 -1.15352 H -0.09035 -0.17307 0.80837 H -0.7735 1.97686 -0.23436 C -3.07286 2.30068 -1.55374 C -4.12711 -0.30011 -2.54613 H -2.28079 -2.23936 -2.26012 H -0.88099 -2.32466 -0.17064 H -4.48359 -1.24111 -2.94064 H -4.81404 0.51732 -2.71605 H -3.99405 2.40801 -2.10581 S 0.00202 0.58616 -2.51832 O 1.36335 0.70003 -2.09667 O -0.74377 -0.6242 -2.89786 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 -0.824373 -0.161290 0.000000 2 6 0 -1.191139 1.036175 -0.598395 3 6 0 -2.448136 1.127940 -1.370083 4 6 0 -2.956283 -0.162405 -1.909387 5 6 0 -2.075921 -1.339911 -1.676600 6 6 0 -1.274707 -1.384350 -0.543432 7 1 0 -2.711498 3.235612 -1.153515 8 1 0 -0.090351 -0.173068 0.808371 9 1 0 -0.773504 1.976859 -0.234361 10 6 0 -3.072862 2.300684 -1.553741 11 6 0 -4.127112 -0.300111 -2.546130 12 1 0 -2.280786 -2.239362 -2.260119 13 1 0 -0.880990 -2.324660 -0.170642 14 1 0 -4.483586 -1.241114 -2.940638 15 1 0 -4.814043 0.517318 -2.716052 16 1 0 -3.994050 2.408011 -2.105814 17 16 0 0.002023 0.586156 -2.518317 18 8 0 1.363353 0.700033 -2.096673 19 8 0 -0.743767 -0.624203 -2.897864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387990 0.000000 3 C 2.485125 1.477824 0.000000 4 C 2.861957 2.504202 1.487969 0.000000 5 C 2.401355 2.755204 2.514515 1.488539 0.000000 6 C 1.412089 2.422591 2.893422 2.487304 1.388520 7 H 4.053490 2.730782 2.135074 3.489668 4.648977 8 H 1.091966 2.157080 3.463731 3.949669 3.388081 9 H 2.151556 1.091708 2.194293 3.485210 3.844126 10 C 3.678468 2.460193 1.341395 2.491362 3.776628 11 C 4.172545 3.768192 2.498275 1.339868 2.458587 12 H 3.398185 3.831162 3.486960 2.212026 1.091548 13 H 2.170828 3.402114 3.976814 3.464884 2.159977 14 H 4.816971 4.638141 3.496014 2.135356 2.721103 15 H 4.873901 4.228371 2.789625 2.136353 3.468007 16 H 4.591581 3.465625 2.137693 2.778953 4.232064 17 S 2.753820 2.304833 2.759574 3.111706 2.955685 18 O 3.150248 2.980479 3.903650 4.408870 4.020751 19 O 2.935711 2.871333 2.882532 2.466895 1.943800 6 7 8 9 10 6 C 0.000000 7 H 4.876538 0.000000 8 H 2.167320 4.726363 0.000000 9 H 3.412397 2.486991 2.485191 0.000000 10 C 4.222980 1.079285 4.538105 2.670707 0.000000 11 C 3.650012 4.055204 5.250167 4.666428 2.976645 12 H 2.165700 5.602270 4.299210 4.914480 4.662443 13 H 1.085435 5.935775 2.492574 4.303333 5.301988 14 H 4.007994 5.135677 5.873355 5.607494 4.056841 15 H 4.567660 3.775095 5.933924 4.961351 2.750104 16 H 4.921165 1.799093 5.513013 3.749686 1.079301 17 S 3.068078 4.030570 3.413474 2.784233 3.650333 18 O 3.703589 4.891127 3.363754 3.108802 4.747301 19 O 2.530429 4.670427 3.790337 3.722990 3.973199 11 12 13 14 15 11 C 0.000000 12 H 2.692845 0.000000 13 H 4.503227 2.516469 0.000000 14 H 1.080832 2.512356 4.671793 0.000000 15 H 1.081174 3.771545 5.479494 1.803254 0.000000 16 H 2.746909 4.955518 5.986168 3.775273 2.149302 17 S 4.223269 3.641625 3.842413 4.861888 4.820615 18 O 5.598884 4.684710 4.230300 6.218281 6.211058 19 O 3.416983 2.319027 3.216850 3.790601 4.231226 16 17 18 19 16 H 0.000000 17 S 4.411113 0.000000 18 O 5.623081 1.429675 0.000000 19 O 4.515086 1.471471 2.614472 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5590511 0.9421378 0.8589209 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7620510732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.644065566843E-02 A.U. after 20 cycles NFock= 19 Conv=0.90D-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=1.40D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.55D-06 Max=8.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.98D-07 Max=7.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.27D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.23D-09 Max=5.13D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17074 -1.10937 -1.07009 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90241 -0.85086 -0.77492 -0.74983 -0.71957 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52823 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01498 0.02435 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16323 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20749 0.20904 0.21113 0.21596 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23367 0.26998 0.28011 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996964 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349595 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900573 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.008032 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877187 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353732 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838678 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853429 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.828600 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.400742 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.327612 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854869 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.827422 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841805 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839669 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838101 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810143 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628693 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.624154 Mulliken charges: 1 1 C 0.003036 2 C -0.349595 3 C 0.099427 4 C -0.008032 5 C 0.122813 6 C -0.353732 7 H 0.161322 8 H 0.146571 9 H 0.171400 10 C -0.400742 11 C -0.327612 12 H 0.145131 13 H 0.172578 14 H 0.158195 15 H 0.160331 16 H 0.161899 17 S 1.189857 18 O -0.628693 19 O -0.624154 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149607 2 C -0.178196 3 C 0.099427 4 C -0.008032 5 C 0.267944 6 C -0.181153 10 C -0.077520 11 C -0.009087 17 S 1.189857 18 O -0.628693 19 O -0.624154 APT charges: 1 1 C 0.003036 2 C -0.349595 3 C 0.099427 4 C -0.008032 5 C 0.122813 6 C -0.353732 7 H 0.161322 8 H 0.146571 9 H 0.171400 10 C -0.400742 11 C -0.327612 12 H 0.145131 13 H 0.172578 14 H 0.158195 15 H 0.160331 16 H 0.161899 17 S 1.189857 18 O -0.628693 19 O -0.624154 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.149607 2 C -0.178196 3 C 0.099427 4 C -0.008032 5 C 0.267944 6 C -0.181153 10 C -0.077520 11 C -0.009087 17 S 1.189857 18 O -0.628693 19 O -0.624154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4728 Y= 0.3404 Z= 0.0833 Tot= 2.4975 N-N= 3.477620510732D+02 E-N=-6.237515382199D+02 KE=-3.449014910337D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.264 15.572 98.081 20.916 3.371 65.966 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004485 -0.000048789 0.000026795 2 6 0.000017620 0.000035503 -0.000005761 3 6 -0.000013844 0.000002252 -0.000012335 4 6 0.000013180 -0.000004957 0.000012248 5 6 -0.000014014 -0.000001979 -0.000001367 6 6 -0.000005787 0.000010085 0.000003570 7 1 0.000000112 0.000000576 0.000000001 8 1 0.000000988 -0.000001474 0.000000216 9 1 -0.000005192 0.000008004 0.000011151 10 6 0.000001669 -0.000002258 -0.000000509 11 6 0.000000213 0.000000723 -0.000002692 12 1 0.000005195 0.000007805 -0.000002554 13 1 0.000004165 -0.000000828 -0.000002301 14 1 0.000000047 0.000000126 -0.000000138 15 1 0.000000127 -0.000000175 -0.000000239 16 1 -0.000000253 0.000000099 -0.000000370 17 16 -0.000001836 0.000015636 -0.000051628 18 8 -0.000005464 0.000000802 0.000020697 19 8 -0.000001409 -0.000021150 0.000005215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051628 RMS 0.000013226 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 0.3032 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 0.519708 -0.377243 1.746887 2 6 0 0.163394 0.824068 1.132298 3 6 0 -1.103360 0.917472 0.376603 4 6 0 -1.611374 -0.372362 -0.163860 5 6 0 -0.713164 -1.542251 0.051363 6 6 0 0.072991 -1.592954 1.206007 7 1 0 -1.366823 3.024683 0.593705 8 1 0 1.243972 -0.381725 2.564165 9 1 0 0.576533 1.763044 1.505847 10 6 0 -1.729274 2.089660 0.194808 11 6 0 -2.783144 -0.512752 -0.797372 12 1 0 -0.921726 -2.445777 -0.525428 13 1 0 0.450316 -2.537949 1.583085 14 1 0 -3.137508 -1.453392 -1.194680 15 1 0 -3.473867 0.303089 -0.961225 16 1 0 -2.652424 2.196638 -0.353797 17 16 0 1.341647 0.376830 -0.764960 18 8 0 2.706505 0.486464 -0.348223 19 8 0 0.586390 -0.844326 -1.136015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395645 0.000000 3 C 2.487632 1.477993 0.000000 4 C 2.862252 2.502253 1.487901 0.000000 5 C 2.398337 2.745221 2.511627 1.490552 0.000000 6 C 1.403589 2.419835 2.893778 2.490676 1.397789 7 H 4.057330 2.733927 2.134686 3.489072 4.645244 8 H 1.092026 2.161441 3.461691 3.949077 3.389893 9 H 2.154566 1.091741 2.193678 3.483506 3.834556 10 C 3.681369 2.462276 1.341210 2.490802 3.774101 11 C 4.171385 3.767333 2.499086 1.339437 2.462729 12 H 3.394110 3.823274 3.486845 2.214813 1.092037 13 H 2.168017 3.404217 3.976109 3.462969 2.165935 14 H 4.815199 4.636551 3.496810 2.135486 2.727263 15 H 4.872922 4.228939 2.790440 2.135627 3.471613 16 H 4.593490 3.467168 2.137604 2.778420 4.231332 17 S 2.748378 2.277693 2.752002 3.105309 2.927714 18 O 3.149215 2.961980 3.902077 4.406320 3.996185 19 O 2.921255 2.847403 2.871793 2.449082 1.893622 6 7 8 9 10 6 C 0.000000 7 H 4.875505 0.000000 8 H 2.163992 4.722560 0.000000 9 H 3.406784 2.490054 2.483051 0.000000 10 C 4.222834 1.079239 4.534510 2.672498 0.000000 11 C 3.652105 4.056415 5.247357 4.665993 2.977853 12 H 2.171322 5.601473 4.300714 4.907650 4.662731 13 H 1.085163 5.934960 2.498341 4.303538 5.300254 14 H 4.011244 5.136808 5.871520 5.606461 4.057957 15 H 4.568597 3.776839 5.929194 4.962223 2.751700 16 H 4.921573 1.798940 5.508571 3.751325 1.079174 17 S 3.061740 4.024041 3.415848 2.768312 3.644927 18 O 3.697973 4.890990 3.372648 3.099034 4.747763 19 O 2.511790 4.666498 3.786521 3.711860 3.967576 11 12 13 14 15 11 C 0.000000 12 H 2.697298 0.000000 13 H 4.497029 2.517305 0.000000 14 H 1.080847 2.518415 4.665268 0.000000 15 H 1.081454 3.776189 5.472132 1.803569 0.000000 16 H 2.748570 4.957498 5.982877 3.776918 2.151573 17 S 4.219752 3.625927 3.847561 4.857695 4.820076 18 O 5.597894 4.668351 4.238799 6.215466 6.213405 19 O 3.402702 2.282953 3.206303 3.773834 4.222890 16 17 18 19 16 H 0.000000 17 S 4.408328 0.000000 18 O 5.625197 1.431268 0.000000 19 O 4.511013 1.483010 2.624216 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5652881 0.9462501 0.8608364 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.0992499872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= 2.539913 -0.399671 3.302587 Rot= 1.000000 -0.000015 0.000027 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.604090073716E-02 A.U. after 16 cycles NFock= 15 Conv=0.22D-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=1.40D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.66D-04 Max=5.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.16D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.63D-06 Max=7.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.37D-07 Max=8.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.64D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.68D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.81D-09 Max=6.89D-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 0.000078955 -0.001408268 0.000084600 2 6 0.001977635 0.000201119 -0.003537686 3 6 0.000032966 0.000191275 -0.000087424 4 6 -0.000032013 0.000192530 -0.000274496 5 6 0.003613216 0.002006713 -0.004340335 6 6 0.000988269 0.000643498 0.000834381 7 1 0.000006868 0.000009803 -0.000002963 8 1 -0.000228462 0.000057505 0.000107070 9 1 0.000052275 -0.000035883 -0.000063123 10 6 -0.000088080 0.000052823 0.000177584 11 6 -0.000004089 -0.000189266 0.000227686 12 1 0.000144355 0.000031178 -0.000137294 13 1 -0.000268159 0.000021491 0.000085061 14 1 0.000027460 -0.000006473 -0.000015968 15 1 -0.000044022 -0.000052670 0.000097603 16 1 -0.000034189 0.000001576 0.000058698 17 16 -0.001918571 0.001766508 0.003066928 18 8 -0.000215422 -0.000489807 0.000295861 19 8 -0.004088994 -0.002993650 0.003423816 ------------------------------------------------------------------- Cartesian Forces: Max 0.004340335 RMS 0.001395233 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 = 0.000005732 at pt 43 Maximum DWI gradient std dev = 0.037857257 at pt 39 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 = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 0.30313 # 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 0.519785 -0.382594 1.746820 2 6 0 0.173348 0.823691 1.115491 3 6 0 -1.103247 0.918267 0.376372 4 6 0 -1.611402 -0.371079 -0.165071 5 6 0 -0.694675 -1.532603 0.031244 6 6 0 0.076992 -1.589948 1.208803 7 1 0 -1.366341 3.025149 0.593172 8 1 0 1.233116 -0.378532 2.573457 9 1 0 0.580237 1.760592 1.501115 10 6 0 -1.729807 2.090015 0.195548 11 6 0 -2.783434 -0.513669 -0.796439 12 1 0 -0.910823 -2.442140 -0.534634 13 1 0 0.435966 -2.540048 1.589759 14 1 0 -3.136066 -1.453945 -1.196179 15 1 0 -3.477096 0.300929 -0.955615 16 1 0 -2.654376 2.196796 -0.350462 17 16 0 1.337752 0.379668 -0.759546 18 8 0 2.705944 0.484721 -0.347027 19 8 0 0.571766 -0.854601 -1.123113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404891 0.000000 3 C 2.490904 1.478153 0.000000 4 C 2.863113 2.500528 1.487882 0.000000 5 C 2.395963 2.735173 2.508547 1.492670 0.000000 6 C 1.393999 2.417363 2.894313 2.494763 1.409044 7 H 4.062153 2.736764 2.134285 3.488459 4.641120 8 H 1.091873 2.166590 3.459402 3.948528 3.392803 9 H 2.158071 1.091810 2.192870 3.481878 3.825056 10 C 3.685227 2.464116 1.340994 2.490190 3.771186 11 C 4.170924 3.766506 2.499792 1.338887 2.467022 12 H 3.390192 3.816279 3.487018 2.217359 1.092793 13 H 2.164787 3.407145 3.975101 3.460574 2.173078 14 H 4.813967 4.635046 3.497522 2.135505 2.733704 15 H 4.872927 4.229480 2.791139 2.134799 3.475283 16 H 4.596427 3.468495 2.137504 2.777795 4.230194 17 S 2.744446 2.251390 2.745701 3.100730 2.900498 18 O 3.148924 2.944130 3.901436 4.405108 3.972014 19 O 2.908954 2.826083 2.863073 2.432666 1.842851 6 7 8 9 10 6 C 0.000000 7 H 4.874560 0.000000 8 H 2.160193 4.718448 0.000000 9 H 3.400709 2.492515 2.480326 0.000000 10 C 4.222953 1.079208 4.530682 2.673823 0.000000 11 C 3.655326 4.057389 5.244725 4.665330 2.978815 12 H 2.177517 5.600954 4.302928 4.902091 4.663081 13 H 1.084749 5.934047 2.505047 4.303972 5.298290 14 H 4.015740 5.137702 5.869959 5.605314 4.058832 15 H 4.570739 3.778281 5.924703 4.962670 2.753003 16 H 4.922510 1.798791 5.504018 3.752510 1.079054 17 S 3.056681 4.017529 3.419755 2.755244 3.639699 18 O 3.692729 4.890936 3.382848 3.092266 4.748394 19 O 2.494668 4.664157 3.785322 3.704846 3.963189 11 12 13 14 15 11 C 0.000000 12 H 2.700780 0.000000 13 H 4.490511 2.517236 0.000000 14 H 1.080860 2.523068 4.658377 0.000000 15 H 1.081699 3.779868 5.464625 1.803816 0.000000 16 H 2.749940 4.959195 5.979328 3.778249 2.153460 17 S 4.217059 3.615145 3.854503 4.854671 4.819482 18 O 5.597502 4.656470 4.248902 6.213579 6.215637 19 O 3.388262 2.250479 3.196694 3.756670 4.213857 16 17 18 19 16 H 0.000000 17 S 4.405268 0.000000 18 O 5.627099 1.432884 0.000000 19 O 4.507328 1.497443 2.636438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705595 0.9498340 0.8624366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3839286893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000147 0.000001 0.000105 Rot= 1.000000 -0.000002 0.000039 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468299228680E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-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=1.39D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=7.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.79D-04 Max=4.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=6.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.41D-07 Max=9.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.76D-07 Max=1.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.87D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.88D-09 Max=8.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180405 -0.002531669 0.000172844 2 6 0.004557590 0.000005274 -0.007839910 3 6 0.000005433 0.000370671 -0.000112192 4 6 -0.000097857 0.000513006 -0.000546981 5 6 0.008473046 0.004530438 -0.009510492 6 6 0.001944561 0.001224293 0.001450639 7 1 0.000020362 0.000023517 -0.000019913 8 1 -0.000488563 0.000136878 0.000312811 9 1 0.000142927 -0.000108210 -0.000187389 10 6 -0.000211882 0.000142276 0.000362662 11 6 -0.000100425 -0.000401932 0.000455729 12 1 0.000368970 0.000124150 -0.000307538 13 1 -0.000606491 -0.000018790 0.000233814 14 1 0.000059911 -0.000015076 -0.000050957 15 1 -0.000115072 -0.000097038 0.000212199 16 1 -0.000080563 0.000003384 0.000125000 17 16 -0.004505424 0.003898709 0.006837634 18 8 -0.000352435 -0.001068592 0.000714400 19 8 -0.009194493 -0.006731292 0.007697641 ------------------------------------------------------------------- Cartesian Forces: Max 0.009510492 RMS 0.003118921 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 = 0.000004634 at pt 69 Maximum DWI gradient std dev = 0.012316233 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 = 0.30310 NET REACTION COORDINATE UP TO THIS POINT = 0.60623 # 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 0.520025 -0.387930 1.747069 2 6 0 0.183165 0.823435 1.098749 3 6 0 -1.103299 0.918985 0.376238 4 6 0 -1.611649 -0.369911 -0.166084 5 6 0 -0.676318 -1.522854 0.011030 6 6 0 0.081046 -1.587119 1.211774 7 1 0 -1.365803 3.025642 0.592551 8 1 0 1.221698 -0.375005 2.583138 9 1 0 0.583741 1.758130 1.496572 10 6 0 -1.730292 2.090347 0.196273 11 6 0 -2.783752 -0.514515 -0.795538 12 1 0 -0.901539 -2.438971 -0.542394 13 1 0 0.420839 -2.542201 1.596565 14 1 0 -3.134686 -1.454439 -1.197608 15 1 0 -3.480173 0.298834 -0.950439 16 1 0 -2.656243 2.196925 -0.347309 17 16 0 1.334101 0.382850 -0.754113 18 8 0 2.705549 0.483044 -0.345802 19 8 0 0.556983 -0.865562 -1.110907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414637 0.000000 3 C 2.494471 1.478561 0.000000 4 C 2.864352 2.499047 1.487880 0.000000 5 C 2.394394 2.725237 2.505648 1.495156 0.000000 6 C 1.384666 2.415362 2.895057 2.499060 1.421096 7 H 4.067153 2.739572 2.133940 3.487943 4.637065 8 H 1.091569 2.172146 3.456939 3.947924 3.396434 9 H 2.161569 1.091960 2.192125 3.480333 3.815683 10 C 3.689276 2.465937 1.340745 2.489628 3.768342 11 C 4.170829 3.765770 2.500380 1.338263 2.471554 12 H 3.386630 3.809623 3.487186 2.219657 1.093743 13 H 2.161799 3.410545 3.973916 3.457858 2.180995 14 H 4.813053 4.633584 3.498095 2.135389 2.740266 15 H 4.873375 4.230180 2.791808 2.133967 3.479163 16 H 4.599628 3.469841 2.137355 2.777169 4.229098 17 S 2.740937 2.225279 2.739717 3.096751 2.873837 18 O 3.148844 2.926605 3.901116 4.404319 3.948162 19 O 2.897849 2.806249 2.855301 2.416883 1.792152 6 7 8 9 10 6 C 0.000000 7 H 4.873846 0.000000 8 H 2.156606 4.714021 0.000000 9 H 3.394776 2.494907 2.477474 0.000000 10 C 4.223262 1.079196 4.526514 2.675050 0.000000 11 C 3.658804 4.058334 5.241998 4.664620 2.979727 12 H 2.183628 5.600503 4.305467 4.896846 4.663388 13 H 1.084299 5.933044 2.512259 4.304577 5.296101 14 H 4.020405 5.138554 5.868330 5.604096 4.059647 15 H 4.573212 3.779796 5.920120 4.963144 2.754369 16 H 4.923666 1.798706 5.499161 3.753656 1.078993 17 S 3.052153 4.010902 3.424065 2.742265 3.634458 18 O 3.687768 4.890932 3.393634 3.085816 4.749100 19 O 2.478308 4.662653 3.785296 3.699111 3.959513 11 12 13 14 15 11 C 0.000000 12 H 2.703764 0.000000 13 H 4.483645 2.516840 0.000000 14 H 1.080867 2.526965 4.651063 0.000000 15 H 1.081912 3.783046 5.456794 1.804002 0.000000 16 H 2.751195 4.960704 5.975483 3.779468 2.155313 17 S 4.214699 3.606326 3.862079 4.852048 4.819008 18 O 5.597303 4.646279 4.259671 6.211904 6.217932 19 O 3.373900 2.219485 3.187485 3.739346 4.204783 16 17 18 19 16 H 0.000000 17 S 4.402182 0.000000 18 O 5.629050 1.434443 0.000000 19 O 4.504079 1.513191 2.649615 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5753804 0.9531928 0.8638668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6471525175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000178 -0.000001 0.000122 Rot= 1.000000 0.000006 0.000042 0.000011 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) = 0.223279591427E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-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=1.39D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=6.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.73D-04 Max=4.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.57D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=8.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.69D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.73D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.35D-09 Max=8.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000346438 -0.003657994 0.000419453 2 6 0.007315314 -0.000201037 -0.012364450 3 6 -0.000103342 0.000521334 -0.000127022 4 6 -0.000246119 0.000801796 -0.000715780 5 6 0.013591403 0.007243218 -0.014903311 6 6 0.002886712 0.001752128 0.002075556 7 1 0.000037626 0.000039076 -0.000041973 8 1 -0.000786558 0.000235858 0.000561410 9 1 0.000225637 -0.000165762 -0.000291652 10 6 -0.000320577 0.000227906 0.000563830 11 6 -0.000227160 -0.000601603 0.000688493 12 1 0.000533412 0.000200995 -0.000427770 13 1 -0.000997614 -0.000071387 0.000393945 14 1 0.000091880 -0.000022401 -0.000084809 15 1 -0.000182682 -0.000145972 0.000318491 16 1 -0.000126183 0.000003844 0.000194123 17 16 -0.007042264 0.006677317 0.010786263 18 8 -0.000392691 -0.001669842 0.001237574 19 8 -0.014603233 -0.011167475 0.011717630 ------------------------------------------------------------------- Cartesian Forces: Max 0.014903311 RMS 0.004940541 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 = 0.000002560 at pt 17 Maximum DWI gradient std dev = 0.006570670 at pt 12 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 = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 0.90937 # 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 0.520410 -0.392949 1.747609 2 6 0 0.193077 0.823131 1.082018 3 6 0 -1.103456 0.919642 0.376090 4 6 0 -1.612010 -0.368824 -0.166963 5 6 0 -0.657951 -1.513035 -0.009084 6 6 0 0.084940 -1.584579 1.214617 7 1 0 -1.365160 3.026203 0.591785 8 1 0 1.209534 -0.371130 2.593299 9 1 0 0.587365 1.755663 1.491878 10 6 0 -1.730722 2.090667 0.197037 11 6 0 -2.784090 -0.515327 -0.794613 12 1 0 -0.893414 -2.435973 -0.549084 13 1 0 0.404831 -2.544378 1.603400 14 1 0 -3.133256 -1.454897 -1.199023 15 1 0 -3.483231 0.296668 -0.945425 16 1 0 -2.658164 2.196979 -0.344083 17 16 0 1.330530 0.386358 -0.748644 18 8 0 2.705221 0.481343 -0.344495 19 8 0 0.542210 -0.877106 -1.099274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424433 0.000000 3 C 2.498179 1.479407 0.000000 4 C 2.865901 2.497809 1.487843 0.000000 5 C 2.393553 2.715220 2.502948 1.498124 0.000000 6 C 1.376117 2.413782 2.895951 2.503290 1.433334 7 H 4.072089 2.742619 2.133686 3.487527 4.633127 8 H 1.091128 2.177938 3.454277 3.947172 3.400565 9 H 2.164813 1.092275 2.191527 3.478858 3.806321 10 C 3.693267 2.467963 1.340457 2.489113 3.765633 11 C 4.171042 3.765201 2.500842 1.337602 2.476478 12 H 3.383437 3.802988 3.487150 2.221599 1.094924 13 H 2.159352 3.414206 3.972487 3.454689 2.189356 14 H 4.812448 4.632176 3.498501 2.135157 2.747085 15 H 4.874130 4.231185 2.792459 2.133154 3.483384 16 H 4.602851 3.471426 2.137138 2.776536 4.228153 17 S 2.737680 2.199066 2.733808 3.093088 2.847578 18 O 3.148759 2.909059 3.900945 4.403724 3.924406 19 O 2.887841 2.787603 2.848371 2.401712 1.741638 6 7 8 9 10 6 C 0.000000 7 H 4.873399 0.000000 8 H 2.153587 4.709244 0.000000 9 H 3.389177 2.497357 2.474564 0.000000 10 C 4.223687 1.079208 4.521905 2.676261 0.000000 11 C 3.662190 4.059298 5.239063 4.663920 2.980631 12 H 2.189221 5.599955 4.308195 4.891630 4.663503 13 H 1.083835 5.931915 2.520011 4.305358 5.293590 14 H 4.024830 5.139399 5.866523 5.602827 4.060433 15 H 4.575665 3.781482 5.915282 4.963755 2.755892 16 H 4.924870 1.798700 5.493859 3.754860 1.079010 17 S 3.048029 4.004032 3.428850 2.728961 3.629083 18 O 3.683033 4.890903 3.405058 3.079199 4.749818 19 O 2.462459 4.661927 3.786347 3.694263 3.956554 11 12 13 14 15 11 C 0.000000 12 H 2.706256 0.000000 13 H 4.476242 2.516025 0.000000 14 H 1.080859 2.530183 4.643125 0.000000 15 H 1.082071 3.785705 5.448402 1.804099 0.000000 16 H 2.752352 4.961916 5.971190 3.780587 2.157204 17 S 4.212511 3.598792 3.870174 4.849583 4.818616 18 O 5.597186 4.637107 4.270957 6.210238 6.220302 19 O 3.359758 2.189473 3.178540 3.721941 4.195901 16 17 18 19 16 H 0.000000 17 S 4.399056 0.000000 18 O 5.631101 1.436013 0.000000 19 O 4.501412 1.529945 2.663398 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5798638 0.9564098 0.8651760 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8971383587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000205 -0.000001 0.000136 Rot= 1.000000 0.000012 0.000045 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) = -0.126377334504E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-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=1.38D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=5.99D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=4.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.47D-06 Max=4.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.19D-07 Max=5.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.14D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.26D-09 Max=7.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000556042 -0.004369591 0.000755706 2 6 0.009858718 -0.000447055 -0.016368268 3 6 -0.000202244 0.000623942 -0.000211813 4 6 -0.000371105 0.001017874 -0.000833812 5 6 0.018008926 0.009591920 -0.019428921 6 6 0.003556224 0.002036155 0.002453641 7 1 0.000059661 0.000055872 -0.000069696 8 1 -0.001088114 0.000342711 0.000803327 9 1 0.000321497 -0.000215729 -0.000415471 10 6 -0.000382795 0.000305156 0.000800869 11 6 -0.000347080 -0.000788305 0.000941637 12 1 0.000629119 0.000262324 -0.000494001 13 1 -0.001387776 -0.000114086 0.000529011 14 1 0.000126909 -0.000030384 -0.000115090 15 1 -0.000248820 -0.000198423 0.000418048 16 1 -0.000173091 -0.000001212 0.000274228 17 16 -0.009328765 0.009624661 0.014443104 18 8 -0.000451982 -0.002291845 0.001756552 19 8 -0.019135323 -0.015403986 0.014760948 ------------------------------------------------------------------- Cartesian Forces: Max 0.019428921 RMS 0.006529982 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 = 0.000006724 at pt 27 Maximum DWI gradient std dev = 0.005462990 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 1.21253 # 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 0.520917 -0.397443 1.748366 2 6 0 0.203275 0.822651 1.065149 3 6 0 -1.103648 0.920250 0.375832 4 6 0 -1.612387 -0.367791 -0.167782 5 6 0 -0.639558 -1.503210 -0.028914 6 6 0 0.088539 -1.582371 1.217126 7 1 0 -1.364361 3.026861 0.590838 8 1 0 1.196424 -0.366818 2.603985 9 1 0 0.591495 1.753176 1.486530 10 6 0 -1.731095 2.090986 0.197903 11 6 0 -2.784453 -0.516154 -0.793609 12 1 0 -0.886178 -2.432986 -0.554944 13 1 0 0.387758 -2.546526 1.610217 14 1 0 -3.131681 -1.455360 -1.200469 15 1 0 -3.486418 0.294294 -0.940286 16 1 0 -2.660270 2.196922 -0.340499 17 16 0 1.326897 0.390206 -0.743032 18 8 0 2.704877 0.479520 -0.343097 19 8 0 0.527631 -0.889147 -1.088197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433984 0.000000 3 C 2.501874 1.480787 0.000000 4 C 2.867663 2.496777 1.487744 0.000000 5 C 2.393355 2.704990 2.500471 1.501617 0.000000 6 C 1.368657 2.412549 2.896929 2.507254 1.445340 7 H 4.076763 2.746087 2.133544 3.487217 4.629360 8 H 1.090565 2.183850 3.451310 3.946152 3.405052 9 H 2.167649 1.092774 2.191102 3.477406 3.796856 10 C 3.696995 2.470339 1.340139 2.488655 3.763129 11 C 4.171474 3.764823 2.501190 1.336940 2.481856 12 H 3.380620 3.796153 3.486808 2.223129 1.096363 13 H 2.157632 3.417965 3.970709 3.450905 2.197871 14 H 4.812098 4.630797 3.498738 2.134831 2.754180 15 H 4.875047 4.232583 2.793131 2.132396 3.488012 16 H 4.605870 3.473378 2.136843 2.775905 4.227451 17 S 2.734421 2.172338 2.727701 3.089476 2.821690 18 O 3.148485 2.891178 3.900765 4.403117 3.900664 19 O 2.878872 2.769902 2.842247 2.387185 1.691592 6 7 8 9 10 6 C 0.000000 7 H 4.873210 0.000000 8 H 2.151362 4.703981 0.000000 9 H 3.383995 2.499982 2.471643 0.000000 10 C 4.224149 1.079237 4.516680 2.677518 0.000000 11 C 3.665236 4.060333 5.235774 4.663252 2.981583 12 H 2.194049 5.599233 4.311046 4.886215 4.663367 13 H 1.083350 5.930573 2.528367 4.306303 5.290622 14 H 4.028736 5.140282 5.864409 5.601492 4.061238 15 H 4.577840 3.783436 5.909986 4.964590 2.757668 16 H 4.925973 1.798768 5.487882 3.756185 1.079104 17 S 3.044144 3.996752 3.434040 2.714673 3.623441 18 O 3.678440 4.890795 3.417164 3.071827 4.750511 19 O 2.447014 4.661964 3.788446 3.689874 3.954376 11 12 13 14 15 11 C 0.000000 12 H 2.708256 0.000000 13 H 4.468077 2.514702 0.000000 14 H 1.080838 2.532734 4.634334 0.000000 15 H 1.082172 3.787848 5.439169 1.804113 0.000000 16 H 2.753455 4.962806 5.966244 3.781658 2.159226 17 S 4.210373 3.592143 3.878680 4.847090 4.818310 18 O 5.597059 4.628526 4.282690 6.208402 6.222787 19 O 3.346013 2.160244 3.169844 3.704560 4.187481 16 17 18 19 16 H 0.000000 17 S 4.395880 0.000000 18 O 5.633319 1.437621 0.000000 19 O 4.499510 1.547485 2.677466 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5841284 0.9595621 0.8664003 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1407288992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000230 0.000000 0.000146 Rot= 1.000000 0.000018 0.000046 0.000018 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) = -0.557188481065E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=3.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.32D-07 Max=5.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=9.92D-08 Max=9.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.06D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.44D-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 0.000742905 -0.004452688 0.001051794 2 6 0.011903837 -0.000785779 -0.019326414 3 6 -0.000215994 0.000672707 -0.000411231 4 6 -0.000386281 0.001144921 -0.000929604 5 6 0.020903270 0.011092143 -0.022148438 6 6 0.003772096 0.002043649 0.002420603 7 1 0.000086381 0.000072264 -0.000100844 8 1 -0.001357599 0.000444561 0.000996715 9 1 0.000437445 -0.000251066 -0.000567487 10 6 -0.000384748 0.000364789 0.001079019 11 6 -0.000440814 -0.000966592 0.001214152 12 1 0.000657445 0.000306202 -0.000509035 13 1 -0.001722451 -0.000133129 0.000615359 14 1 0.000164454 -0.000039905 -0.000139840 15 1 -0.000311141 -0.000253165 0.000511888 16 1 -0.000221369 -0.000012842 0.000369509 17 16 -0.011266959 0.012268500 0.017411520 18 8 -0.000601965 -0.002930220 0.002192860 19 8 -0.021758511 -0.018584349 0.016269474 ------------------------------------------------------------------- Cartesian Forces: Max 0.022148438 RMS 0.007615172 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 = 0.000009390 at pt 28 Maximum DWI gradient std dev = 0.004709430 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 1.51568 # 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 0.521507 -0.401307 1.749251 2 6 0 0.213978 0.821893 1.047888 3 6 0 -1.103781 0.920824 0.375374 4 6 0 -1.612687 -0.366793 -0.168604 5 6 0 -0.621259 -1.493494 -0.048255 6 6 0 0.091765 -1.580470 1.219191 7 1 0 -1.363340 3.027630 0.589671 8 1 0 1.182092 -0.361950 2.615259 9 1 0 0.596506 1.750648 1.480027 10 6 0 -1.731403 2.091309 0.198943 11 6 0 -2.784840 -0.517051 -0.792458 12 1 0 -0.879677 -2.429951 -0.560135 13 1 0 0.369367 -2.548565 1.617016 14 1 0 -3.129867 -1.455876 -1.201982 15 1 0 -3.489888 0.291575 -0.934718 16 1 0 -2.662694 2.196721 -0.336226 17 16 0 1.323055 0.394449 -0.737143 18 8 0 2.704430 0.477458 -0.341591 19 8 0 0.513512 -0.901607 -1.077764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443157 0.000000 3 C 2.505421 1.482751 0.000000 4 C 2.869520 2.495902 1.487566 0.000000 5 C 2.393703 2.694469 2.498244 1.505612 0.000000 6 C 1.362375 2.411561 2.897901 2.510805 1.456842 7 H 4.081040 2.750122 2.133524 3.487013 4.625818 8 H 1.089904 2.189836 3.447871 3.944706 3.409806 9 H 2.170027 1.093462 2.190855 3.475928 3.787223 10 C 3.700297 2.473183 1.339803 2.488263 3.760896 11 C 4.172004 3.764645 2.501454 1.336306 2.487642 12 H 3.378162 3.788971 3.486129 2.224235 1.098067 13 H 2.156698 3.421701 3.968438 3.446318 2.206274 14 H 4.811905 4.629411 3.498826 2.134435 2.761452 15 H 4.875969 4.234452 2.793887 2.131728 3.493038 16 H 4.608482 3.475797 2.136468 2.775287 4.227064 17 S 2.730909 2.144550 2.721084 3.085662 2.796293 18 O 3.147856 2.872566 3.900395 4.402293 3.876971 19 O 2.870954 2.752919 2.836988 2.373461 1.642536 6 7 8 9 10 6 C 0.000000 7 H 4.873213 0.000000 8 H 2.150025 4.698029 0.000000 9 H 3.379223 2.502881 2.468751 0.000000 10 C 4.224548 1.079275 4.510600 2.678878 0.000000 11 C 3.667758 4.061490 5.231935 4.662633 2.982641 12 H 2.198026 5.598319 4.314006 4.880449 4.662985 13 H 1.082837 5.928884 2.537380 4.307388 5.287022 14 H 4.031937 5.141252 5.861826 5.600075 4.062120 15 H 4.579532 3.785759 5.903967 4.965734 2.759801 16 H 4.926818 1.798893 5.480916 3.757678 1.079268 17 S 3.040333 3.988833 3.439565 2.698702 3.617362 18 O 3.673843 4.890539 3.430026 3.063110 4.751138 19 O 2.432021 4.662811 3.791655 3.685599 3.953122 11 12 13 14 15 11 C 0.000000 12 H 2.709761 0.000000 13 H 4.458883 2.512801 0.000000 14 H 1.080809 2.534590 4.624431 0.000000 15 H 1.082223 3.789488 5.428775 1.804059 0.000000 16 H 2.754565 4.963404 5.960394 3.782758 2.161488 17 S 4.208170 3.586167 3.887534 4.844409 4.818095 18 O 5.596822 4.620239 4.294820 6.206213 6.225426 19 O 3.332927 2.131842 3.161501 3.687391 4.179875 16 17 18 19 16 H 0.000000 17 S 4.392620 0.000000 18 O 5.635771 1.439288 0.000000 19 O 4.498644 1.565613 2.691448 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5882796 0.9627225 0.8675708 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3831459047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000258 0.000002 0.000156 Rot= 1.000000 0.000025 0.000046 0.000021 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) = -0.103256086961E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-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=1.35D-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=5.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=4.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=4.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=1.04D-07 Max=7.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.88D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.68D-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 0.000838242 -0.003950483 0.001189904 2 6 0.013271339 -0.001205390 -0.021013299 3 6 -0.000084367 0.000673742 -0.000722995 4 6 -0.000260596 0.001183786 -0.001010703 5 6 0.021691202 0.011417668 -0.022555459 6 6 0.003514335 0.001860106 0.002019934 7 1 0.000116947 0.000085692 -0.000131032 8 1 -0.001568017 0.000531108 0.001111552 9 1 0.000566583 -0.000268000 -0.000738271 10 6 -0.000324846 0.000396254 0.001392872 11 6 -0.000497809 -0.001140609 0.001496880 12 1 0.000620278 0.000323335 -0.000476439 13 1 -0.001960420 -0.000120886 0.000646477 14 1 0.000200840 -0.000051579 -0.000155823 15 1 -0.000364758 -0.000306691 0.000597453 16 1 -0.000268764 -0.000029561 0.000479843 17 16 -0.012769797 0.014333133 0.019447218 18 8 -0.000875410 -0.003576246 0.002507438 19 8 -0.021844983 -0.020155380 0.015914450 ------------------------------------------------------------------- Cartesian Forces: Max 0.022555459 RMS 0.008045918 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 = 0.000010595 at pt 19 Maximum DWI gradient std dev = 0.004270907 at pt 25 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 = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 1.81881 # 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 0.522124 -0.404504 1.750160 2 6 0 0.225462 0.820764 1.029850 3 6 0 -1.103734 0.921382 0.374609 4 6 0 -1.612825 -0.365807 -0.169483 5 6 0 -0.603353 -1.484091 -0.066827 6 6 0 0.094555 -1.578797 1.220779 7 1 0 -1.361992 3.028524 0.588241 8 1 0 1.166132 -0.356344 2.627208 9 1 0 0.602810 1.748050 1.471822 10 6 0 -1.731630 2.091638 0.200258 11 6 0 -2.785255 -0.518086 -0.791073 12 1 0 -0.873901 -2.426917 -0.564719 13 1 0 0.349308 -2.550387 1.623884 14 1 0 -3.127721 -1.456513 -1.203580 15 1 0 -3.493803 0.288348 -0.928391 16 1 0 -2.665595 2.196337 -0.330821 17 16 0 1.318837 0.399218 -0.730808 18 8 0 2.703773 0.474998 -0.339933 19 8 0 0.500262 -0.914426 -1.068214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451942 0.000000 3 C 2.508690 1.485337 0.000000 4 C 2.871330 2.495126 1.487302 0.000000 5 C 2.394503 2.683653 2.496307 1.510011 0.000000 6 C 1.357211 2.410702 2.898757 2.513826 1.467642 7 H 4.084805 2.754857 2.133631 3.486911 4.622591 8 H 1.089164 2.195904 3.443701 3.942610 3.414778 9 H 2.171973 1.094344 2.190786 3.474379 3.777433 10 C 3.703016 2.476602 1.339459 2.487943 3.759014 11 C 4.172472 3.764665 2.501679 1.335723 2.493672 12 H 3.376048 3.781360 3.485149 2.224948 1.100006 13 H 2.156531 3.425329 3.965501 3.440716 2.214284 14 H 4.811722 4.627963 3.498799 2.133988 2.768647 15 H 4.876715 4.236876 2.794812 2.131183 3.498362 16 H 4.610467 3.478770 2.136013 2.774696 4.227066 17 S 2.726888 2.114967 2.713568 3.081395 2.771739 18 O 3.146681 2.852698 3.899607 4.401025 3.853530 19 O 2.864215 2.736471 2.832796 2.360897 1.595387 6 7 8 9 10 6 C 0.000000 7 H 4.873299 0.000000 8 H 2.149584 4.691069 0.000000 9 H 3.374796 2.506148 2.465912 0.000000 10 C 4.224750 1.079314 4.503302 2.680399 0.000000 11 C 3.669600 4.062835 5.227262 4.662086 2.983877 12 H 2.201185 5.597266 4.317106 4.874271 4.662427 13 H 1.082304 5.926665 2.547093 4.308590 5.282558 14 H 4.034295 5.142371 5.858539 5.598558 4.063152 15 H 4.580555 3.788583 5.896856 4.967292 2.762419 16 H 4.927223 1.799052 5.472499 3.759382 1.079489 17 S 3.036461 3.979948 3.445353 2.680228 3.610612 18 O 3.669047 4.890036 3.443747 3.052403 4.751645 19 O 2.417741 4.664621 3.796179 3.681178 3.953073 11 12 13 14 15 11 C 0.000000 12 H 2.710747 0.000000 13 H 4.448343 2.510273 0.000000 14 H 1.080782 2.535652 4.613117 0.000000 15 H 1.082235 3.790621 5.416829 1.803964 0.000000 16 H 2.755766 4.963805 5.953311 3.783991 2.164127 17 S 4.205788 3.580883 3.896759 4.841398 4.817971 18 O 5.596353 4.612091 4.307324 6.203462 6.228248 19 O 3.320921 2.104628 3.153815 3.670755 4.173581 16 17 18 19 16 H 0.000000 17 S 4.389229 0.000000 18 O 5.638546 1.441032 0.000000 19 O 4.499250 1.584162 2.704875 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5923995 0.9659613 0.8687112 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6272473412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000290 0.000003 0.000169 Rot= 1.000000 0.000033 0.000045 0.000025 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) = -0.151043130335E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.04D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=3.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=5.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=9.58D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.92D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-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 0.000794502 -0.003041826 0.001098791 2 6 0.013850509 -0.001635752 -0.021387218 3 6 0.000224842 0.000638963 -0.001122187 4 6 -0.000012649 0.001143217 -0.001070917 5 6 0.020093203 0.010420368 -0.020570108 6 6 0.002856715 0.001599943 0.001429135 7 1 0.000150198 0.000093261 -0.000154915 8 1 -0.001698064 0.000594522 0.001128568 9 1 0.000692686 -0.000264558 -0.000904293 10 6 -0.000206016 0.000388658 0.001733145 11 6 -0.000514972 -0.001308138 0.001777164 12 1 0.000520604 0.000302257 -0.000400461 13 1 -0.002071776 -0.000074668 0.000629741 14 1 0.000230236 -0.000065635 -0.000157892 15 1 -0.000402807 -0.000353912 0.000667307 16 1 -0.000311164 -0.000048794 0.000601460 17 16 -0.013729958 0.015716057 0.020387061 18 8 -0.001267010 -0.004217010 0.002695792 19 8 -0.019199077 -0.019886956 0.013619829 ------------------------------------------------------------------- Cartesian Forces: Max 0.021387218 RMS 0.007795129 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= -0.0014237878 Current lowest Hessian eigenvalue = 0.0001626382 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010717 at pt 19 Maximum DWI gradient std dev = 0.004575744 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 = 0.30307 NET REACTION COORDINATE UP TO THIS POINT = 2.12188 # 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 0.522683 -0.406990 1.750947 2 6 0 0.238075 0.819171 1.010527 3 6 0 -1.103320 0.921945 0.373380 4 6 0 -1.612706 -0.364815 -0.170480 5 6 0 -0.586412 -1.475374 -0.084175 6 6 0 0.096805 -1.577243 1.221919 7 1 0 -1.360146 3.029555 0.586499 8 1 0 1.148001 -0.349722 2.639899 9 1 0 0.610919 1.745357 1.461254 10 6 0 -1.731739 2.091963 0.202008 11 6 0 -2.785706 -0.519356 -0.789318 12 1 0 -0.869020 -2.424070 -0.568631 13 1 0 0.327148 -2.551818 1.631034 14 1 0 -3.125140 -1.457371 -1.205225 15 1 0 -3.498354 0.284396 -0.920905 16 1 0 -2.669200 2.195712 -0.323616 17 16 0 1.314036 0.404749 -0.723817 18 8 0 2.702761 0.471891 -0.338042 19 8 0 0.488568 -0.927538 -1.060020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460375 0.000000 3 C 2.511502 1.488576 0.000000 4 C 2.872898 2.494391 1.486947 0.000000 5 C 2.395665 2.672655 2.494732 1.514618 0.000000 6 C 1.353046 2.409864 2.899355 2.516184 1.477514 7 H 4.087887 2.760418 2.133869 3.486911 4.619832 8 H 1.088365 2.202074 3.438414 3.939538 3.419921 9 H 2.173546 1.095440 2.190911 3.472735 3.767633 10 C 3.704915 2.480699 1.339112 2.487705 3.757601 11 C 4.172650 3.764883 2.501927 1.335205 2.499618 12 H 3.374298 3.773329 3.483978 2.225337 1.102084 13 H 2.157058 3.428780 3.961687 3.433870 2.221546 14 H 4.811326 4.626382 3.498700 2.133502 2.775286 15 H 4.877042 4.239965 2.796038 2.130793 3.503756 16 H 4.611505 3.482391 2.135478 2.774154 4.227553 17 S 2.722061 2.082639 2.704615 3.076399 2.748765 18 O 3.144685 2.830886 3.898066 4.399023 3.830789 19 O 2.858963 2.720460 2.830076 2.350169 1.551767 6 7 8 9 10 6 C 0.000000 7 H 4.873299 0.000000 8 H 2.149997 4.682602 0.000000 9 H 3.370647 2.509872 2.463131 0.000000 10 C 4.224555 1.079348 4.494223 2.682141 0.000000 11 C 3.670568 4.064463 5.221337 4.661659 2.985392 12 H 2.203634 5.596208 4.320411 4.867727 4.661837 13 H 1.081772 5.923659 2.557506 4.309880 5.276915 14 H 4.035632 5.143732 5.854195 5.596938 4.064437 15 H 4.580672 3.792109 5.888127 4.969427 2.765712 16 H 4.926931 1.799228 5.461929 3.761351 1.079758 17 S 3.032463 3.969607 3.451287 2.658220 3.602858 18 O 3.663800 4.889134 3.458389 3.038911 4.751955 19 O 2.404754 4.667692 3.802384 3.676433 3.954727 11 12 13 14 15 11 C 0.000000 12 H 2.711148 0.000000 13 H 4.436087 2.507122 0.000000 14 H 1.080771 2.535712 4.600051 0.000000 15 H 1.082219 3.791211 5.402866 1.803851 0.000000 16 H 2.757181 4.964178 5.944560 3.785516 2.167343 17 S 4.203111 3.576595 3.906476 4.837926 4.817927 18 O 5.595488 4.604061 4.320140 6.199878 6.231268 19 O 3.310705 2.079451 3.147398 3.655229 4.169374 16 17 18 19 16 H 0.000000 17 S 4.385644 0.000000 18 O 5.641784 1.442875 0.000000 19 O 4.502053 1.602940 2.717039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5965358 0.9693506 0.8698380 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8724867868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000330 0.000002 0.000189 Rot= 1.000000 0.000044 0.000042 0.000030 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) = -0.195077389724E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-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=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.43D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.15D-05 Max=4.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=8.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.97D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.72D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-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 0.000591564 -0.001926282 0.000758442 2 6 0.013542310 -0.001968062 -0.020439921 3 6 0.000708354 0.000580408 -0.001576892 4 6 0.000310818 0.001028416 -0.001100926 5 6 0.016261656 0.008184125 -0.016538459 6 6 0.001893440 0.001346124 0.000862016 7 1 0.000184276 0.000091940 -0.000166174 8 1 -0.001725661 0.000627652 0.001034547 9 1 0.000791203 -0.000239266 -0.001029961 10 6 -0.000032045 0.000332394 0.002088033 11 6 -0.000496556 -0.001456663 0.002039375 12 1 0.000368408 0.000237375 -0.000288994 13 1 -0.002032480 0.000003940 0.000580723 14 1 0.000244771 -0.000082001 -0.000138510 15 1 -0.000416685 -0.000388069 0.000708812 16 1 -0.000342139 -0.000067504 0.000726961 17 16 -0.013998566 0.016384732 0.020049519 18 8 -0.001736362 -0.004832262 0.002773441 19 8 -0.014116307 -0.017856996 0.009657971 ------------------------------------------------------------------- Cartesian Forces: Max 0.020439921 RMS 0.006960928 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 = 0.000009798 at pt 29 Maximum DWI gradient std dev = 0.005445927 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 = 0.30290 NET REACTION COORDINATE UP TO THIS POINT = 2.42478 # 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 0.523036 -0.408648 1.751379 2 6 0 0.252118 0.817042 0.989457 3 6 0 -1.102238 0.922537 0.371421 4 6 0 -1.612193 -0.363819 -0.171672 5 6 0 -0.571432 -1.467993 -0.099537 6 6 0 0.098263 -1.575680 1.222709 7 1 0 -1.357520 3.030709 0.584441 8 1 0 1.127194 -0.341720 2.653174 9 1 0 0.621407 1.742598 1.447625 10 6 0 -1.731648 2.092255 0.204463 11 6 0 -2.786206 -0.520996 -0.786981 12 1 0 -0.865420 -2.421776 -0.571650 13 1 0 0.302598 -2.552542 1.638839 14 1 0 -3.122056 -1.458617 -1.206724 15 1 0 -3.503722 0.279445 -0.911808 16 1 0 -2.673813 2.194764 -0.313576 17 16 0 1.308420 0.411399 -0.715998 18 8 0 2.701181 0.467740 -0.335779 19 8 0 0.479588 -0.940779 -1.053989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468414 0.000000 3 C 2.513534 1.492440 0.000000 4 C 2.873906 2.493653 1.486511 0.000000 5 C 2.397073 2.661865 2.493630 1.519075 0.000000 6 C 1.349772 2.408982 2.899480 2.517651 1.486076 7 H 4.089916 2.766821 2.134229 3.487031 4.617801 8 H 1.087530 2.208266 3.431488 3.935033 3.425089 9 H 2.174811 1.096789 2.191270 3.471034 3.758253 10 C 3.705545 2.485500 1.338757 2.487578 3.756845 11 C 4.172166 3.765301 2.502285 1.334772 2.504916 12 H 3.372974 3.765088 3.482800 2.225497 1.104093 13 H 2.158133 3.431959 3.956778 3.425621 2.227582 14 H 4.810353 4.624595 3.498586 2.132980 2.780582 15 H 4.876558 4.243838 2.797744 2.130604 3.508797 16 H 4.611034 3.486701 2.134860 2.773719 4.228665 17 S 2.716111 2.046680 2.693513 3.070380 2.728733 18 O 3.141434 2.806452 3.895250 4.395864 3.809576 19 O 2.855720 2.705059 2.829472 2.342416 1.514455 6 7 8 9 10 6 C 0.000000 7 H 4.872937 0.000000 8 H 2.151182 4.671910 0.000000 9 H 3.366783 2.514055 2.460396 0.000000 10 C 4.223641 1.079375 4.482566 2.684134 0.000000 11 C 3.670337 4.066516 5.213588 4.661453 2.987330 12 H 2.205514 5.595382 4.323960 4.861083 4.661457 13 H 1.081285 5.919497 2.568379 4.311198 5.269699 14 H 4.035629 5.145474 5.848281 5.595253 4.066126 15 H 4.579515 3.796630 5.877102 4.972367 2.769944 16 H 4.925528 1.799407 5.448211 3.763609 1.080068 17 S 3.028456 3.957166 3.457073 2.631605 3.593680 18 O 3.657818 4.887604 3.473687 3.021797 4.751935 19 O 2.394131 4.672487 3.810685 3.671334 3.958858 11 12 13 14 15 11 C 0.000000 12 H 2.710857 0.000000 13 H 4.421819 2.503523 0.000000 14 H 1.080792 2.534442 4.584992 0.000000 15 H 1.082182 3.791166 5.386467 1.803747 0.000000 16 H 2.759003 4.964809 5.933621 3.787589 2.171423 17 S 4.200043 3.573975 3.916872 4.833931 4.817932 18 O 5.593979 4.596257 4.332946 6.195118 6.234428 19 O 3.303470 2.057924 3.143315 3.641884 4.168443 16 17 18 19 16 H 0.000000 17 S 4.381839 0.000000 18 O 5.645677 1.444827 0.000000 19 O 4.508190 1.621599 2.726761 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6006626 0.9729518 0.8709597 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1128170123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000379 -0.000001 0.000223 Rot= 1.000000 0.000058 0.000034 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) = -0.232423111818E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-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=9.48D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=5.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.88D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=3.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.98D-07 Max=7.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.24D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=8.19D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.55D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-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 0.000240016 -0.000790697 0.000210157 2 6 0.012232219 -0.002057729 -0.018126155 3 6 0.001302154 0.000506731 -0.002040706 4 6 0.000655138 0.000833019 -0.001103231 5 6 0.011071578 0.005183457 -0.011405007 6 6 0.000724779 0.001140153 0.000497677 7 1 0.000215126 0.000078746 -0.000156297 8 1 -0.001624801 0.000621798 0.000825637 9 1 0.000826779 -0.000190440 -0.001065350 10 6 0.000186494 0.000225075 0.002435050 11 6 -0.000452341 -0.001561731 0.002262333 12 1 0.000194245 0.000140183 -0.000161840 13 1 -0.001828475 0.000105453 0.000517531 14 1 0.000234389 -0.000100059 -0.000088245 15 1 -0.000396590 -0.000400228 0.000705857 16 1 -0.000351248 -0.000081629 0.000841613 17 16 -0.013382847 0.016268602 0.018180996 18 8 -0.002202338 -0.005384624 0.002761195 19 8 -0.007644277 -0.014536081 0.004908784 ------------------------------------------------------------------- Cartesian Forces: Max 0.018180996 RMS 0.005785132 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 = 0.000007796 at pt 33 Maximum DWI gradient std dev = 0.006710610 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 = 0.30252 NET REACTION COORDINATE UP TO THIS POINT = 2.72729 # 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 0.522921 -0.409243 1.751098 2 6 0 0.267374 0.814493 0.966908 3 6 0 -1.100078 0.923170 0.368353 4 6 0 -1.611080 -0.362888 -0.173179 5 6 0 -0.559649 -1.462811 -0.111965 6 6 0 0.098420 -1.573966 1.223351 7 1 0 -1.353749 3.031890 0.582287 8 1 0 1.103966 -0.332105 2.666166 9 1 0 0.634399 1.739981 1.430877 10 6 0 -1.731216 2.092454 0.208012 11 6 0 -2.786766 -0.523169 -0.783765 12 1 0 -0.863507 -2.420533 -0.573516 13 1 0 0.276159 -2.552036 1.647758 14 1 0 -3.118603 -1.460506 -1.207495 15 1 0 -3.509910 0.273294 -0.900821 16 1 0 -2.679693 2.193445 -0.299402 17 16 0 1.301893 0.419510 -0.707518 18 8 0 2.698772 0.461983 -0.332970 19 8 0 0.474864 -0.953777 -1.051032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475733 0.000000 3 C 2.514246 1.496664 0.000000 4 C 2.873839 2.492913 1.486043 0.000000 5 C 2.398534 2.652177 2.493125 1.522854 0.000000 6 C 1.347330 2.408121 2.898812 2.517816 1.492809 7 H 4.090159 2.773594 2.134670 3.487329 4.616808 8 H 1.086698 2.214058 3.422495 3.928651 3.429886 9 H 2.175806 1.098409 2.191928 3.469471 3.750198 10 C 3.704151 2.490677 1.338383 2.487658 3.756975 11 C 4.170436 3.765895 2.502836 1.334445 2.508843 12 H 3.372136 3.757285 3.481872 2.225542 1.105709 13 H 2.159429 3.434699 3.950692 3.416117 2.231953 14 H 4.808235 4.622606 3.498521 2.132417 2.783602 15 H 4.874655 4.248433 2.800077 2.130668 3.512890 16 H 4.608174 3.491454 2.134169 2.773573 4.230594 17 S 2.708952 2.007471 2.679671 3.063181 2.713513 18 O 3.136351 2.779504 3.890477 4.390987 3.790907 19 O 2.854954 2.691080 2.831611 2.339003 1.487003 6 7 8 9 10 6 C 0.000000 7 H 4.871721 0.000000 8 H 2.152918 4.658259 0.000000 9 H 3.363419 2.518306 2.457635 0.000000 10 C 4.221507 1.079400 4.467579 2.686219 0.000000 11 C 3.668377 4.069163 5.203492 4.661637 2.989865 12 H 2.206969 5.595099 4.327588 4.855017 4.661626 13 H 1.080895 5.913718 2.578859 4.312399 5.260581 14 H 4.033748 5.147781 5.840259 5.593670 4.068418 15 H 4.576519 3.802432 5.863255 4.976272 2.775357 16 H 4.922406 1.799581 5.430384 3.765993 1.080405 17 S 3.024987 3.942152 3.462057 2.600369 3.582832 18 O 3.650897 4.885186 3.488380 3.001011 4.751409 19 O 2.387292 4.679433 3.820969 3.666286 3.966295 11 12 13 14 15 11 C 0.000000 12 H 2.709819 0.000000 13 H 4.405692 2.500039 0.000000 14 H 1.080862 2.531608 4.568186 0.000000 15 H 1.082125 3.790420 5.367688 1.803672 0.000000 16 H 2.761534 4.966131 5.920143 3.790598 2.176682 17 S 4.196617 3.573900 3.928046 4.829619 4.817903 18 O 5.591500 4.588746 4.344726 6.188910 6.237450 19 O 3.300770 2.042212 3.142831 3.632390 4.172132 16 17 18 19 16 H 0.000000 17 S 4.377948 0.000000 18 O 5.650395 1.446845 0.000000 19 O 4.518980 1.639481 2.732354 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6046027 0.9767673 0.8720799 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3358780608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000423 -0.000005 0.000279 Rot= 1.000000 0.000075 0.000017 0.000037 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) = -0.262041188176E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-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=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=3.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.02D-05 Max=4.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.31D-05 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.50D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=6.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.12D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.39D-08 Max=9.58D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000204870 0.000169717 -0.000401585 2 6 0.009893488 -0.001749757 -0.014492309 3 6 0.001823599 0.000422519 -0.002418600 4 6 0.000969692 0.000556869 -0.001112767 5 6 0.006262098 0.002378762 -0.006771889 6 6 -0.000481815 0.001005450 0.000397695 7 1 0.000233467 0.000052358 -0.000114307 8 1 -0.001379791 0.000567285 0.000534188 9 1 0.000757721 -0.000119631 -0.000956483 10 6 0.000409352 0.000088415 0.002721499 11 6 -0.000390358 -0.001594974 0.002418388 12 1 0.000059318 0.000045146 -0.000060321 13 1 -0.001485481 0.000202414 0.000452291 14 1 0.000190271 -0.000118410 -0.000001925 15 1 -0.000337142 -0.000381163 0.000648966 16 1 -0.000323585 -0.000084442 0.000915895 17 16 -0.011731453 0.015220430 0.014599632 18 8 -0.002538339 -0.005807337 0.002666604 19 8 -0.001726171 -0.010853651 0.000975026 ------------------------------------------------------------------- Cartesian Forces: Max 0.015220430 RMS 0.004571036 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 = 0.000005161 at pt 33 Maximum DWI gradient std dev = 0.007473836 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 = 0.30206 NET REACTION COORDINATE UP TO THIS POINT = 3.02935 # 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 0.521969 -0.408534 1.749773 2 6 0 0.282543 0.812102 0.944629 3 6 0 -1.096575 0.923823 0.363843 4 6 0 -1.609092 -0.362187 -0.175234 5 6 0 -0.551312 -1.460200 -0.121360 6 6 0 0.096606 -1.571928 1.224119 7 1 0 -1.348607 3.032835 0.580848 8 1 0 1.080052 -0.321203 2.677217 9 1 0 0.648626 1.738010 1.412767 10 6 0 -1.730303 2.092501 0.213086 11 6 0 -2.787383 -0.526026 -0.779336 12 1 0 -0.862917 -2.420604 -0.574491 13 1 0 0.249332 -2.549752 1.658029 14 1 0 -3.115354 -1.463368 -1.206350 15 1 0 -3.516525 0.266031 -0.888048 16 1 0 -2.686735 2.191926 -0.280207 17 16 0 1.294735 0.429136 -0.699280 18 8 0 2.695329 0.453965 -0.329465 19 8 0 0.475309 -0.966162 -1.051162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481734 0.000000 3 C 2.513098 1.500586 0.000000 4 C 2.872146 2.492254 1.485632 0.000000 5 C 2.399807 2.644807 2.493251 1.525593 0.000000 6 C 1.345634 2.407548 2.896986 2.516161 1.497529 7 H 4.087598 2.779324 2.135074 3.487935 4.616941 8 H 1.085926 2.218617 3.411670 3.920415 3.433759 9 H 2.176527 1.100217 2.192914 3.468410 3.744589 10 C 3.699907 2.495220 1.337964 2.488168 3.758133 11 C 4.166774 3.766575 2.503548 1.334223 2.511101 12 H 3.371726 3.751025 3.481417 2.225593 1.106707 13 H 2.160454 3.436875 3.943616 3.405882 2.234811 14 H 4.804317 4.620625 3.498522 2.131813 2.784156 15 H 4.870583 4.253212 2.802870 2.130977 3.515704 16 H 4.602064 3.495818 2.133423 2.774136 4.233591 17 S 2.701244 1.968154 2.663327 3.055001 2.703973 18 O 3.128998 2.751929 3.883295 4.383826 3.774654 19 O 2.856285 2.680030 2.836389 2.340248 1.470564 6 7 8 9 10 6 C 0.000000 7 H 4.868909 0.000000 8 H 2.154756 4.641413 0.000000 9 H 3.360953 2.521428 2.454653 0.000000 10 C 4.217561 1.079429 4.449270 2.687788 0.000000 11 C 3.664032 4.072550 5.191027 4.662332 2.993160 12 H 2.208151 5.595597 4.330845 4.850570 4.662699 13 H 1.080622 5.905845 2.587523 4.313293 5.249508 14 H 4.029349 5.150856 5.829929 5.592508 4.071532 15 H 4.571002 3.809557 5.846749 4.980859 2.781920 16 H 4.916968 1.799757 5.408405 3.767868 1.080733 17 S 3.023116 3.924950 3.465519 2.567362 3.570722 18 O 3.642970 4.881871 3.500020 2.978781 4.750303 19 O 2.384800 4.688507 3.831775 3.662448 3.977243 11 12 13 14 15 11 C 0.000000 12 H 2.708313 0.000000 13 H 4.388377 2.497583 0.000000 14 H 1.080979 2.527651 4.550386 0.000000 15 H 1.082045 3.789191 5.347226 1.803629 0.000000 16 H 2.765235 4.968737 5.904300 3.795080 2.183368 17 S 4.193141 3.576598 3.939993 4.825721 4.817724 18 O 5.587745 4.580862 4.353774 6.181354 6.239749 19 O 3.303448 2.033093 3.146195 3.628245 4.180867 16 17 18 19 16 H 0.000000 17 S 4.374375 0.000000 18 O 5.655930 1.448807 0.000000 19 O 4.535020 1.655939 2.732416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6080330 0.9807112 0.8732218 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5323586921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000442 -0.000007 0.000363 Rot= 1.000000 0.000084 -0.000010 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) = -0.284540183594E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-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=9.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=5.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.22D-05 Max=4.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.27D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.52D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.73D-08 Max=4.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000639691 0.000787160 -0.000822273 2 6 0.006849451 -0.001022842 -0.010018686 3 6 0.001983764 0.000336366 -0.002549509 4 6 0.001209956 0.000258988 -0.001189479 5 6 0.003329216 0.000643671 -0.003891527 6 6 -0.001446800 0.000953735 0.000429783 7 1 0.000224650 0.000017026 -0.000032069 8 1 -0.001026632 0.000461970 0.000252897 9 1 0.000571547 -0.000040272 -0.000699871 10 6 0.000541058 -0.000018682 0.002859318 11 6 -0.000312560 -0.001551225 0.002480168 12 1 0.000018034 -0.000013019 -0.000026162 13 1 -0.001097652 0.000257007 0.000378253 14 1 0.000116324 -0.000134925 0.000107505 15 1 -0.000249778 -0.000330729 0.000553946 16 1 -0.000249805 -0.000066968 0.000906404 17 16 -0.009153750 0.013161543 0.009665100 18 8 -0.002621812 -0.006014122 0.002457490 19 8 0.001954479 -0.007684684 -0.000861288 ------------------------------------------------------------------- Cartesian Forces: Max 0.013161543 RMS 0.003450516 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 = 0.000003183 at pt 33 Maximum DWI gradient std dev = 0.007824058 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 = 0.30197 NET REACTION COORDINATE UP TO THIS POINT = 3.33132 # 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 0.519755 -0.406433 1.747458 2 6 0 0.295654 0.810885 0.925207 3 6 0 -1.092003 0.924478 0.357840 4 6 0 -1.605880 -0.361855 -0.178338 5 6 0 -0.544863 -1.459496 -0.129105 6 6 0 0.092320 -1.569278 1.225153 7 1 0 -1.342354 3.033139 0.581924 8 1 0 1.057699 -0.309965 2.685090 9 1 0 0.661419 1.737364 1.396606 10 6 0 -1.728969 2.092454 0.220115 11 6 0 -2.788058 -0.529781 -0.773271 12 1 0 -0.861967 -2.421682 -0.575817 13 1 0 0.223124 -2.545457 1.669365 14 1 0 -3.113239 -1.467651 -1.201611 15 1 0 -3.523049 0.257861 -0.873452 16 1 0 -2.694335 2.190869 -0.256238 17 16 0 1.287559 0.440010 -0.692775 18 8 0 2.690784 0.442849 -0.325202 19 8 0 0.480622 -0.977887 -1.052982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485994 0.000000 3 C 2.510005 1.503462 0.000000 4 C 2.868623 2.491779 1.485331 0.000000 5 C 2.400800 2.640581 2.493954 1.527414 0.000000 6 C 1.344512 2.407589 2.893729 2.512277 1.500689 7 H 4.081247 2.781965 2.135262 3.489044 4.617935 8 H 1.085285 2.221307 3.400170 3.911082 3.436469 9 H 2.176932 1.101983 2.194153 3.468114 3.742035 10 C 3.692421 2.497734 1.337484 2.489488 3.760373 11 C 4.160639 3.767160 2.504174 1.334050 2.512219 12 H 3.371645 3.747352 3.481583 2.225822 1.107208 13 H 2.160905 3.438613 3.935747 3.395199 2.236875 14 H 4.798108 4.619051 3.498509 2.131198 2.783324 15 H 4.863611 4.257170 2.805431 2.131377 3.517521 16 H 4.592510 3.498600 2.132676 2.776186 4.238108 17 S 2.694574 1.933725 2.645906 3.046248 2.698818 18 O 3.119385 2.726834 3.874015 4.373836 3.758561 19 O 2.858418 2.673416 2.842985 2.344779 1.461888 6 7 8 9 10 6 C 0.000000 7 H 4.863566 0.000000 8 H 2.156210 4.621678 0.000000 9 H 3.359636 2.521477 2.451283 0.000000 10 C 4.211351 1.079475 4.428684 2.687783 0.000000 11 C 3.656615 4.076888 5.176720 4.663390 2.997432 12 H 2.209241 5.596982 4.333357 4.848590 4.665043 13 H 1.080444 5.895251 2.593383 4.313822 5.236526 14 H 4.021830 5.155011 5.817509 5.592039 4.075764 15 H 4.562178 3.817816 5.828284 4.985164 2.789326 16 H 4.909040 1.799941 5.383618 3.768109 1.080985 17 S 3.023952 3.907125 3.467748 2.537852 3.558565 18 O 3.633768 4.878389 3.506502 2.959513 4.748977 19 O 2.385460 4.699414 3.840875 3.661388 3.991248 11 12 13 14 15 11 C 0.000000 12 H 2.707048 0.000000 13 H 4.369970 2.496715 0.000000 14 H 1.081118 2.523890 4.531610 0.000000 15 H 1.081955 3.788126 5.325253 1.803614 0.000000 16 H 2.770929 4.973463 5.886621 3.801839 2.191858 17 S 4.190183 3.580981 3.952941 4.823392 4.817445 18 O 5.582516 4.570600 4.358625 6.172908 6.240714 19 O 3.311089 2.028491 3.151945 3.630124 4.193887 16 17 18 19 16 H 0.000000 17 S 4.371677 0.000000 18 O 5.662141 1.450571 0.000000 19 O 4.555894 1.670727 2.726347 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6106278 0.9846463 0.8744274 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7043114846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000438 -0.000002 0.000485 Rot= 1.000000 0.000074 -0.000045 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) = -0.300959817620E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-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=1.29D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.29D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.39D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=3.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.58D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=8.31D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000964562 0.001027387 -0.000852617 2 6 0.003817109 -0.000146540 -0.005700064 3 6 0.001613473 0.000280732 -0.002290963 4 6 0.001316142 0.000051088 -0.001336292 5 6 0.002105040 -0.000002298 -0.002520577 6 6 -0.001911348 0.000948158 0.000393284 7 1 0.000176313 -0.000016582 0.000084581 8 1 -0.000664559 0.000323365 0.000072652 9 1 0.000326117 0.000023357 -0.000390247 10 6 0.000461188 -0.000042175 0.002768733 11 6 -0.000232854 -0.001455191 0.002420438 12 1 0.000053906 -0.000028870 -0.000050917 13 1 -0.000761935 0.000259598 0.000278574 14 1 0.000036338 -0.000145615 0.000205615 15 1 -0.000161969 -0.000266055 0.000454945 16 1 -0.000144556 -0.000026524 0.000780332 17 16 -0.006114432 0.010273693 0.004560722 18 8 -0.002409569 -0.005917022 0.002066652 19 8 0.003460159 -0.005140507 -0.000944852 ------------------------------------------------------------------- Cartesian Forces: Max 0.010273693 RMS 0.002454294 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 = 0.000002015 at pt 33 Maximum DWI gradient std dev = 0.009023643 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 = 0.30170 NET REACTION COORDINATE UP TO THIS POINT = 3.63302 # 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 0.515861 -0.403013 1.744836 2 6 0 0.304806 0.811749 0.910912 3 6 0 -1.087465 0.925225 0.350954 4 6 0 -1.601236 -0.361800 -0.183138 5 6 0 -0.538481 -1.459492 -0.136635 6 6 0 0.085678 -1.565705 1.226239 7 1 0 -1.336436 3.032382 0.588398 8 1 0 1.038326 -0.299759 2.689953 9 1 0 0.669956 1.738567 1.385332 10 6 0 -1.727854 2.092549 0.229309 11 6 0 -2.788874 -0.534720 -0.765208 12 1 0 -0.858570 -2.422967 -0.579068 13 1 0 0.198056 -2.539399 1.680521 14 1 0 -3.113105 -1.473842 -1.191833 15 1 0 -3.529285 0.248809 -0.856588 16 1 0 -2.701460 2.191444 -0.230054 17 16 0 1.281287 0.451335 -0.689481 18 8 0 2.685400 0.427869 -0.320448 19 8 0 0.490189 -0.988457 -1.054803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488496 0.000000 3 C 2.505550 1.504941 0.000000 4 C 2.863719 2.491418 1.485143 0.000000 5 C 2.401607 2.639512 2.495196 1.528575 0.000000 6 C 1.343821 2.408265 2.889139 2.506275 1.502758 7 H 4.070662 2.780089 2.135059 3.490825 4.619452 8 H 1.084839 2.222271 3.389763 3.902024 3.438153 9 H 2.177006 1.103359 2.195448 3.468423 3.742230 10 C 3.682242 2.497346 1.336989 2.491982 3.763711 11 C 4.151981 3.767388 2.504406 1.333863 2.512883 12 H 3.371914 3.746581 3.482488 2.226369 1.107469 13 H 2.160852 3.440042 3.927332 3.384171 2.238468 14 H 4.789582 4.618179 3.498418 2.130692 2.782506 15 H 4.853399 4.259250 2.806810 2.131608 3.518741 16 H 4.580671 3.498999 2.132102 2.780602 4.244590 17 S 2.691037 1.909102 2.630221 3.037517 2.696007 18 O 3.108482 2.707552 3.864279 4.360927 3.740231 19 O 2.860312 2.671918 2.850846 2.350863 1.457075 6 7 8 9 10 6 C 0.000000 7 H 4.855065 0.000000 8 H 2.156992 4.599912 0.000000 9 H 3.359302 2.516876 2.447960 0.000000 10 C 4.203046 1.079555 4.407908 2.685365 0.000000 11 C 3.645798 4.082407 5.161473 4.664351 3.002894 12 H 2.210347 5.599300 4.335057 4.849085 4.668941 13 H 1.080315 5.881508 2.596342 4.314026 5.222077 14 H 4.010951 5.160603 5.803543 5.592218 4.081386 15 H 4.549571 3.826859 5.808782 4.987906 2.797088 16 H 4.899500 1.800092 5.358967 3.765768 1.081066 17 S 3.027856 3.891947 3.470409 2.517050 3.548618 18 O 3.622862 4.876951 3.507821 2.947818 4.748705 19 O 2.387467 4.712092 3.846811 3.663774 4.007650 11 12 13 14 15 11 C 0.000000 12 H 2.706695 0.000000 13 H 4.349952 2.497150 0.000000 14 H 1.081242 2.521755 4.511055 0.000000 15 H 1.081886 3.787892 5.301330 1.803641 0.000000 16 H 2.779569 4.981048 5.868421 3.811665 2.202651 17 S 4.188586 3.585078 3.966709 4.823831 4.817732 18 O 5.576026 4.555642 4.358375 6.164290 6.240338 19 O 3.322950 2.025658 3.157968 3.638420 4.210260 16 17 18 19 16 H 0.000000 17 S 4.370506 0.000000 18 O 5.668917 1.451988 0.000000 19 O 4.580240 1.682943 2.713708 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6121798 0.9882187 0.8756275 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8491317098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000432 0.000005 0.000633 Rot= 1.000000 0.000041 -0.000080 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) = -0.312582129752E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=1.29D-02 Max=9.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=7.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.52D-05 Max=5.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.36D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=7.85D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001127239 0.000994690 -0.000563665 2 6 0.001607983 0.000447924 -0.002674223 3 6 0.000898588 0.000298274 -0.001699456 4 6 0.001195809 0.000006065 -0.001423688 5 6 0.001621383 -0.000010805 -0.001822820 6 6 -0.001811504 0.000916516 0.000233597 7 1 0.000092471 -0.000036166 0.000198530 8 1 -0.000398579 0.000196811 0.000013071 9 1 0.000127206 0.000051885 -0.000166681 10 6 0.000137228 -0.000004051 0.002447169 11 6 -0.000178386 -0.001325322 0.002214954 12 1 0.000099807 -0.000016083 -0.000084062 13 1 -0.000504732 0.000222140 0.000165622 14 1 -0.000014504 -0.000143156 0.000253031 15 1 -0.000100650 -0.000212601 0.000373009 16 1 -0.000061017 0.000017611 0.000559058 17 16 -0.003321316 0.007092915 0.000938870 18 8 -0.001932983 -0.005438971 0.001489859 19 8 0.003670435 -0.003057676 -0.000452175 ------------------------------------------------------------------- Cartesian Forces: Max 0.007092915 RMS 0.001699388 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 = 0.000000949 at pt 33 Maximum DWI gradient std dev = 0.009971525 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 = 0.30115 NET REACTION COORDINATE UP TO THIS POINT = 3.93417 # 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 0.510185 -0.398543 1.742840 2 6 0 0.309512 0.814588 0.901760 3 6 0 -1.084431 0.926371 0.344405 4 6 0 -1.595708 -0.361577 -0.189628 5 6 0 -0.531503 -1.458912 -0.144385 6 6 0 0.077930 -1.561190 1.226863 7 1 0 -1.333718 3.030542 0.602114 8 1 0 1.021363 -0.291193 2.693366 9 1 0 0.673628 1.741454 1.378711 10 6 0 -1.728321 2.092982 0.240174 11 6 0 -2.790023 -0.540908 -0.755395 12 1 0 -0.852092 -2.423372 -0.584770 13 1 0 0.175571 -2.532400 1.689510 14 1 0 -3.114694 -1.481998 -1.177540 15 1 0 -3.535720 0.238597 -0.837424 16 1 0 -2.707655 2.194037 -0.206109 17 16 0 1.276949 0.461646 -0.689426 18 8 0 2.680144 0.409405 -0.316015 19 8 0 0.502781 -0.996648 -1.055855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489756 0.000000 3 C 2.500763 1.505396 0.000000 4 C 2.858423 2.490854 1.485061 0.000000 5 C 2.402314 2.640175 2.496841 1.529288 0.000000 6 C 1.343438 2.409076 2.884055 2.499316 1.504058 7 H 4.057076 2.774967 2.134501 3.493132 4.621256 8 H 1.084586 2.222462 3.381486 3.894312 3.439155 9 H 2.176900 1.104149 2.196571 3.468763 3.743595 10 C 3.671051 2.494945 1.336578 2.495431 3.767786 11 C 4.141597 3.767048 2.504299 1.333657 2.513360 12 H 3.372462 3.747464 3.483981 2.227128 1.107656 13 H 2.160591 3.441049 3.919184 3.373582 2.239531 14 H 4.779356 4.617681 3.498360 2.130407 2.782233 15 H 4.840770 4.259382 2.806879 2.131548 3.519539 16 H 4.568848 3.497649 2.131877 2.787088 4.252467 17 S 2.691425 1.895356 2.619330 3.029794 2.693717 18 O 3.098449 2.695746 3.856869 4.346642 3.719508 19 O 2.861901 2.673983 2.859715 2.357397 1.454032 6 7 8 9 10 6 C 0.000000 7 H 4.844282 0.000000 8 H 2.157218 4.577518 0.000000 9 H 3.359371 2.508842 2.445586 0.000000 10 C 4.193933 1.079690 4.388987 2.681268 0.000000 11 C 3.632559 4.088877 5.146161 4.664812 3.009276 12 H 2.211405 5.602307 4.336150 4.850656 4.673946 13 H 1.080196 5.865723 2.597326 4.313987 5.207642 14 H 3.997533 5.167404 5.788687 5.592535 4.088084 15 H 4.534201 3.836150 5.789142 4.988832 2.804756 16 H 4.890258 1.800186 5.337499 3.761590 1.080960 17 S 3.033427 3.883669 3.474963 2.505812 3.543594 18 O 3.610435 4.881025 3.506960 2.944921 4.751667 19 O 2.389562 4.726505 3.850098 3.667902 4.025335 11 12 13 14 15 11 C 0.000000 12 H 2.707095 0.000000 13 H 4.328782 2.498065 0.000000 14 H 1.081327 2.521294 4.488781 0.000000 15 H 1.081859 3.788373 5.276125 1.803715 0.000000 16 H 2.790774 4.990688 5.851971 3.823950 2.215400 17 S 4.189240 3.587074 3.979533 4.827270 4.820108 18 O 5.569460 4.535808 4.353072 6.156280 6.240033 19 O 3.337744 2.023152 3.162693 3.651917 4.228833 16 17 18 19 16 H 0.000000 17 S 4.371709 0.000000 18 O 5.676739 1.452970 0.000000 19 O 4.605370 1.691221 2.695414 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6130763 0.9908617 0.8765512 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9572364120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000443 0.000010 0.000738 Rot= 1.000000 -0.000001 -0.000102 -0.000017 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) = -0.320906792617E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-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=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.20D-03 Max=7.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.59D-05 Max=5.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.43D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.84D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.22D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=7.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=1.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001122075 0.000870336 -0.000258907 2 6 0.000501298 0.000613786 -0.001257181 3 6 0.000277005 0.000363859 -0.001094523 4 6 0.000857914 0.000074079 -0.001300865 5 6 0.001281238 0.000185957 -0.001362133 6 6 -0.001362525 0.000823872 0.000031744 7 1 0.000002072 -0.000043646 0.000247465 8 1 -0.000262552 0.000123338 0.000014104 9 1 0.000029988 0.000054064 -0.000075159 10 6 -0.000281806 0.000011814 0.002007627 11 6 -0.000148928 -0.001159361 0.001890880 12 1 0.000110214 0.000006184 -0.000091151 13 1 -0.000316410 0.000164239 0.000075842 14 1 -0.000020743 -0.000125218 0.000239739 15 1 -0.000069918 -0.000181778 0.000305424 16 1 -0.000045276 0.000032762 0.000345660 17 16 -0.001278929 0.004361911 -0.000455351 18 8 -0.001296085 -0.004627240 0.000892118 19 8 0.003145518 -0.001548960 -0.000155331 ------------------------------------------------------------------- Cartesian Forces: Max 0.004627240 RMS 0.001191817 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 = 0.000000323 at pt 26 Maximum DWI gradient std dev = 0.010267379 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 = 0.30157 NET REACTION COORDINATE UP TO THIS POINT = 4.23574 # 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 0.502993 -0.393134 1.741618 2 6 0 0.311169 0.818667 0.895270 3 6 0 -1.083394 0.928247 0.338727 4 6 0 -1.590343 -0.360757 -0.196894 5 6 0 -0.524254 -1.457013 -0.152335 6 6 0 0.070592 -1.555881 1.226538 7 1 0 -1.336502 3.028110 0.621380 8 1 0 1.004490 -0.283132 2.696820 9 1 0 0.674256 1.745576 1.373769 10 6 0 -1.731726 2.093513 0.252046 11 6 0 -2.791695 -0.548189 -0.744394 12 1 0 -0.843835 -2.422270 -0.592137 13 1 0 0.156858 -2.525110 1.695311 14 1 0 -3.116656 -1.491806 -1.160778 15 1 0 -3.543244 0.226666 -0.816433 16 1 0 -2.714550 2.196962 -0.185580 17 16 0 1.275164 0.469968 -0.690866 18 8 0 2.676299 0.388576 -0.312492 19 8 0 0.516310 -1.001895 -1.056648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490491 0.000000 3 C 2.496152 1.505507 0.000000 4 C 2.853232 2.489901 1.485066 0.000000 5 C 2.402942 2.640857 2.498649 1.529807 0.000000 6 C 1.343227 2.409584 2.879372 2.492627 1.504961 7 H 4.042720 2.769742 2.133864 3.495486 4.623279 8 H 1.084441 2.222666 3.374508 3.887514 3.439875 9 H 2.176861 1.104515 2.197423 3.468721 3.744596 10 C 3.660083 2.492466 1.336298 2.498995 3.771969 11 C 4.130286 3.766239 2.504258 1.333467 2.513520 12 H 3.373092 3.748345 3.485666 2.227853 1.107826 13 H 2.160388 3.441617 3.912061 3.364161 2.240210 14 H 4.767897 4.616882 3.498476 2.130253 2.781855 15 H 4.826988 4.258743 2.806684 2.131365 3.519958 16 H 4.557990 3.496127 2.131949 2.793903 4.260286 17 S 2.694099 1.888572 2.613977 3.024110 2.690943 18 O 3.090905 2.690261 3.853650 4.333485 3.698025 19 O 2.863749 2.677034 2.869072 2.363942 1.451788 6 7 8 9 10 6 C 0.000000 7 H 4.833125 0.000000 8 H 2.157263 4.555439 0.000000 9 H 3.359420 2.500826 2.444417 0.000000 10 C 4.185219 1.079852 4.371755 2.677326 0.000000 11 C 3.618384 4.095465 5.130617 4.664846 3.015794 12 H 2.212326 5.605532 4.336987 4.851838 4.679027 13 H 1.080090 5.849932 2.597685 4.313913 5.194366 14 H 3.982704 5.174425 5.772850 5.592458 4.094950 15 H 4.517855 3.845140 5.769292 4.989126 2.812181 16 H 4.882102 1.800279 5.318868 3.757569 1.080815 17 S 3.038338 3.884183 3.480925 2.500197 3.544907 18 O 3.597115 4.893038 3.507435 2.948406 4.759852 19 O 2.391339 4.742323 3.852722 3.671576 4.043253 11 12 13 14 15 11 C 0.000000 12 H 2.707309 0.000000 13 H 4.307476 2.498876 0.000000 14 H 1.081383 2.520879 4.465519 0.000000 15 H 1.081857 3.788665 5.250894 1.803801 0.000000 16 H 2.802513 5.000217 5.837868 3.836628 2.228627 17 S 4.192714 3.586774 3.989353 4.832955 4.826180 18 O 5.564443 4.513358 4.343780 6.149289 6.242025 19 O 3.353543 2.020701 3.165860 3.667329 4.248181 16 17 18 19 16 H 0.000000 17 S 4.376715 0.000000 18 O 5.687496 1.453606 0.000000 19 O 4.629244 1.695888 2.674459 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6143261 0.9922314 0.8768775 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0273311131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000496 0.000007 0.000770 Rot= 1.000000 -0.000026 -0.000111 -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) = -0.326967023128E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=8.91D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.64D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=2.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=8.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.14D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=7.51D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=1.67D-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 -0.000980105 0.000756896 -0.000117512 2 6 0.000088606 0.000577038 -0.000746247 3 6 -0.000063037 0.000405438 -0.000693638 4 6 0.000461702 0.000133711 -0.001003722 5 6 0.000925743 0.000316224 -0.001008318 6 6 -0.000867932 0.000702544 -0.000129799 7 1 -0.000064188 -0.000048757 0.000217235 8 1 -0.000199184 0.000091278 0.000013105 9 1 -0.000001934 0.000050907 -0.000051834 10 6 -0.000611615 -0.000044912 0.001563824 11 6 -0.000123666 -0.000953858 0.001520120 12 1 0.000089451 0.000021026 -0.000076223 13 1 -0.000185100 0.000113085 0.000021932 14 1 -0.000006908 -0.000100503 0.000194597 15 1 -0.000048966 -0.000160925 0.000240813 16 1 -0.000063451 0.000013096 0.000218753 17 16 0.000072722 0.002412786 -0.000491605 18 8 -0.000660893 -0.003662475 0.000475725 19 8 0.002238758 -0.000622597 -0.000147207 ------------------------------------------------------------------- Cartesian Forces: Max 0.003662475 RMS 0.000832981 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 = 0.000000160 at pt 25 Maximum DWI gradient std dev = 0.012473421 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 = 0.30201 NET REACTION COORDINATE UP TO THIS POINT = 4.53775 # 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 0.494885 -0.386616 1.740534 2 6 0 0.311236 0.823724 0.889268 3 6 0 -1.084031 0.930863 0.333639 4 6 0 -1.586022 -0.359368 -0.203847 5 6 0 -0.517447 -1.453840 -0.160341 6 6 0 0.064544 -1.549784 1.224994 7 1 0 -1.345465 3.025493 0.642609 8 1 0 0.986737 -0.274275 2.700339 9 1 0 0.673300 1.750962 1.368268 10 6 0 -1.738846 2.093487 0.264526 11 6 0 -2.794038 -0.556298 -0.732652 12 1 0 -0.835458 -2.419830 -0.600061 13 1 0 0.142383 -2.517526 1.698100 14 1 0 -3.118246 -1.502856 -1.143022 15 1 0 -3.552132 0.213021 -0.794571 16 1 0 -2.724558 2.197654 -0.166146 17 16 0 1.276402 0.476016 -0.692201 18 8 0 2.674890 0.366373 -0.309539 19 8 0 0.528460 -1.004173 -1.058200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491075 0.000000 3 C 2.491602 1.505647 0.000000 4 C 2.848076 2.488814 1.485121 0.000000 5 C 2.403562 2.641154 2.500369 1.530234 0.000000 6 C 1.343107 2.409795 2.875300 2.486574 1.505681 7 H 4.029245 2.766458 2.133374 3.497377 4.625448 8 H 1.084327 2.223035 3.367745 3.880803 3.440557 9 H 2.177075 1.104673 2.198006 3.468368 3.745034 10 C 3.649530 2.491071 1.336134 2.501845 3.775693 11 C 4.118550 3.765343 2.504545 1.333311 2.513163 12 H 3.373746 3.748820 3.487223 2.228415 1.107980 13 H 2.160286 3.441900 3.906051 3.355955 2.240672 14 H 4.755587 4.615682 3.498792 2.130100 2.780687 15 H 4.812969 4.258390 2.807076 2.131237 3.519941 16 H 4.547383 3.495372 2.132105 2.799294 4.266706 17 S 2.696869 1.885070 2.613595 3.021561 2.687957 18 O 3.085808 2.689455 3.855102 4.323568 3.677832 19 O 2.866255 2.679743 2.877795 2.369963 1.449921 6 7 8 9 10 6 C 0.000000 7 H 4.822910 0.000000 8 H 2.157314 4.534522 0.000000 9 H 3.359470 2.495280 2.444227 0.000000 10 C 4.177097 1.079968 4.355260 2.674699 0.000000 11 C 3.604287 4.101089 5.114609 4.664734 3.021448 12 H 2.213100 5.608554 4.337792 4.852440 4.683337 13 H 1.080006 5.835479 2.597998 4.314007 5.182239 14 H 3.967349 5.180461 5.756016 5.591934 4.100929 15 H 4.501830 3.852904 5.749190 4.989730 2.818837 16 H 4.874183 1.800361 5.301026 3.754916 1.080721 17 S 3.041070 3.893037 3.486570 2.496949 3.552922 18 O 3.583344 4.913325 3.509936 2.956093 4.774258 19 O 2.392882 4.758420 3.856084 3.674166 4.060268 11 12 13 14 15 11 C 0.000000 12 H 2.706726 0.000000 13 H 4.286904 2.499453 0.000000 14 H 1.081429 2.519279 4.442211 0.000000 15 H 1.081846 3.788147 5.226733 1.803859 0.000000 16 H 2.812473 5.007808 5.824748 3.847473 2.240215 17 S 4.199499 3.585299 3.995102 4.840672 4.836775 18 O 5.562330 4.491088 4.331406 6.144033 6.247766 19 O 3.368318 2.018477 3.168041 3.681623 4.266414 16 17 18 19 16 H 0.000000 17 S 4.387306 0.000000 18 O 5.703349 1.454036 0.000000 19 O 4.650761 1.698333 2.654440 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6168755 0.9921850 0.8763619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0618247576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000585 -0.000002 0.000755 Rot= 1.000000 -0.000031 -0.000117 -0.000098 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) = -0.331338348209E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=5.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=7.59D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.08D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=7.54D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.31D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000738455 0.000651438 -0.000108069 2 6 -0.000032412 0.000499638 -0.000556214 3 6 -0.000207452 0.000388766 -0.000461665 4 6 0.000132253 0.000127402 -0.000673900 5 6 0.000583196 0.000328189 -0.000708839 6 6 -0.000476830 0.000584413 -0.000208023 7 1 -0.000092717 -0.000048322 0.000154195 8 1 -0.000149380 0.000073438 -0.000000996 9 1 -0.000010989 0.000047108 -0.000047104 10 6 -0.000757796 -0.000156750 0.001161167 11 6 -0.000104752 -0.000725235 0.001157552 12 1 0.000060621 0.000023708 -0.000054547 13 1 -0.000098175 0.000077570 -0.000002937 14 1 0.000002294 -0.000073991 0.000146422 15 1 -0.000027505 -0.000135103 0.000177241 16 1 -0.000074956 -0.000019160 0.000156927 17 16 0.000886607 0.001161947 -0.000198680 18 8 -0.000190681 -0.002723978 0.000324082 19 8 0.001297130 -0.000081077 -0.000256614 ------------------------------------------------------------------- Cartesian Forces: Max 0.002723978 RMS 0.000585092 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 = 0.000000102 at pt 24 Maximum DWI gradient std dev = 0.017204742 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 = 0.30182 NET REACTION COORDINATE UP TO THIS POINT = 4.83956 # 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 0.487136 -0.378940 1.738764 2 6 0 0.310585 0.829678 0.882628 3 6 0 -1.085938 0.933767 0.328884 4 6 0 -1.583404 -0.357874 -0.209618 5 6 0 -0.511814 -1.449854 -0.167942 6 6 0 0.060325 -1.542933 1.222309 7 1 0 -1.359754 3.022724 0.662695 8 1 0 0.969880 -0.264139 2.702765 9 1 0 0.671341 1.757743 1.361153 10 6 0 -1.749492 2.092229 0.277074 11 6 0 -2.797229 -0.564697 -0.720738 12 1 0 -0.827954 -2.416664 -0.607505 13 1 0 0.132487 -2.509481 1.698614 14 1 0 -3.119875 -1.514363 -1.125219 15 1 0 -3.561871 0.198756 -0.773347 16 1 0 -2.738618 2.194434 -0.146110 17 16 0 1.280867 0.479760 -0.692890 18 8 0 2.676151 0.343852 -0.305737 19 8 0 0.537201 -1.003319 -1.061307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491609 0.000000 3 C 2.487071 1.505902 0.000000 4 C 2.843197 2.488066 1.485192 0.000000 5 C 2.404222 2.641269 2.501621 1.530511 0.000000 6 C 1.343046 2.409833 2.871615 2.481254 1.506255 7 H 4.017492 2.765475 2.133107 3.498484 4.627409 8 H 1.084214 2.223512 3.361053 3.874276 3.441263 9 H 2.177599 1.104733 2.198304 3.468001 3.745219 10 C 3.639466 2.490913 1.336047 2.503490 3.778391 11 C 4.107396 3.764780 2.505119 1.333188 2.512411 12 H 3.374427 3.749067 3.488377 2.228819 1.108098 13 H 2.160230 3.442025 3.900856 3.348887 2.240974 14 H 4.743639 4.614545 3.499236 2.129914 2.778943 15 H 4.799885 4.258665 2.808096 2.131188 3.519557 16 H 4.536572 3.495496 2.132193 2.802290 4.270827 17 S 2.698206 1.883122 2.617616 3.023116 2.685645 18 O 3.081266 2.691494 3.860577 4.318039 3.660531 19 O 2.869277 2.681439 2.884357 2.374645 1.448422 6 7 8 9 10 6 C 0.000000 7 H 4.814044 0.000000 8 H 2.157395 4.515811 0.000000 9 H 3.359625 2.492662 2.444802 0.000000 10 C 4.169330 1.080009 4.339519 2.673488 0.000000 11 C 3.591377 4.104852 5.099198 4.664651 3.025333 12 H 2.213744 5.610986 4.338601 4.852749 4.686345 13 H 1.079949 5.822818 2.598290 4.314331 5.170915 14 H 3.952894 5.184575 5.739566 5.591246 4.105104 15 H 4.487363 3.858281 5.730131 4.990652 2.823711 16 H 4.865651 1.800415 5.283334 3.753712 1.080694 17 S 3.041216 3.908600 3.490067 2.494765 3.567066 18 O 3.568953 4.939913 3.511708 2.965953 4.794038 19 O 2.394471 4.772802 3.860289 3.675564 4.074634 11 12 13 14 15 11 C 0.000000 12 H 2.705669 0.000000 13 H 4.268335 2.499849 0.000000 14 H 1.081466 2.516958 4.420650 0.000000 15 H 1.081807 3.787114 5.205134 1.803871 0.000000 16 H 2.818942 5.012559 5.811460 3.854761 2.248089 17 S 4.209814 3.583810 3.996703 4.850769 4.851552 18 O 5.563773 4.471047 4.316151 6.141533 6.257206 19 O 3.380355 2.016712 3.170092 3.693163 4.281390 16 17 18 19 16 H 0.000000 17 S 4.404013 0.000000 18 O 5.724496 1.454364 0.000000 19 O 4.668425 1.699498 2.638344 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6212931 0.9907545 0.8749656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0680951928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000656 -0.000008 0.000693 Rot= 1.000000 -0.000020 -0.000125 -0.000138 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) = -0.334474754260E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=5.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=2.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=7.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.03D-08 Max=4.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=7.56D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000454837 0.000538926 -0.000147414 2 6 -0.000053184 0.000411603 -0.000463866 3 6 -0.000254741 0.000328644 -0.000315395 4 6 -0.000074593 0.000077246 -0.000403203 5 6 0.000319117 0.000277019 -0.000463213 6 6 -0.000204508 0.000472338 -0.000211261 7 1 -0.000089935 -0.000041942 0.000097783 8 1 -0.000096579 0.000058921 -0.000015592 9 1 -0.000012885 0.000041025 -0.000045699 10 6 -0.000719416 -0.000254171 0.000818045 11 6 -0.000100853 -0.000511289 0.000837491 12 1 0.000038253 0.000019547 -0.000035080 13 1 -0.000043659 0.000053742 -0.000009756 14 1 0.000002827 -0.000049079 0.000105478 15 1 -0.000012238 -0.000102198 0.000121904 16 1 -0.000064921 -0.000042140 0.000119977 17 16 0.001213309 0.000447922 -0.000025062 18 8 0.000031113 -0.001940489 0.000384009 19 8 0.000577728 0.000214375 -0.000349145 ------------------------------------------------------------------- Cartesian Forces: Max 0.001940489 RMS 0.000428638 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 = 0.000000066 at pt 23 Maximum DWI gradient std dev = 0.022999670 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 = 0.30163 NET REACTION COORDINATE UP TO THIS POINT = 5.14119 # 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 0.481336 -0.370420 1.735734 2 6 0 0.309669 0.836237 0.874984 3 6 0 -1.088755 0.936388 0.324483 4 6 0 -1.582702 -0.356785 -0.213744 5 6 0 -0.507651 -1.445574 -0.174631 6 6 0 0.058426 -1.535589 1.218773 7 1 0 -1.377022 3.019746 0.679834 8 1 0 0.956909 -0.252960 2.702846 9 1 0 0.668727 1.765688 1.352138 10 6 0 -1.762296 2.089626 0.288900 11 6 0 -2.801289 -0.572761 -0.709279 12 1 0 -0.821578 -2.413400 -0.613716 13 1 0 0.127523 -2.501083 1.697596 14 1 0 -3.122193 -1.525359 -1.108268 15 1 0 -3.571717 0.185280 -0.754017 16 1 0 -2.755446 2.187596 -0.125825 17 16 0 1.287884 0.481501 -0.693210 18 8 0 2.679065 0.321957 -0.299177 19 8 0 0.541650 -0.999496 -1.066246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492106 0.000000 3 C 2.482854 1.506211 0.000000 4 C 2.839173 2.487910 1.485250 0.000000 5 C 2.404901 2.641281 2.502107 1.530596 0.000000 6 C 1.343027 2.409744 2.868178 2.476889 1.506692 7 H 4.007698 2.765994 2.133015 3.498822 4.628715 8 H 1.084100 2.224040 3.354982 3.868708 3.441968 9 H 2.178352 1.104753 2.198307 3.467825 3.745276 10 C 3.630294 2.491488 1.335994 2.503963 3.779766 11 C 4.098129 3.764734 2.505787 1.333100 2.511658 12 H 3.375095 3.749144 3.488936 2.229114 1.108166 13 H 2.160177 3.442030 3.896277 3.343067 2.241156 14 H 4.733672 4.613902 3.499691 2.129734 2.777386 15 H 4.789040 4.259406 2.809346 2.131177 3.519073 16 H 4.526103 3.496101 2.132172 2.803023 4.272575 17 S 2.697417 1.882013 2.625078 3.028675 2.684490 18 O 3.074129 2.693915 3.868197 4.316323 3.646209 19 O 2.872364 2.681810 2.887905 2.377542 1.447410 6 7 8 9 10 6 C 0.000000 7 H 4.806459 0.000000 8 H 2.157517 4.500047 0.000000 9 H 3.359863 2.491936 2.445895 0.000000 10 C 4.161955 1.079995 4.325381 2.673066 0.000000 11 C 3.580837 4.106614 5.086150 4.664632 3.027238 12 H 2.214266 5.612563 4.339366 4.852871 4.687953 13 H 1.079919 5.811975 2.598550 4.314809 5.160469 14 H 3.941010 5.186609 5.725614 5.590675 4.107251 15 H 4.475626 3.860934 5.714054 4.991487 2.826343 16 H 4.856740 1.800448 5.266809 3.753310 1.080714 17 S 3.039061 3.928061 3.490297 2.493178 3.585275 18 O 3.552802 4.968740 3.508347 2.975342 4.816241 19 O 2.396291 4.783765 3.864688 3.675728 4.085005 11 12 13 14 15 11 C 0.000000 12 H 2.704873 0.000000 13 H 4.253165 2.500129 0.000000 14 H 1.081487 2.515159 4.402904 0.000000 15 H 1.081752 3.786303 5.187613 1.803844 0.000000 16 H 2.821718 5.014683 5.798283 3.858203 2.251709 17 S 4.222921 3.582819 3.994771 4.862976 4.869001 18 O 5.568033 4.453719 4.297328 6.141807 6.268799 19 O 3.388919 2.015514 3.172552 3.701627 4.291966 16 17 18 19 16 H 0.000000 17 S 4.425066 0.000000 18 O 5.748441 1.454683 0.000000 19 O 4.681111 1.699816 2.627390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6275184 0.9883657 0.8729715 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0631979857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000650 -0.000003 0.000585 Rot= 1.000000 -0.000001 -0.000135 -0.000164 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) = -0.336754329507E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.36D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.88D-05 Max=5.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=2.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.86D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.99D-08 Max=4.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.07D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-09 Max=1.70D-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 -0.000211478 0.000421889 -0.000177050 2 6 -0.000048212 0.000324582 -0.000389590 3 6 -0.000248425 0.000256273 -0.000212511 4 6 -0.000154278 0.000027389 -0.000215543 5 6 0.000159298 0.000211649 -0.000291079 6 6 -0.000026373 0.000364044 -0.000184994 7 1 -0.000071366 -0.000032606 0.000057757 8 1 -0.000049131 0.000045652 -0.000020511 9 1 -0.000012196 0.000032639 -0.000042531 10 6 -0.000571309 -0.000277638 0.000541819 11 6 -0.000098029 -0.000345585 0.000584756 12 1 0.000024164 0.000014411 -0.000020909 13 1 -0.000010431 0.000037012 -0.000009945 14 1 0.000000449 -0.000030598 0.000073439 15 1 -0.000005908 -0.000070332 0.000080597 16 1 -0.000040018 -0.000048064 0.000090994 17 16 0.001161276 0.000098660 0.000013773 18 8 0.000043393 -0.001358146 0.000498050 19 8 0.000158574 0.000328769 -0.000376523 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358146 RMS 0.000325136 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 = 0.000000043 at pt 30 Maximum DWI gradient std dev = 0.027899048 at pt 48 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 = 0.30183 NET REACTION COORDINATE UP TO THIS POINT = 5.44301 # 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 0.478295 -0.361576 1.731396 2 6 0 0.308626 0.843049 0.866616 3 6 0 -1.092130 0.938516 0.320529 4 6 0 -1.583503 -0.356285 -0.216236 5 6 0 -0.504663 -1.441353 -0.180334 6 6 0 0.059141 -1.528162 1.214551 7 1 0 -1.394579 3.016808 0.693324 8 1 0 0.949365 -0.241383 2.700262 9 1 0 0.665740 1.774304 1.341721 10 6 0 -1.775490 2.086268 0.299231 11 6 0 -2.805915 -0.580224 -0.698501 12 1 0 -0.816167 -2.410367 -0.618568 13 1 0 0.127675 -2.492732 1.695295 14 1 0 -3.125223 -1.535405 -1.092569 15 1 0 -3.581172 0.173165 -0.736757 16 1 0 -2.772814 2.178892 -0.106684 17 16 0 1.296103 0.481845 -0.693517 18 8 0 2.682012 0.301026 -0.288857 19 8 0 0.542362 -0.993452 -1.072839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492566 0.000000 3 C 2.479318 1.506467 0.000000 4 C 2.836249 2.488197 1.485285 0.000000 5 C 2.405584 2.641218 2.501950 1.530542 0.000000 6 C 1.343035 2.409553 2.865170 2.473606 1.507021 7 H 3.999840 2.766978 2.133014 3.498677 4.629300 8 H 1.084000 2.224589 3.350073 3.864529 3.442667 9 H 2.179212 1.104758 2.198063 3.467814 3.745256 10 C 3.622510 2.492199 1.335953 2.503723 3.780091 11 C 4.091240 3.765058 2.506402 1.333049 2.511136 12 H 3.375724 3.749087 3.488993 2.229334 1.108185 13 H 2.160108 3.441931 3.892476 3.338636 2.241257 14 H 4.726309 4.613759 3.500086 2.129597 2.776392 15 H 4.780900 4.260292 2.810507 2.131183 3.518691 16 H 4.516882 3.496722 2.132075 2.802424 4.272716 17 S 2.694508 1.881381 2.634482 3.036839 2.684176 18 O 3.062161 2.694785 3.875809 4.316474 3.633532 19 O 2.875257 2.681204 2.888864 2.378876 1.446873 6 7 8 9 10 6 C 0.000000 7 H 4.800180 0.000000 8 H 2.157693 4.487503 0.000000 9 H 3.360122 2.491816 2.447258 0.000000 10 C 4.155452 1.079957 4.313669 2.672772 0.000000 11 C 3.573080 4.107028 5.076272 4.664622 3.027775 12 H 2.214673 5.613363 4.340073 4.852861 4.688537 13 H 1.079911 5.803123 2.598789 4.315337 5.151531 14 H 3.932306 5.187214 5.715097 5.590291 4.107969 15 H 4.466990 3.861687 5.701817 4.991992 2.827318 16 H 4.848492 1.800457 5.252742 3.753028 1.080741 17 S 3.034951 3.948308 3.487266 2.491988 3.604775 18 O 3.533499 4.995873 3.497300 2.982396 4.837588 19 O 2.398243 4.790955 3.868792 3.675023 4.091416 11 12 13 14 15 11 C 0.000000 12 H 2.704609 0.000000 13 H 4.241922 2.500317 0.000000 14 H 1.081489 2.514353 4.389762 0.000000 15 H 1.081703 3.786008 5.174692 1.803803 0.000000 16 H 2.822067 5.015156 5.786540 3.859037 2.252416 17 S 4.237283 3.582205 3.989957 4.876132 4.887225 18 O 5.573307 4.438200 4.273942 6.143485 6.280481 19 O 3.394384 2.014848 3.175275 3.707463 4.298544 16 17 18 19 16 H 0.000000 17 S 4.447519 0.000000 18 O 5.771888 1.455056 0.000000 19 O 4.689095 1.699562 2.620764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6349250 0.9857153 0.8708212 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0661103788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000565 0.000010 0.000454 Rot= 1.000000 0.000019 -0.000144 -0.000173 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.338425635788E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=7.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.76D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.64D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.95D-08 Max=4.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.67D-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 -0.000059749 0.000306786 -0.000172006 2 6 -0.000039702 0.000243616 -0.000304311 3 6 -0.000207369 0.000186764 -0.000138199 4 6 -0.000153408 -0.000002587 -0.000101913 5 6 0.000081129 0.000153405 -0.000186062 6 6 0.000072508 0.000263224 -0.000155745 7 1 -0.000049749 -0.000022302 0.000031003 8 1 -0.000017808 0.000033050 -0.000018134 9 1 -0.000010658 0.000023327 -0.000035577 10 6 -0.000398092 -0.000231944 0.000326833 11 6 -0.000080439 -0.000231440 0.000405336 12 1 0.000015852 0.000010740 -0.000012253 13 1 0.000007831 0.000024762 -0.000009581 14 1 -0.000000575 -0.000018910 0.000050391 15 1 -0.000003055 -0.000046677 0.000053187 16 1 -0.000016099 -0.000041191 0.000064510 17 16 0.000929551 -0.000040506 0.000020664 18 8 -0.000043374 -0.000939405 0.000523795 19 8 -0.000026792 0.000329286 -0.000341937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939405 RMS 0.000243962 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 = 0.000000038 at pt 17 Maximum DWI gradient std dev = 0.032132857 at pt 72 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 = 0.30226 NET REACTION COORDINATE UP TO THIS POINT = 5.74527 # 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 0.477655 -0.352920 1.726140 2 6 0 0.307427 0.849840 0.858151 3 6 0 -1.095739 0.940259 0.316985 4 6 0 -1.585164 -0.356293 -0.217371 5 6 0 -0.502300 -1.437304 -0.185398 6 6 0 0.062264 -1.521035 1.209645 7 1 0 -1.410736 3.014322 0.702921 8 1 0 0.946490 -0.230136 2.695677 9 1 0 0.662482 1.783071 1.330908 10 6 0 -1.787839 2.082885 0.307409 11 6 0 -2.810778 -0.587285 -0.687983 12 1 0 -0.811346 -2.407562 -0.622579 13 1 0 0.132435 -2.484894 1.691600 14 1 0 -3.128645 -1.544762 -1.077605 15 1 0 -3.590191 0.162017 -0.720610 16 1 0 -2.789024 2.169980 -0.090184 17 16 0 1.304430 0.481493 -0.693810 18 8 0 2.683930 0.280829 -0.275287 19 8 0 0.540535 -0.985910 -1.080714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492988 0.000000 3 C 2.476610 1.506623 0.000000 4 C 2.834161 2.488656 1.485302 0.000000 5 C 2.406279 2.641151 2.501472 1.530425 0.000000 6 C 1.343060 2.409295 2.862828 2.471238 1.507279 7 H 3.993911 2.767882 2.133052 3.498345 4.629400 8 H 1.083921 2.225140 3.346446 3.861481 3.443376 9 H 2.180099 1.104755 2.197661 3.467847 3.745226 10 C 3.616408 2.492762 1.335923 2.503211 3.779842 11 C 4.086160 3.765510 2.506932 1.333028 2.510815 12 H 3.376323 3.748984 3.488777 2.229504 1.108169 13 H 2.160019 3.441759 3.889685 3.335455 2.241306 14 H 4.720897 4.613877 3.500416 2.129505 2.775837 15 H 4.774842 4.261105 2.811503 2.131203 3.518430 16 H 4.509462 3.497159 2.131951 2.801342 4.272081 17 S 2.689974 1.881031 2.644425 3.046085 2.684127 18 O 3.045489 2.693738 3.882207 4.316762 3.621066 19 O 2.878030 2.680208 2.888093 2.379154 1.446669 6 7 8 9 10 6 C 0.000000 7 H 4.795411 0.000000 8 H 2.157909 4.478181 0.000000 9 H 3.360370 2.491702 2.448726 0.000000 10 C 4.150320 1.079913 4.304701 2.672361 0.000000 11 C 3.567527 4.106861 5.068903 4.664552 3.027709 12 H 2.214987 5.613648 4.340737 4.852802 4.688553 13 H 1.079920 5.796572 2.598998 4.315852 5.144711 14 H 3.926063 5.187170 5.707243 5.589996 4.108022 15 H 4.460827 3.861620 5.692651 4.992171 2.827548 16 H 4.841797 1.800446 5.241722 3.752612 1.080757 17 S 3.029231 3.967142 3.481833 2.491122 3.623400 18 O 3.510680 5.019479 3.479427 2.987114 4.856301 19 O 2.400177 4.794859 3.872612 3.673969 4.094596 11 12 13 14 15 11 C 0.000000 12 H 2.704702 0.000000 13 H 4.233892 2.500425 0.000000 14 H 1.081483 2.514229 4.380295 0.000000 15 H 1.081667 3.786070 5.165543 1.803763 0.000000 16 H 2.821409 5.014833 5.777329 3.858711 2.251937 17 S 4.251735 3.581650 3.982864 4.889290 4.905109 18 O 5.578149 4.423235 4.245938 6.145122 6.291027 19 O 3.397711 2.014588 3.177927 3.711497 4.302361 16 17 18 19 16 H 0.000000 17 S 4.468973 0.000000 18 O 5.792787 1.455489 0.000000 19 O 4.693267 1.698970 2.616769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6428330 0.9833229 0.8688204 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0866736701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000449 0.000019 0.000333 Rot= 1.000000 0.000038 -0.000149 -0.000172 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.339615948958E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=7.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=5.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.91D-08 Max=3.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003819 0.000196664 -0.000134843 2 6 -0.000029549 0.000165053 -0.000207900 3 6 -0.000148946 0.000123429 -0.000086402 4 6 -0.000126117 -0.000017280 -0.000042752 5 6 0.000045868 0.000106180 -0.000122900 6 6 0.000100213 0.000171844 -0.000123456 7 1 -0.000030726 -0.000013148 0.000012897 8 1 -0.000003499 0.000021040 -0.000013513 9 1 -0.000008661 0.000014220 -0.000025516 10 6 -0.000241636 -0.000157935 0.000161157 11 6 -0.000048922 -0.000151691 0.000285266 12 1 0.000010957 0.000008428 -0.000007874 13 1 0.000013812 0.000016021 -0.000009492 14 1 0.000000177 -0.000011015 0.000034850 15 1 0.000000653 -0.000031531 0.000036071 16 1 -0.000000216 -0.000029075 0.000039733 17 16 0.000672935 -0.000069242 0.000043935 18 8 -0.000133966 -0.000616439 0.000424049 19 8 -0.000076193 0.000274477 -0.000263311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000672935 RMS 0.000172088 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 = 0.000000046 at pt 13 Maximum DWI gradient std dev = 0.038858231 at pt 96 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 = 0.30264 NET REACTION COORDINATE UP TO THIS POINT = 6.04792 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478393 -0.345026 1.720477 2 6 0 0.305997 0.856302 0.850271 3 6 0 -1.099287 0.941740 0.313595 4 6 0 -1.587258 -0.356748 -0.217407 5 6 0 -0.500108 -1.433390 -0.190423 6 6 0 0.067099 -1.514606 1.203930 7 1 0 -1.424608 3.012700 0.707867 8 1 0 0.946281 -0.220073 2.690124 9 1 0 0.658823 1.791421 1.320923 10 6 0 -1.798569 2.080003 0.312457 11 6 0 -2.815951 -0.594464 -0.676499 12 1 0 -0.806625 -2.404768 -0.626799 13 1 0 0.140496 -2.478075 1.686225 14 1 0 -3.132551 -1.554119 -1.061744 15 1 0 -3.599272 0.150942 -0.703441 16 1 0 -2.802948 2.161881 -0.078139 17 16 0 1.312427 0.481156 -0.693752 18 8 0 2.684639 0.261047 -0.259753 19 8 0 0.537261 -0.977073 -1.089547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493375 0.000000 3 C 2.474703 1.506700 0.000000 4 C 2.832392 2.489145 1.485311 0.000000 5 C 2.406977 2.641124 2.500858 1.530288 0.000000 6 C 1.343094 2.409015 2.861256 2.469359 1.507495 7 H 3.990128 2.768633 2.133111 3.497966 4.629184 8 H 1.083859 2.225670 3.343957 3.858917 3.444086 9 H 2.180964 1.104738 2.197184 3.467848 3.745222 10 C 3.612180 2.493168 1.335904 2.502631 3.779261 11 C 4.081717 3.765941 2.507418 1.333027 2.510617 12 H 3.376909 3.748899 3.488424 2.229658 1.108130 13 H 2.159918 3.441552 3.887970 3.333013 2.241327 14 H 4.716098 4.614059 3.500718 2.129444 2.775524 15 H 4.769561 4.261770 2.812410 2.131238 3.518254 16 H 4.504087 3.497431 2.131821 2.800141 4.271025 17 S 2.684528 1.880862 2.653912 3.055677 2.684047 18 O 3.025913 2.691545 3.887179 4.316546 3.608120 19 O 2.880830 2.679111 2.885989 2.378868 1.446645 6 7 8 9 10 6 C 0.000000 7 H 4.792470 0.000000 8 H 2.158136 4.472279 0.000000 9 H 3.360601 2.491595 2.450194 0.000000 10 C 4.146885 1.079870 4.298587 2.671901 0.000000 11 C 3.562956 4.106573 5.062481 4.664354 3.027520 12 H 2.215254 5.613573 4.341377 4.852748 4.688211 13 H 1.079939 5.792698 2.599169 4.316330 5.140358 14 H 3.920791 5.186948 5.700269 5.589656 4.107892 15 H 4.455827 3.861426 5.684716 4.992053 2.827695 16 H 4.837089 1.800422 5.233900 3.752129 1.080762 17 S 3.022434 3.983041 3.475112 2.490563 3.639651 18 O 3.485229 5.039226 3.457620 2.990737 4.871876 19 O 2.402089 4.795614 3.876372 3.672832 4.094804 11 12 13 14 15 11 C 0.000000 12 H 2.705006 0.000000 13 H 4.227415 2.500498 0.000000 14 H 1.081474 2.514500 4.372398 0.000000 15 H 1.081641 3.786344 5.158304 1.803730 0.000000 16 H 2.820575 5.014042 5.771138 3.858079 2.251447 17 S 4.266235 3.580981 3.974263 4.902611 4.922796 18 O 5.582299 4.407972 4.214532 6.146357 6.300517 19 O 3.400151 2.014567 3.180462 3.715006 4.304927 16 17 18 19 16 H 0.000000 17 S 4.487775 0.000000 18 O 5.810315 1.455942 0.000000 19 O 4.693929 1.698225 2.613949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6508578 0.9813771 0.8670406 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1247068534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000348 0.000007 0.000234 Rot= 1.000000 0.000058 -0.000151 -0.000165 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340379285961E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.18D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=8.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.58D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.58D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.87D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=1.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010561 0.000092897 -0.000080958 2 6 -0.000016124 0.000087368 -0.000111367 3 6 -0.000086217 0.000065184 -0.000051791 4 6 -0.000104887 -0.000025564 -0.000020552 5 6 0.000024671 0.000067109 -0.000081570 6 6 0.000074835 0.000089523 -0.000084730 7 1 -0.000015185 -0.000006096 0.000000517 8 1 -0.000000003 0.000009849 -0.000008072 9 1 -0.000006021 0.000005969 -0.000014159 10 6 -0.000110869 -0.000081421 0.000036090 11 6 -0.000006462 -0.000087090 0.000203926 12 1 0.000007394 0.000006865 -0.000006018 13 1 0.000010913 0.000009626 -0.000008712 14 1 0.000002211 -0.000004102 0.000024479 15 1 0.000007166 -0.000022202 0.000025284 16 1 0.000008093 -0.000016009 0.000017702 17 16 0.000443903 -0.000050837 0.000076644 18 8 -0.000186232 -0.000334653 0.000241726 19 8 -0.000057749 0.000193584 -0.000158442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443903 RMS 0.000106304 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 = 0.000000046 at pt 19 Maximum DWI gradient std dev = 0.056427843 at pt 145 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30256 NET REACTION COORDINATE UP TO THIS POINT = 6.35048 # 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 0.479114 -0.339515 1.714972 2 6 0 0.304193 0.861474 0.844239 3 6 0 -1.102208 0.942909 0.309773 4 6 0 -1.589715 -0.357804 -0.216238 5 6 0 -0.497891 -1.429676 -0.196425 6 6 0 0.072500 -1.510095 1.196880 7 1 0 -1.433875 3.012891 0.704300 8 1 0 0.946235 -0.213548 2.684806 9 1 0 0.654409 1.797885 1.314184 10 6 0 -1.805786 2.078500 0.311070 11 6 0 -2.822334 -0.602554 -0.660951 12 1 0 -0.801639 -2.401612 -0.633365 13 1 0 0.149866 -2.473795 1.678125 14 1 0 -3.138311 -1.564472 -1.040998 15 1 0 -3.609727 0.138771 -0.680353 16 1 0 -2.811949 2.156243 -0.075744 17 16 0 1.319832 0.481786 -0.692580 18 8 0 2.684503 0.242738 -0.243781 19 8 0 0.533480 -0.966623 -1.099053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493703 0.000000 3 C 2.473818 1.506735 0.000000 4 C 2.830188 2.489607 1.485330 0.000000 5 C 2.407577 2.641153 2.500119 1.530158 0.000000 6 C 1.343135 2.408813 2.860791 2.467314 1.507684 7 H 3.989939 2.769306 2.133186 3.497609 4.628582 8 H 1.083811 2.226112 3.342797 3.855893 3.444700 9 H 2.181705 1.104701 2.196709 3.467749 3.745248 10 C 3.610887 2.493478 1.335886 2.502063 3.778285 11 C 4.075997 3.766184 2.507906 1.333049 2.510568 12 H 3.377464 3.748855 3.487932 2.229846 1.108080 13 H 2.159842 3.441396 3.887665 3.330492 2.241364 14 H 4.709741 4.614127 3.501037 2.129419 2.775481 15 H 4.762873 4.262094 2.813296 2.131299 3.518201 16 H 4.501840 3.497590 2.131670 2.798933 4.269455 17 S 2.679114 1.880824 2.661508 3.065498 2.684021 18 O 3.006572 2.689330 3.890481 4.316289 3.595391 19 O 2.883567 2.677853 2.882114 2.378651 1.446679 6 7 8 9 10 6 C 0.000000 7 H 4.792620 0.000000 8 H 2.158326 4.471827 0.000000 9 H 3.360820 2.491812 2.451454 0.000000 10 C 4.146159 1.079831 4.296711 2.671618 0.000000 11 C 3.557419 4.106479 5.054455 4.663797 3.027581 12 H 2.215563 5.613014 4.341998 4.852711 4.687396 13 H 1.079954 5.793125 2.599294 4.316743 5.139728 14 H 3.914124 5.186851 5.691232 5.589012 4.107914 15 H 4.449894 3.861627 5.674963 4.991361 2.828369 16 H 4.835458 1.800390 5.230725 3.751794 1.080756 17 S 3.015540 3.992577 3.468400 2.490383 3.650520 18 O 3.459839 5.053083 3.436043 2.994499 4.882681 19 O 2.403991 4.791566 3.880087 3.671627 4.090646 11 12 13 14 15 11 C 0.000000 12 H 2.705657 0.000000 13 H 4.219809 2.500712 0.000000 14 H 1.081464 2.515354 4.362637 0.000000 15 H 1.081632 3.786966 5.149996 1.803701 0.000000 16 H 2.820201 5.012618 5.769372 3.857713 2.252154 17 S 4.281860 3.580242 3.965416 4.917683 4.941493 18 O 5.586931 4.392897 4.183020 6.148717 6.310208 19 O 3.403816 2.014597 3.182994 3.720597 4.308523 16 17 18 19 16 H 0.000000 17 S 4.500656 0.000000 18 O 5.822432 1.456328 0.000000 19 O 4.689493 1.697486 2.611694 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6586615 0.9800113 0.8654140 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1737651724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000271 -0.000058 0.000139 Rot= 1.000000 0.000089 -0.000152 -0.000142 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340757070262E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=8.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=5.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.56D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.55D-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 -0.000004332 0.000004115 -0.000028559 2 6 0.000000205 0.000017875 -0.000030309 3 6 -0.000028179 0.000005764 -0.000028791 4 6 -0.000120617 -0.000035390 -0.000029769 5 6 0.000001254 0.000035419 -0.000050664 6 6 0.000026804 0.000023740 -0.000040730 7 1 -0.000003539 -0.000001613 -0.000006490 8 1 -0.000000582 0.000000591 -0.000002570 9 1 -0.000002542 -0.000000246 -0.000003643 10 6 -0.000015810 -0.000009497 -0.000040625 11 6 0.000065821 -0.000020338 0.000144169 12 1 0.000003326 0.000006097 -0.000004507 13 1 0.000004027 0.000005029 -0.000006457 14 1 0.000007414 0.000004475 0.000017394 15 1 0.000021668 -0.000018171 0.000017742 16 1 0.000006637 -0.000003293 0.000000009 17 16 0.000238101 -0.000029115 0.000089231 18 8 -0.000183808 -0.000085155 0.000051860 19 8 -0.000015849 0.000099714 -0.000047289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238101 RMS 0.000055907 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 = 0.000000041 at pt 46 Maximum DWI gradient std dev = 0.124426470 at pt 295 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29883 NET REACTION COORDINATE UP TO THIS POINT = 6.64931 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000716 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 0.519928 -0.368261 1.748238 2 6 0 0.142710 0.825358 1.166037 3 6 0 -1.104530 0.915484 0.378356 4 6 0 -1.612810 -0.375372 -0.159790 5 6 0 -0.750296 -1.560495 0.090562 6 6 0 0.065977 -1.598670 1.202253 7 1 0 -1.367791 3.023617 0.594390 8 1 0 1.263708 -0.387335 2.547702 9 1 0 0.564841 1.767750 1.520556 10 6 0 -1.728068 2.088784 0.192834 11 6 0 -2.782698 -0.510394 -0.799763 12 1 0 -0.951464 -2.455871 -0.499685 13 1 0 0.476086 -2.534295 1.570755 14 1 0 -3.141282 -1.451760 -1.191472 15 1 0 -3.465837 0.308623 -0.975754 16 1 0 -2.647294 2.196460 -0.362707 17 16 0 1.350781 0.372558 -0.776549 18 8 0 2.708583 0.490678 -0.349999 19 8 0 0.614458 -0.827004 -1.164589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380572 0.000000 3 C 2.482629 1.477894 0.000000 4 C 2.861676 2.506276 1.488039 0.000000 5 C 2.404741 2.765212 2.517693 1.486984 0.000000 6 C 1.420590 2.425513 2.893072 2.483937 1.379716 7 H 4.049653 2.727771 2.135463 3.490265 4.652872 8 H 1.092115 2.153198 3.465827 3.950318 3.386746 9 H 2.148581 1.091779 2.194944 3.486932 3.853788 10 C 3.675573 2.458288 1.341585 2.491926 3.779383 11 C 4.173709 3.769166 2.497467 1.340312 2.454801 12 H 3.402391 3.839051 3.487180 2.209385 1.091128 13 H 2.173735 3.400324 3.977580 3.466874 2.154825 14 H 4.818746 4.639797 3.495220 2.135230 2.715188 15 H 4.874898 4.227989 2.788846 2.137138 3.464794 16 H 4.589682 3.464260 2.137801 2.779506 4.233056 17 S 2.759290 2.331975 2.767152 3.118118 2.983806 18 O 3.151283 2.999013 3.905227 4.411423 4.045398 19 O 2.950244 2.895629 2.893417 2.484817 1.993982 6 7 8 9 10 6 C 0.000000 7 H 4.877574 0.000000 8 H 2.170743 4.730202 0.000000 9 H 3.418036 2.483959 2.487536 0.000000 10 C 4.223132 1.079333 4.541728 2.668959 0.000000 11 C 3.647926 4.053993 5.253006 4.666888 2.975436 12 H 2.160225 5.603135 4.297952 4.921334 4.662252 13 H 1.085991 5.936628 2.486807 4.303253 5.303755 14 H 4.004748 5.134547 5.875232 5.608537 4.055728 15 H 4.566749 3.773373 5.938661 4.960542 2.748529 16 H 4.920768 1.799264 5.517465 3.748104 1.079443 17 S 3.074430 4.037106 3.411109 2.800171 3.655742 18 O 3.709209 4.891265 3.354883 3.118576 4.746839 19 O 2.549165 4.674462 3.794198 3.734329 3.978925 11 12 13 14 15 11 C 0.000000 12 H 2.688559 0.000000 13 H 4.509457 2.516102 0.000000 14 H 1.080827 2.506414 4.678368 0.000000 15 H 1.080945 3.767113 5.486862 1.803003 0.000000 16 H 2.745253 4.953665 5.989476 3.773644 2.147037 17 S 4.226795 3.657457 3.837280 4.866100 4.821159 18 O 5.599875 4.701117 4.221824 6.221098 6.208718 19 O 3.431328 2.355296 3.227398 3.807443 4.239589 16 17 18 19 16 H 0.000000 17 S 4.413898 0.000000 18 O 5.620968 1.428119 0.000000 19 O 4.519223 1.460032 2.604842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5527744 0.9379801 0.8569590 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4242392524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= 0.008337 0.000049 -0.007841 Rot= 0.999999 -0.000733 0.000756 0.000746 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.612928550845E-02 A.U. after 18 cycles NFock= 17 Conv=0.68D-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=1.40D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=9.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=4.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.81D-05 Max=7.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.51D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.17D-06 Max=8.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.42D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.21D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.72D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.22D-09 Max=4.51D-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 0.000101712 0.000045510 0.000296701 2 6 -0.001662613 0.000468113 0.002329219 3 6 -0.000163286 -0.000157637 0.000243299 4 6 -0.000288905 -0.000332467 0.000449689 5 6 -0.002907461 -0.001175183 0.002455521 6 6 -0.000165079 -0.000285687 0.000257812 7 1 -0.000008283 -0.000008019 0.000008295 8 1 0.000064557 -0.000026099 -0.000134205 9 1 -0.000127409 0.000031344 0.000158092 10 6 0.000117654 -0.000099999 -0.000176162 11 6 0.000075822 0.000221148 -0.000196596 12 1 -0.000291659 -0.000117843 0.000239612 13 1 0.000109997 0.000076818 -0.000095626 14 1 -0.000030002 0.000016730 0.000031339 15 1 0.000074479 0.000031633 -0.000117429 16 1 0.000044579 0.000000121 -0.000073282 17 16 0.002365743 -0.000214855 -0.002320039 18 8 0.000276252 0.000503302 -0.000119399 19 8 0.002413903 0.001023069 -0.003236840 ------------------------------------------------------------------- Cartesian Forces: Max 0.003236840 RMS 0.000975150 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 = 0.000006210 at pt 17 Maximum DWI gradient std dev = 0.047250373 at pt 19 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30307 NET REACTION COORDINATE UP TO THIS POINT = 0.30307 # 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 0.520206 -0.364973 1.749546 2 6 0 0.131943 0.826148 1.182820 3 6 0 -1.105787 0.914230 0.380233 4 6 0 -1.614536 -0.377100 -0.156635 5 6 0 -0.768618 -1.568783 0.109394 6 6 0 0.063169 -1.601194 1.201542 7 1 0 -1.368276 3.022991 0.594365 8 1 0 1.272410 -0.389722 2.540836 9 1 0 0.556156 1.769834 1.531333 10 6 0 -1.727397 2.088239 0.191448 11 6 0 -2.782580 -0.508854 -0.801371 12 1 0 -0.970636 -2.462451 -0.482641 13 1 0 0.487103 -2.532848 1.565413 14 1 0 -3.143751 -1.450515 -1.189975 15 1 0 -3.460801 0.312274 -0.985105 16 1 0 -2.643863 2.196476 -0.368771 17 16 0 1.356144 0.371124 -0.782855 18 8 0 2.710226 0.493313 -0.350496 19 8 0 0.627627 -0.820156 -1.180289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375025 0.000000 3 C 2.480974 1.477797 0.000000 4 C 2.861957 2.508413 1.488148 0.000000 5 C 2.408387 2.774698 2.520394 1.485414 0.000000 6 C 1.427388 2.428389 2.892813 2.481480 1.373211 7 H 4.047110 2.724528 2.135796 3.490739 4.656090 8 H 1.092046 2.150165 3.467610 3.951071 3.386428 9 H 2.146232 1.091770 2.195256 3.488619 3.863069 10 C 3.673913 2.456184 1.341766 2.492347 3.781507 11 C 4.175676 3.770105 2.496595 1.340660 2.451322 12 H 3.406565 3.847640 3.487806 2.206712 1.090853 13 H 2.175933 3.399319 3.977976 3.468369 2.150871 14 H 4.821179 4.641501 3.494405 2.135067 2.709908 15 H 4.877027 4.227502 2.787935 2.137824 3.461813 16 H 4.589076 3.462706 2.137952 2.779894 4.233481 17 S 2.766530 2.359999 2.776480 3.126808 3.012302 18 O 3.153255 3.018174 3.908080 4.415740 4.070147 19 O 2.966929 2.922380 2.906552 2.504289 2.042848 6 7 8 9 10 6 C 0.000000 7 H 4.878605 0.000000 8 H 2.173394 4.733770 0.000000 9 H 3.422811 2.480272 2.489136 0.000000 10 C 4.223545 1.079385 4.545191 2.666700 0.000000 11 C 3.647348 4.052439 5.256185 4.667021 2.973884 12 H 2.155687 5.604296 4.297543 4.929445 4.662174 13 H 1.086324 5.937399 2.482166 4.303371 5.305302 14 H 4.003298 5.133073 5.877645 5.609410 4.054277 15 H 4.567401 3.771123 5.943765 4.959121 2.746454 16 H 4.920996 1.799411 5.521904 3.746003 1.079569 17 S 3.082150 4.043711 3.410692 2.819900 3.661417 18 O 3.715197 4.891442 3.347665 3.132220 4.746577 19 O 2.569387 4.680043 3.801025 3.750473 3.985795 11 12 13 14 15 11 C 0.000000 12 H 2.683518 0.000000 13 H 4.515422 2.514852 0.000000 14 H 1.080825 2.499353 4.684731 0.000000 15 H 1.080738 3.761980 5.494160 1.802753 0.000000 16 H 2.743209 4.951592 5.992538 3.771579 2.144171 17 S 4.231281 3.678747 3.834403 4.871670 4.821548 18 O 5.601655 4.722578 4.215522 6.225130 6.206212 19 O 3.445287 2.395473 3.239126 3.823708 4.246851 16 17 18 19 16 H 0.000000 17 S 4.416269 0.000000 18 O 5.618484 1.426675 0.000000 19 O 4.523415 1.451839 2.598263 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5455424 0.9332310 0.8546713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0298842456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000026 -0.000018 0.000014 Rot= 1.000000 0.000030 -0.000008 0.000017 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) = 0.534992096323E-02 A.U. after 15 cycles NFock= 14 Conv=0.70D-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=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.35D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.69D-06 Max=8.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.99D-08 Max=9.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.16D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.85D-09 Max=4.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086171 0.000313227 0.000364185 2 6 -0.002614728 0.000396447 0.003766782 3 6 -0.000330993 -0.000294691 0.000544601 4 6 -0.000552337 -0.000470760 0.000814495 5 6 -0.004336754 -0.001795873 0.004085769 6 6 -0.000383001 -0.000434160 0.000222838 7 1 -0.000011241 -0.000014910 0.000001026 8 1 0.000130481 -0.000039676 -0.000162836 9 1 -0.000202392 0.000041395 0.000249030 10 6 0.000172884 -0.000153896 -0.000347959 11 6 0.000064875 0.000392475 -0.000384469 12 1 -0.000452311 -0.000182415 0.000384184 13 1 0.000176312 0.000073473 -0.000118648 14 1 -0.000052476 0.000031382 0.000034775 15 1 0.000121983 0.000061343 -0.000195264 16 1 0.000081109 0.000000196 -0.000126877 17 16 0.003677898 -0.000591038 -0.003866041 18 8 0.000540391 0.000877012 -0.000160106 19 8 0.003884128 0.001790468 -0.005105485 ------------------------------------------------------------------- Cartesian Forces: Max 0.005105485 RMS 0.001553906 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 = 0.000004735 at pt 14 Maximum DWI gradient std dev = 0.026194000 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 = 0.30306 NET REACTION COORDINATE UP TO THIS POINT = 0.60613 # 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 0.520529 -0.362361 1.751005 2 6 0 0.120983 0.826831 1.199343 3 6 0 -1.107509 0.912810 0.382798 4 6 0 -1.616897 -0.378929 -0.152843 5 6 0 -0.786515 -1.576482 0.127739 6 6 0 0.060760 -1.603428 1.201456 7 1 0 -1.368722 3.022315 0.594013 8 1 0 1.280467 -0.391809 2.534620 9 1 0 0.545955 1.771633 1.543834 10 6 0 -1.726697 2.087625 0.189809 11 6 0 -2.782533 -0.507120 -0.803249 12 1 0 -0.992112 -2.469922 -0.463145 13 1 0 0.496844 -2.531597 1.560763 14 1 0 -3.146521 -1.448955 -1.188790 15 1 0 -3.455203 0.316394 -0.995471 16 1 0 -2.639911 2.196530 -0.375761 17 16 0 1.361921 0.369909 -0.789310 18 8 0 2.712233 0.496279 -0.350909 19 8 0 0.640265 -0.814025 -1.196583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370455 0.000000 3 C 2.479629 1.477610 0.000000 4 C 2.862429 2.510476 1.488280 0.000000 5 C 2.411938 2.783487 2.522830 1.484046 0.000000 6 C 1.433052 2.431006 2.892492 2.479528 1.368016 7 H 4.045235 2.721359 2.136083 3.491109 4.658896 8 H 1.091983 2.147662 3.469121 3.951878 3.386582 9 H 2.144178 1.091754 2.195342 3.490209 3.871779 10 C 3.672845 2.454115 1.341949 2.492660 3.783315 11 C 4.177964 3.770969 2.495719 1.340958 2.448339 12 H 3.410624 3.856349 3.488813 2.204290 1.090710 13 H 2.177690 3.398666 3.978127 3.469628 2.147745 14 H 4.823933 4.643163 3.493621 2.134922 2.705391 15 H 4.879578 4.226921 2.786935 2.138426 3.459260 16 H 4.589056 3.461151 2.138131 2.780151 4.233700 17 S 2.774412 2.388189 2.786874 3.136751 3.040591 18 O 3.155768 3.037618 3.911810 4.421152 4.094714 19 O 2.984394 2.950004 2.920808 2.524576 2.090663 6 7 8 9 10 6 C 0.000000 7 H 4.879539 0.000000 8 H 2.175553 4.737130 0.000000 9 H 3.426905 2.476359 2.490311 0.000000 10 C 4.224015 1.079432 4.548491 2.664241 0.000000 11 C 3.647609 4.050693 5.259528 4.666942 2.972146 12 H 2.151801 5.605719 4.297646 4.938057 4.662317 13 H 1.086631 5.938087 2.478135 4.303543 5.306680 14 H 4.002973 5.131394 5.880439 5.610151 4.052632 15 H 4.568830 3.768537 5.948922 4.957324 2.744063 16 H 4.921476 1.799529 5.526227 3.743678 1.079671 17 S 3.090344 4.050340 3.411064 2.841513 3.667259 18 O 3.721413 4.891618 3.341397 3.147911 4.746458 19 O 2.590284 4.686125 3.809199 3.768874 3.993015 11 12 13 14 15 11 C 0.000000 12 H 2.678409 0.000000 13 H 4.521213 2.513363 0.000000 14 H 1.080824 2.492070 4.691083 0.000000 15 H 1.080560 3.756827 5.501278 1.802529 0.000000 16 H 2.740951 4.949612 5.995377 3.769248 2.140947 17 S 4.236258 3.703039 3.832745 4.877899 4.821831 18 O 5.603917 4.746906 4.210757 6.229846 6.203635 19 O 3.458967 2.438151 3.251703 3.839654 4.253370 16 17 18 19 16 H 0.000000 17 S 4.418397 0.000000 18 O 5.615774 1.425310 0.000000 19 O 4.527334 1.445115 2.593282 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5380286 0.9281937 0.8522242 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6139417719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000078 -0.000023 0.000047 Rot= 1.000000 0.000039 0.000002 0.000024 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) = 0.430699617624E-02 A.U. after 15 cycles NFock= 14 Conv=0.55D-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=1.41D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.17D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.19D-06 Max=8.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.31D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.23D-08 Max=8.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.78D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=3.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100996 0.000307867 0.000461757 2 6 -0.003121056 0.000330541 0.004450782 3 6 -0.000549297 -0.000403898 0.000859931 4 6 -0.000834794 -0.000563816 0.001173074 5 6 -0.004965343 -0.001981446 0.004833829 6 6 -0.000433229 -0.000465769 0.000315794 7 1 -0.000011297 -0.000018569 -0.000011335 8 1 0.000151368 -0.000041719 -0.000161655 9 1 -0.000275053 0.000041970 0.000335576 10 6 0.000208095 -0.000199357 -0.000502302 11 6 0.000040812 0.000528970 -0.000552068 12 1 -0.000567066 -0.000213614 0.000505878 13 1 0.000186920 0.000064499 -0.000117396 14 1 -0.000069177 0.000045605 0.000028064 15 1 0.000157928 0.000085766 -0.000255649 16 1 0.000110416 0.000000605 -0.000173439 17 16 0.004606578 -0.000631720 -0.004815532 18 8 0.000794986 0.001178576 -0.000126977 19 8 0.004468213 0.001935509 -0.006248331 ------------------------------------------------------------------- Cartesian Forces: Max 0.006248331 RMS 0.001861944 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003327 at pt 67 Maximum DWI gradient std dev = 0.014761329 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 = 0.30309 NET REACTION COORDINATE UP TO THIS POINT = 0.90922 # 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 0.520895 -0.360434 1.752664 2 6 0 0.109926 0.827301 1.215547 3 6 0 -1.109791 0.911212 0.386169 4 6 0 -1.619977 -0.380841 -0.148290 5 6 0 -0.803813 -1.583475 0.145577 6 6 0 0.058714 -1.605387 1.201970 7 1 0 -1.369055 3.021628 0.593113 8 1 0 1.287794 -0.393636 2.529222 9 1 0 0.534148 1.773080 1.558185 10 6 0 -1.725959 2.086937 0.187858 11 6 0 -2.782552 -0.505165 -0.805447 12 1 0 -1.015493 -2.477976 -0.441434 13 1 0 0.505211 -2.530619 1.556846 14 1 0 -3.149510 -1.446999 -1.188156 15 1 0 -3.449015 0.321012 -1.006862 16 1 0 -2.635409 2.196587 -0.383758 17 16 0 1.368103 0.368888 -0.796011 18 8 0 2.714590 0.499618 -0.351160 19 8 0 0.652331 -0.808630 -1.213386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366786 0.000000 3 C 2.478614 1.477369 0.000000 4 C 2.863106 2.512413 1.488400 0.000000 5 C 2.415245 2.791343 2.524870 1.482839 0.000000 6 C 1.437631 2.433265 2.892094 2.478048 1.363965 7 H 4.044108 2.718433 2.136328 3.491337 4.661197 8 H 1.091915 2.145647 3.470406 3.952766 3.387078 9 H 2.142400 1.091724 2.195216 3.491659 3.879699 10 C 3.672410 2.452203 1.342133 2.492820 3.784715 11 C 4.180627 3.771778 2.494835 1.341228 2.445936 12 H 3.414460 3.864843 3.490045 2.202115 1.090652 13 H 2.179059 3.398289 3.978055 3.470657 2.145299 14 H 4.827102 4.644798 3.492866 2.134827 2.701807 15 H 4.882575 4.226286 2.785829 2.138954 3.457207 16 H 4.589653 3.459709 2.138338 2.780230 4.233652 17 S 2.783058 2.416509 2.798504 3.148057 3.068474 18 O 3.158807 3.057159 3.916497 4.427734 4.118882 19 O 3.002600 2.978286 2.936240 2.545745 2.137176 6 7 8 9 10 6 C 0.000000 7 H 4.880420 0.000000 8 H 2.177285 4.740400 0.000000 9 H 3.430300 2.472331 2.491094 0.000000 10 C 4.224540 1.079472 4.551696 2.661651 0.000000 11 C 3.648699 4.048729 5.263095 4.666653 2.970191 12 H 2.148513 5.607222 4.298185 4.946851 4.662531 13 H 1.086900 5.938780 2.474803 4.303797 5.307926 14 H 4.003810 5.129480 5.883717 5.610760 4.050755 15 H 4.571009 3.765565 5.954156 4.955154 2.741308 16 H 4.922178 1.799617 5.530482 3.741202 1.079754 17 S 3.099062 4.056936 3.412486 2.865218 3.673270 18 O 3.727859 4.891660 3.336203 3.165696 4.746430 19 O 2.611733 4.692581 3.818789 3.789565 4.000507 11 12 13 14 15 11 C 0.000000 12 H 2.673385 0.000000 13 H 4.526840 2.511659 0.000000 14 H 1.080822 2.484861 4.697473 0.000000 15 H 1.080422 3.751810 5.508204 1.802342 0.000000 16 H 2.738418 4.947625 5.997993 3.766573 2.137286 17 S 4.241697 3.729865 3.832449 4.884675 4.821969 18 O 5.606650 4.773650 4.207634 6.235186 6.200957 19 O 3.472308 2.482793 3.265131 3.855145 4.259083 16 17 18 19 16 H 0.000000 17 S 4.420243 0.000000 18 O 5.612776 1.424081 0.000000 19 O 4.530877 1.439820 2.589953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5302625 0.9228784 0.8496362 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1782037349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000126 -0.000025 0.000076 Rot= 1.000000 0.000048 0.000015 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) = 0.313948646601E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-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=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.91D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.95D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.72D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.91D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.37D-08 Max=8.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.65D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106991 0.000233131 0.000525752 2 6 -0.003308690 0.000211806 0.004654164 3 6 -0.000758898 -0.000478235 0.001147275 4 6 -0.001089241 -0.000605373 0.001460708 5 6 -0.005051259 -0.001920405 0.005061225 6 6 -0.000428085 -0.000444062 0.000413560 7 1 -0.000007957 -0.000019421 -0.000028374 8 1 0.000150240 -0.000038422 -0.000144605 9 1 -0.000325410 0.000034401 0.000394444 10 6 0.000230527 -0.000233299 -0.000626195 11 6 0.000020561 0.000625120 -0.000682175 12 1 -0.000628490 -0.000219546 0.000587823 13 1 0.000170026 0.000051322 -0.000102326 14 1 -0.000076975 0.000058478 0.000011950 15 1 0.000182773 0.000100062 -0.000291442 16 1 0.000131668 -0.000000736 -0.000205916 17 16 0.005137561 -0.000614464 -0.005325305 18 8 0.000973027 0.001394133 -0.000073506 19 8 0.004571632 0.001865511 -0.006777057 ------------------------------------------------------------------- Cartesian Forces: Max 0.006777057 RMS 0.001987693 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 = 0.000002196 at pt 45 Maximum DWI gradient std dev = 0.010088089 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 = 0.30311 NET REACTION COORDINATE UP TO THIS POINT = 1.21234 # 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 0.521277 -0.359081 1.754485 2 6 0 0.098862 0.827480 1.231375 3 6 0 -1.112643 0.909451 0.390338 4 6 0 -1.623748 -0.382804 -0.143010 5 6 0 -0.820446 -1.589770 0.162954 6 6 0 0.056931 -1.607117 1.202987 7 1 0 -1.369191 3.020970 0.591532 8 1 0 1.294439 -0.395240 2.524577 9 1 0 0.521041 1.774131 1.574020 10 6 0 -1.725174 2.086182 0.185610 11 6 0 -2.782609 -0.503019 -0.807953 12 1 0 -1.040188 -2.486300 -0.417963 13 1 0 0.512268 -2.529922 1.553646 14 1 0 -3.152560 -1.444645 -1.188263 15 1 0 -3.442326 0.326021 -1.019021 16 1 0 -2.630426 2.196594 -0.392613 17 16 0 1.374630 0.367976 -0.802943 18 8 0 2.717220 0.503314 -0.351271 19 8 0 0.663894 -0.803786 -1.230535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363820 0.000000 3 C 2.477855 1.477094 0.000000 4 C 2.863946 2.514182 1.488493 0.000000 5 C 2.418220 2.798170 2.526498 1.481782 0.000000 6 C 1.441306 2.435124 2.891611 2.476961 1.360794 7 H 4.043646 2.715875 2.136541 3.491422 4.663017 8 H 1.091847 2.144020 3.471490 3.953732 3.387759 9 H 2.140832 1.091690 2.194925 3.492947 3.886712 10 C 3.672495 2.450523 1.342313 2.492823 3.785719 11 C 4.183595 3.772527 2.493945 1.341476 2.444130 12 H 3.418006 3.872840 3.491379 2.200190 1.090650 13 H 2.180131 3.398075 3.977802 3.471502 2.143370 14 H 4.830662 4.646391 3.492135 2.134789 2.699186 15 H 4.885883 4.225607 2.784620 2.139405 3.455659 16 H 4.590723 3.458442 2.138555 2.780107 4.233348 17 S 2.792357 2.444828 2.811342 3.160609 3.095817 18 O 3.162293 3.076630 3.922089 4.435379 4.142525 19 O 3.021331 3.006874 2.952710 2.567731 2.182395 6 7 8 9 10 6 C 0.000000 7 H 4.881280 0.000000 8 H 2.178686 4.743636 0.000000 9 H 3.433060 2.468373 2.491561 0.000000 10 C 4.225093 1.079503 4.554809 2.659048 0.000000 11 C 3.650466 4.046580 5.266849 4.666188 2.968046 12 H 2.145720 5.608685 4.299019 4.955472 4.662734 13 H 1.087135 5.939525 2.472118 4.304110 5.309057 14 H 4.005659 5.127358 5.887464 5.611245 4.048666 15 H 4.573745 3.762249 5.959384 4.952692 2.738231 16 H 4.923012 1.799681 5.534634 3.738698 1.079821 17 S 3.108228 4.063434 3.414868 2.890647 3.679436 18 O 3.734538 4.891444 3.331997 3.185110 4.746428 19 O 2.633586 4.699162 3.829538 3.812032 4.008120 11 12 13 14 15 11 C 0.000000 12 H 2.668618 0.000000 13 H 4.532295 2.509834 0.000000 14 H 1.080814 2.478007 4.703919 0.000000 15 H 1.080317 3.747091 5.514875 1.802184 0.000000 16 H 2.735613 4.945604 6.000367 3.763550 2.133216 17 S 4.247504 3.758516 3.833405 4.891780 4.821983 18 O 5.609758 4.802120 4.206072 6.240947 6.198172 19 O 3.485315 2.528839 3.279360 3.870118 4.264065 16 17 18 19 16 H 0.000000 17 S 4.421842 0.000000 18 O 5.609477 1.422981 0.000000 19 O 4.533976 1.435619 2.588003 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5223574 0.9173461 0.8469435 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7294117560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000162 -0.000027 0.000096 Rot= 1.000000 0.000055 0.000026 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) = 0.193603511474E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-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=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.70D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.29D-06 Max=8.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.32D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.60D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=3.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101838 0.000139723 0.000560134 2 6 -0.003293838 0.000081336 0.004570236 3 6 -0.000935858 -0.000519487 0.001377199 4 6 -0.001289645 -0.000610808 0.001665374 5 6 -0.004846599 -0.001744821 0.004989069 6 6 -0.000407884 -0.000402781 0.000496299 7 1 -0.000001742 -0.000018297 -0.000047198 8 1 0.000138816 -0.000033493 -0.000123302 9 1 -0.000352929 0.000022296 0.000424766 10 6 0.000246066 -0.000255881 -0.000712970 11 6 0.000011802 0.000679477 -0.000770435 12 1 -0.000645284 -0.000206910 0.000631056 13 1 0.000142541 0.000038029 -0.000082791 14 1 -0.000076423 0.000068260 -0.000009365 15 1 0.000196623 0.000105819 -0.000305677 16 1 0.000144741 -0.000003483 -0.000223808 17 16 0.005372787 -0.000593190 -0.005527661 18 8 0.001070823 0.001531858 -0.000022190 19 8 0.004424165 0.001722353 -0.006888737 ------------------------------------------------------------------- Cartesian Forces: Max 0.006888737 RMS 0.002001512 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= -0.0004015399 Current lowest Hessian eigenvalue = 0.0000626633 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001367 at pt 45 Maximum DWI gradient std dev = 0.007780539 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 = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 1.51547 # 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 0.521641 -0.358200 1.756437 2 6 0 0.087859 0.827342 1.246801 3 6 0 -1.116049 0.907554 0.395259 4 6 0 -1.628159 -0.384793 -0.137065 5 6 0 -0.836429 -1.595421 0.179929 6 6 0 0.055303 -1.608672 1.204430 7 1 0 -1.369043 3.020373 0.589193 8 1 0 1.300488 -0.396665 2.520571 9 1 0 0.506979 1.774772 1.590929 10 6 0 -1.724331 2.085368 0.183098 11 6 0 -2.782675 -0.500729 -0.810733 12 1 0 -1.065639 -2.494619 -0.393216 13 1 0 0.518141 -2.529491 1.551101 14 1 0 -3.155506 -1.441932 -1.189237 15 1 0 -3.435245 0.331291 -1.031677 16 1 0 -2.625052 2.196512 -0.402124 17 16 0 1.381446 0.367110 -0.810087 18 8 0 2.720050 0.507335 -0.351264 19 8 0 0.675042 -0.799334 -1.247904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361399 0.000000 3 C 2.477291 1.476804 0.000000 4 C 2.864908 2.515765 1.488551 0.000000 5 C 2.420836 2.803980 2.527733 1.480859 0.000000 6 C 1.444252 2.436600 2.891057 2.476193 1.358294 7 H 4.043749 2.713742 2.136732 3.491382 4.664411 8 H 1.091779 2.142698 3.472404 3.954762 3.388515 9 H 2.139434 1.091655 2.194519 3.494066 3.892797 10 C 3.672984 2.449107 1.342485 2.492679 3.786369 11 C 4.186787 3.773219 2.493054 1.341707 2.442874 12 H 3.421221 3.880160 3.492709 2.198502 1.090683 13 H 2.180981 3.397950 3.977414 3.472209 2.141835 14 H 4.834551 4.647935 3.491431 2.134806 2.697460 15 H 4.889369 4.224901 2.783324 2.139781 3.454569 16 H 4.592126 3.457378 2.138767 2.779782 4.232814 17 S 2.802211 2.473049 2.825318 3.174278 3.122600 18 O 3.166158 3.095907 3.928501 4.443950 4.165608 19 O 3.040428 3.035525 2.970094 2.590472 2.226434 6 7 8 9 10 6 C 0.000000 7 H 4.882144 0.000000 8 H 2.179833 4.746869 0.000000 9 H 3.435271 2.464641 2.491793 0.000000 10 C 4.225653 1.079526 4.557828 2.656540 0.000000 11 C 3.652743 4.044294 5.270733 4.665588 2.965753 12 H 2.143335 5.610020 4.300014 4.963634 4.662864 13 H 1.087340 5.940347 2.469996 4.304461 5.310088 14 H 4.008333 5.125078 5.891615 5.611622 4.046407 15 H 4.576849 3.758666 5.964524 4.950033 2.734903 16 H 4.923895 1.799727 5.538644 3.736274 1.079878 17 S 3.117795 4.069764 3.418068 2.917377 3.685740 18 O 3.741463 4.890858 3.328635 3.205650 4.746393 19 O 2.655757 4.705674 3.841189 3.835784 4.015752 11 12 13 14 15 11 C 0.000000 12 H 2.664232 0.000000 13 H 4.537567 2.507976 0.000000 14 H 1.080800 2.471709 4.710405 0.000000 15 H 1.080241 3.742784 5.521238 1.802053 0.000000 16 H 2.732566 4.943537 6.002487 3.760212 2.128802 17 S 4.253593 3.788337 3.835466 4.899012 4.821919 18 O 5.613135 4.831659 4.205913 6.246919 6.195289 19 O 3.498013 2.575744 3.294312 3.884517 4.268434 16 17 18 19 16 H 0.000000 17 S 4.423254 0.000000 18 O 5.605891 1.421985 0.000000 19 O 4.536635 1.432229 2.587161 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5143942 0.9116520 0.8441726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2728685317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000186 -0.000027 0.000107 Rot= 1.000000 0.000061 0.000037 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) = 0.749583266725E-03 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.54D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.91D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.69D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.96D-08 Max=5.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.58D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=3.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084230 0.000055170 0.000570680 2 6 -0.003158621 -0.000037486 0.004329853 3 6 -0.001068420 -0.000531936 0.001537332 4 6 -0.001428431 -0.000592349 0.001789426 5 6 -0.004510328 -0.001534107 0.004760788 6 6 -0.000395228 -0.000359949 0.000556949 7 1 0.000006317 -0.000016183 -0.000064863 8 1 0.000123778 -0.000028660 -0.000103439 9 1 -0.000360663 0.000009036 0.000431125 10 6 0.000257764 -0.000268229 -0.000760547 11 6 0.000015396 0.000694945 -0.000817237 12 1 -0.000629952 -0.000183559 0.000642049 13 1 0.000113528 0.000026513 -0.000063777 14 1 -0.000069440 0.000074048 -0.000031415 15 1 0.000201230 0.000104714 -0.000303330 16 1 0.000150564 -0.000006934 -0.000228776 17 16 0.005400142 -0.000578294 -0.005522501 18 8 0.001102047 0.001603332 0.000017785 19 8 0.004166086 0.001569927 -0.006740102 ------------------------------------------------------------------- Cartesian Forces: Max 0.006740102 RMS 0.001949968 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 = 0.000000810 at pt 45 Maximum DWI gradient std dev = 0.006320674 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 1.81861 # 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 0.521946 -0.357701 1.758495 2 6 0 0.076971 0.826896 1.261810 3 6 0 -1.119963 0.905554 0.400849 4 6 0 -1.633139 -0.386787 -0.130531 5 6 0 -0.851828 -1.600505 0.196562 6 6 0 0.053723 -1.610098 1.206239 7 1 0 -1.368540 3.019854 0.586086 8 1 0 1.306024 -0.397958 2.517069 9 1 0 0.492299 1.775010 1.608529 10 6 0 -1.723419 2.084509 0.180376 11 6 0 -2.782720 -0.498355 -0.813735 12 1 0 -1.091385 -2.502729 -0.367629 13 1 0 0.522965 -2.529298 1.549136 14 1 0 -3.158202 -1.438935 -1.191110 15 1 0 -3.427879 0.336681 -1.044584 16 1 0 -2.619381 2.196319 -0.412069 17 16 0 1.388508 0.366256 -0.817417 18 8 0 2.723015 0.511646 -0.351166 19 8 0 0.685873 -0.795152 -1.265416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359401 0.000000 3 C 2.476869 1.476513 0.000000 4 C 2.865948 2.517165 1.488577 0.000000 5 C 2.423108 2.808861 2.528629 1.480051 0.000000 6 C 1.446622 2.437739 2.890450 2.475672 1.356305 7 H 4.044300 2.712041 2.136906 3.491239 4.665452 8 H 1.091711 2.141615 3.473175 3.955830 3.389277 9 H 2.138183 1.091619 2.194045 3.495023 3.898004 10 C 3.673760 2.447956 1.342647 2.492411 3.786722 11 C 4.190104 3.773859 2.492176 1.341921 2.442085 12 H 3.424089 3.886712 3.493962 2.197027 1.090737 13 H 2.181665 3.397868 3.976932 3.472812 2.140600 14 H 4.838670 4.649425 3.490757 2.134868 2.696498 15 H 4.892907 4.224185 2.781972 2.140091 3.453863 16 H 4.593725 3.456516 2.138963 2.779275 4.232086 17 S 2.812537 2.501100 2.840325 3.188925 3.148874 18 O 3.170353 3.114903 3.935629 4.453307 4.188161 19 O 3.059783 3.064094 2.988291 2.613913 2.269470 6 7 8 9 10 6 C 0.000000 7 H 4.883019 0.000000 8 H 2.180783 4.750097 0.000000 9 H 3.437026 2.461249 2.491864 0.000000 10 C 4.226198 1.079542 4.560734 2.654207 0.000000 11 C 3.655363 4.041930 5.274672 4.664901 2.963370 12 H 2.141290 5.611177 4.301060 4.971148 4.662888 13 H 1.087518 5.941241 2.468337 4.304827 5.311022 14 H 4.011614 5.122706 5.896062 5.611914 4.044037 15 H 4.580143 3.754914 5.969498 4.947281 2.731412 16 H 4.924756 1.799758 5.542466 3.734015 1.079927 17 S 3.127748 4.075870 3.421932 2.944995 3.692164 18 O 3.748657 4.889823 3.325961 3.226855 4.746284 19 O 2.678214 4.711999 3.853511 3.860410 4.023362 11 12 13 14 15 11 C 0.000000 12 H 2.660289 0.000000 13 H 4.542625 2.506157 0.000000 14 H 1.080782 2.466072 4.716867 0.000000 15 H 1.080188 3.738947 5.527241 1.801946 0.000000 16 H 2.729337 4.941437 6.004342 3.756634 2.124146 17 S 4.259896 3.818803 3.838485 4.906214 4.821832 18 O 5.616689 4.861726 4.206983 6.252918 6.192329 19 O 3.510447 2.623069 3.309910 3.898319 4.272325 16 17 18 19 16 H 0.000000 17 S 4.424547 0.000000 18 O 5.602056 1.421069 0.000000 19 O 4.538921 1.429429 2.587184 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5064262 0.9058428 0.8413405 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8123779207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000199 -0.000027 0.000112 Rot= 1.000000 0.000065 0.000045 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) = -0.389767871866E-03 A.U. after 14 cycles NFock= 13 Conv=0.79D-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=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.47D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.56D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.61D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.56D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.02D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054673 -0.000011736 0.000563965 2 6 -0.002957831 -0.000132907 0.004012927 3 6 -0.001154041 -0.000521495 0.001628139 4 6 -0.001508896 -0.000559389 0.001843458 5 6 -0.004132297 -0.001328274 0.004459502 6 6 -0.000398156 -0.000322151 0.000597856 7 1 0.000015000 -0.000013949 -0.000079034 8 1 0.000108127 -0.000024570 -0.000086966 9 1 -0.000353421 -0.000003217 0.000420011 10 6 0.000266470 -0.000272005 -0.000770814 11 6 0.000028072 0.000677235 -0.000826371 12 1 -0.000594783 -0.000156160 0.000629401 13 1 0.000086668 0.000017349 -0.000047099 14 1 -0.000058524 0.000075721 -0.000050548 15 1 0.000198824 0.000098601 -0.000289786 16 1 0.000150570 -0.000010302 -0.000223534 17 16 0.005289043 -0.000562298 -0.005381606 18 8 0.001086216 0.001621229 0.000045027 19 8 0.003874285 0.001428317 -0.006444528 ------------------------------------------------------------------- Cartesian Forces: Max 0.006444528 RMS 0.001862071 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 = 0.000000453 at pt 45 Maximum DWI gradient std dev = 0.005505202 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 2.12177 # 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 0.522144 -0.357509 1.760636 2 6 0 0.066237 0.826174 1.276398 3 6 0 -1.124327 0.903487 0.407012 4 6 0 -1.638614 -0.388768 -0.123495 5 6 0 -0.866732 -1.605110 0.212907 6 6 0 0.052086 -1.611435 1.208379 7 1 0 -1.367636 3.019411 0.582278 8 1 0 1.311111 -0.399157 2.513951 9 1 0 0.477290 1.774871 1.626491 10 6 0 -1.722433 2.083615 0.177516 11 6 0 -2.782721 -0.495962 -0.816898 12 1 0 -1.117099 -2.510502 -0.341554 13 1 0 0.526850 -2.529313 1.547691 14 1 0 -3.160544 -1.435757 -1.193826 15 1 0 -3.420327 0.342060 -1.057544 16 1 0 -2.613505 2.196013 -0.422229 17 16 0 1.395779 0.365403 -0.824907 18 8 0 2.726069 0.516203 -0.350999 19 8 0 0.696490 -0.791152 -1.283033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357735 0.000000 3 C 2.476545 1.476230 0.000000 4 C 2.867019 2.518393 1.488574 0.000000 5 C 2.425067 2.812932 2.529247 1.479343 0.000000 6 C 1.448542 2.438599 2.889805 2.475332 1.354707 7 H 4.045168 2.710735 2.137066 3.491022 4.666212 8 H 1.091644 2.140720 3.473821 3.956906 3.390004 9 H 2.137066 1.091584 2.193540 3.495831 3.902421 10 C 3.674708 2.447047 1.342795 2.492049 3.786841 11 C 4.193445 3.774453 2.491322 1.342118 2.441664 12 H 3.426616 3.892487 3.495100 2.195741 1.090800 13 H 2.182223 3.397802 3.976387 3.473331 2.139596 14 H 4.842897 4.650856 3.490118 2.134963 2.696137 15 H 4.896388 4.223480 2.780601 2.140341 3.453457 16 H 4.595397 3.455837 2.139139 2.778624 4.231212 17 S 2.823273 2.528928 2.856238 3.204418 3.174734 18 O 3.174848 3.133562 3.943364 4.463316 4.210247 19 O 3.079344 3.092515 3.007229 2.638020 2.311715 6 7 8 9 10 6 C 0.000000 7 H 4.883887 0.000000 8 H 2.181578 4.753279 0.000000 9 H 3.438413 2.458254 2.491835 0.000000 10 C 4.226700 1.079550 4.563494 2.652100 0.000000 11 C 3.658164 4.039555 5.278579 4.664173 2.960960 12 H 2.139534 5.612145 4.302079 4.977921 4.662807 13 H 1.087673 5.942175 2.467040 4.305190 5.311850 14 H 4.015276 5.120311 5.900665 5.612144 4.041623 15 H 4.583471 3.751102 5.974235 4.944534 2.727862 16 H 4.925538 1.799780 5.546050 3.731974 1.079971 17 S 3.138097 4.081714 3.426323 2.973142 3.698695 18 O 3.756154 4.888300 3.323842 3.248341 4.746080 19 O 2.700973 4.718091 3.866329 3.885595 4.030964 11 12 13 14 15 11 C 0.000000 12 H 2.656806 0.000000 13 H 4.547423 2.504430 0.000000 14 H 1.080759 2.461120 4.723204 0.000000 15 H 1.080154 3.735587 5.532833 1.801858 0.000000 16 H 2.726010 4.939334 6.005924 3.752915 2.119370 17 S 4.266366 3.849547 3.842348 4.913284 4.821778 18 O 5.620348 4.891929 4.209128 6.258811 6.189322 19 O 3.522688 2.670515 3.326106 3.911545 4.275885 16 17 18 19 16 H 0.000000 17 S 4.425793 0.000000 18 O 5.598025 1.420211 0.000000 19 O 4.540947 1.427061 2.587867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4984852 0.8999543 0.8384553 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3503382951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000205 -0.000028 0.000112 Rot= 1.000000 0.000068 0.000052 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146599144068E-02 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=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.25D-06 Max=8.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.42D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.34D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.91D-09 Max=3.02D-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 0.000015005 -0.000060596 0.000546113 2 6 -0.002725900 -0.000202200 0.003665575 3 6 -0.001196149 -0.000494591 0.001657321 4 6 -0.001539349 -0.000518545 0.001840656 5 6 -0.003757718 -0.001143782 0.004131006 6 6 -0.000417138 -0.000290629 0.000624159 7 1 0.000023203 -0.000012177 -0.000088366 8 1 0.000092913 -0.000021277 -0.000073829 9 1 -0.000335959 -0.000013370 0.000397450 10 6 0.000271603 -0.000268994 -0.000748325 11 6 0.000044863 0.000633722 -0.000803525 12 1 -0.000549375 -0.000128963 0.000601247 13 1 0.000062844 0.000010370 -0.000032804 14 1 -0.000046054 0.000073735 -0.000064499 15 1 0.000191539 0.000089140 -0.000269611 16 1 0.000146244 -0.000012996 -0.000210949 17 16 0.005089851 -0.000537271 -0.005156000 18 8 0.001041090 0.001597429 0.000061434 19 8 0.003588487 0.001300996 -0.006077053 ------------------------------------------------------------------- Cartesian Forces: Max 0.006077053 RMS 0.001755440 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 = 0.000000230 at pt 45 Maximum DWI gradient std dev = 0.005155822 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 2.42494 # 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 0.522182 -0.357564 1.762848 2 6 0 0.055688 0.825215 1.290562 3 6 0 -1.129074 0.901384 0.413638 4 6 0 -1.644507 -0.390725 -0.116043 5 6 0 -0.881235 -1.609317 0.229011 6 6 0 0.050290 -1.612715 1.210831 7 1 0 -1.366313 3.019030 0.577890 8 1 0 1.315779 -0.400296 2.511127 9 1 0 0.462194 1.774386 1.644547 10 6 0 -1.721374 2.082697 0.174595 11 6 0 -2.782668 -0.493615 -0.820149 12 1 0 -1.142567 -2.517870 -0.315253 13 1 0 0.529858 -2.529507 1.546739 14 1 0 -3.162478 -1.432510 -1.197251 15 1 0 -3.412674 0.347308 -1.070410 16 1 0 -2.607506 2.195612 -0.432400 17 16 0 1.403229 0.364555 -0.832537 18 8 0 2.729178 0.520963 -0.350782 19 8 0 0.707001 -0.787274 -1.300751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356332 0.000000 3 C 2.476281 1.475960 0.000000 4 C 2.868079 2.519466 1.488550 0.000000 5 C 2.426751 2.816320 2.529651 1.478720 0.000000 6 C 1.450107 2.439239 2.889137 2.475114 1.353411 7 H 4.046224 2.709763 2.137214 3.490754 4.666756 8 H 1.091578 2.139973 3.474354 3.957955 3.390672 9 H 2.136072 1.091549 2.193035 3.496509 3.906148 10 C 3.675727 2.446343 1.342930 2.491625 3.786788 11 C 4.196716 3.775007 2.490508 1.342298 2.441511 12 H 3.428822 3.897522 3.496108 2.194624 1.090866 13 H 2.182682 3.397738 3.975801 3.473773 2.138771 14 H 4.847104 4.652217 3.489521 2.135079 2.696211 15 H 4.899723 4.222809 2.779250 2.140542 3.453268 16 H 4.597039 3.455313 2.139291 2.777874 4.230243 17 S 2.834382 2.556486 2.872924 3.220638 3.200286 18 O 3.179634 3.151845 3.951603 4.473858 4.231942 19 O 3.099105 3.120774 3.026858 2.662776 2.353385 6 7 8 9 10 6 C 0.000000 7 H 4.884715 0.000000 8 H 2.182245 4.756345 0.000000 9 H 3.439510 2.455674 2.491749 0.000000 10 C 4.227132 1.079553 4.566064 2.650242 0.000000 11 C 3.661000 4.037234 5.282365 4.663442 2.958589 12 H 2.138024 5.612935 4.303024 4.983928 4.662638 13 H 1.087809 5.943097 2.466021 4.305537 5.312556 14 H 4.019106 5.117963 5.905279 5.612330 4.039236 15 H 4.586705 3.747344 5.978678 4.941877 2.724355 16 H 4.926199 1.799795 5.549347 3.730173 1.080010 17 S 3.148871 4.087286 3.431142 3.001519 3.705330 18 O 3.763995 4.886289 3.322189 3.269805 4.745782 19 O 2.724090 4.723968 3.879533 3.911114 4.038612 11 12 13 14 15 11 C 0.000000 12 H 2.653764 0.000000 13 H 4.551906 2.502829 0.000000 14 H 1.080733 2.456820 4.729295 0.000000 15 H 1.080134 3.732679 5.537968 1.801788 0.000000 16 H 2.722678 4.937275 6.007228 3.749168 2.114611 17 S 4.272978 3.880339 3.846989 4.920177 4.821804 18 O 5.624067 4.922010 4.212240 6.264518 6.186305 19 O 3.534828 2.717917 3.342896 3.924272 4.279258 16 17 18 19 16 H 0.000000 17 S 4.427061 0.000000 18 O 5.593863 1.419399 0.000000 19 O 4.542862 1.425015 2.589039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4905879 0.8940114 0.8355181 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8880355147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000205 -0.000030 0.000112 Rot= 1.000000 0.000069 0.000057 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) = -0.247157916880E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-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=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=8.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.28D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.16D-08 Max=7.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.52D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.84D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032107 -0.000094299 0.000522559 2 6 -0.002483682 -0.000247556 0.003313243 3 6 -0.001201171 -0.000457233 0.001635790 4 6 -0.001529606 -0.000474224 0.001793947 5 6 -0.003406278 -0.000984701 0.003799560 6 6 -0.000449216 -0.000264721 0.000641218 7 1 0.000030096 -0.000011121 -0.000092474 8 1 0.000078388 -0.000018720 -0.000063217 9 1 -0.000312173 -0.000021088 0.000368083 10 6 0.000271891 -0.000260908 -0.000699170 11 6 0.000060813 0.000572276 -0.000755204 12 1 -0.000500216 -0.000104166 0.000564065 13 1 0.000041860 0.000005134 -0.000020293 14 1 -0.000033921 0.000068879 -0.000072413 15 1 0.000181112 0.000077700 -0.000246122 16 1 0.000138842 -0.000014717 -0.000193554 17 16 0.004838007 -0.000499565 -0.004881671 18 8 0.000979993 0.001542391 0.000069794 19 8 0.003327369 0.001186639 -0.005684141 ------------------------------------------------------------------- Cartesian Forces: Max 0.005684141 RMS 0.001640751 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 = 0.000000092 at pt 33 Maximum DWI gradient std dev = 0.005106083 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 2.72812 # 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 0.522008 -0.357817 1.765129 2 6 0 0.045350 0.824059 1.304290 3 6 0 -1.134133 0.899275 0.420618 4 6 0 -1.650746 -0.392646 -0.108262 5 6 0 -0.895420 -1.613196 0.244909 6 6 0 0.048241 -1.613961 1.213595 7 1 0 -1.364584 3.018687 0.573085 8 1 0 1.320027 -0.401400 2.508547 9 1 0 0.447206 1.773595 1.662475 10 6 0 -1.720252 2.081766 0.171699 11 6 0 -2.782564 -0.491376 -0.823413 12 1 0 -1.167664 -2.524812 -0.288914 13 1 0 0.532011 -2.529859 1.546288 14 1 0 -3.163999 -1.429308 -1.201197 15 1 0 -3.404993 0.352322 -1.083071 16 1 0 -2.601462 2.195140 -0.442398 17 16 0 1.410836 0.363728 -0.840290 18 8 0 2.732324 0.525880 -0.350527 19 8 0 0.717516 -0.783480 -1.318591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355141 0.000000 3 C 2.476044 1.475708 0.000000 4 C 2.869089 2.520400 1.488510 0.000000 5 C 2.428198 2.819140 2.529895 1.478171 0.000000 6 C 1.451392 2.439708 2.888455 2.474970 1.352350 7 H 4.047342 2.709052 2.137349 3.490461 4.667136 8 H 1.091514 2.139343 3.474781 3.958947 3.391270 9 H 2.135194 1.091514 2.192551 3.497073 3.909283 10 C 3.676727 2.445800 1.343049 2.491169 3.786615 11 C 4.199832 3.775524 2.489748 1.342460 2.441537 12 H 3.430736 3.901876 3.496988 2.193658 1.090929 13 H 2.183061 3.397671 3.975189 3.474140 2.138087 14 H 4.851168 4.653498 3.488973 2.135206 2.696570 15 H 4.902845 4.222191 2.777957 2.140704 3.453223 16 H 4.598569 3.454909 2.139420 2.777075 4.229231 17 S 2.845848 2.583733 2.890254 3.237476 3.225632 18 O 3.184716 3.169725 3.960249 4.484828 4.253318 19 O 3.119093 3.148887 3.047149 2.688180 2.394687 6 7 8 9 10 6 C 0.000000 7 H 4.885463 0.000000 8 H 2.182806 4.759217 0.000000 9 H 3.440378 2.453489 2.491638 0.000000 10 C 4.227471 1.079552 4.568399 2.648634 0.000000 11 C 3.663749 4.035024 5.285953 4.662741 2.956317 12 H 2.136728 5.613572 4.303866 4.989191 4.662411 13 H 1.087928 5.943951 2.465208 4.305858 5.313122 14 H 4.022910 5.115723 5.909761 5.612487 4.036940 15 H 4.589747 3.743745 5.982778 4.939381 2.720988 16 H 4.926712 1.799806 5.552312 3.728615 1.080045 17 S 3.160120 4.092602 3.436332 3.029875 3.712073 18 O 3.772227 4.883830 3.320954 3.291008 4.745412 19 O 2.747653 4.729699 3.893070 3.936808 4.046395 11 12 13 14 15 11 C 0.000000 12 H 2.651123 0.000000 13 H 4.556018 2.501376 0.000000 14 H 1.080708 2.453109 4.735016 0.000000 15 H 1.080124 3.730178 5.542608 1.801732 0.000000 16 H 2.719438 4.935310 6.008256 3.745510 2.110001 17 S 4.279730 3.911053 3.852393 4.926899 4.821958 18 O 5.627825 4.951810 4.216257 6.270009 6.183316 19 O 3.546983 2.765208 3.360325 3.936627 4.282593 16 17 18 19 16 H 0.000000 17 S 4.428422 0.000000 18 O 5.589646 1.418624 0.000000 19 O 4.544833 1.423218 2.590564 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4827426 0.8880295 0.8325244 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4259488192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000204 -0.000034 0.000114 Rot= 1.000000 0.000071 0.000060 0.000052 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) = -0.340416105757E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-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=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.19D-07 Max=3.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.02D-08 Max=7.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.50D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.78D-09 Max=2.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083689 -0.000116510 0.000497772 2 6 -0.002243320 -0.000273226 0.002969529 3 6 -0.001176547 -0.000414484 0.001575153 4 6 -0.001489163 -0.000429308 0.001714936 5 6 -0.003084480 -0.000849533 0.003477424 6 6 -0.000490196 -0.000243451 0.000653511 7 1 0.000035181 -0.000010769 -0.000091733 8 1 0.000064569 -0.000016770 -0.000054214 9 1 -0.000284920 -0.000026437 0.000335158 10 6 0.000265984 -0.000249273 -0.000630041 11 6 0.000071993 0.000500397 -0.000687975 12 1 -0.000451203 -0.000082571 0.000522445 13 1 0.000023255 0.000001160 -0.000008899 14 1 -0.000023403 0.000062054 -0.000074540 15 1 0.000168789 0.000065377 -0.000221475 16 1 0.000129299 -0.000015434 -0.000173365 17 16 0.004558184 -0.000449502 -0.004583685 18 8 0.000911938 0.001465043 0.000072768 19 8 0.003097728 0.001083237 -0.005292770 ------------------------------------------------------------------- Cartesian Forces: Max 0.005292770 RMS 0.001524517 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 = 0.000000013 at pt 22 Maximum DWI gradient std dev = 0.005223865 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 3.03130 # 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 0.521570 -0.358236 1.767487 2 6 0 0.035250 0.822744 1.317563 3 6 0 -1.139436 0.897180 0.427844 4 6 0 -1.657263 -0.394523 -0.100239 5 6 0 -0.909356 -1.616805 0.260624 6 6 0 0.045852 -1.615192 1.216689 7 1 0 -1.362487 3.018351 0.568046 8 1 0 1.323829 -0.402492 2.506194 9 1 0 0.432493 1.772535 1.680086 10 6 0 -1.719089 2.080827 0.168912 11 6 0 -2.782425 -0.489296 -0.826611 12 1 0 -1.192317 -2.531325 -0.262671 13 1 0 0.533292 -2.530354 1.546381 14 1 0 -3.165144 -1.426248 -1.205453 15 1 0 -3.397354 0.357022 -1.095441 16 1 0 -2.595452 2.194630 -0.452058 17 16 0 1.418583 0.362941 -0.848156 18 8 0 2.735495 0.530912 -0.350243 19 8 0 0.728143 -0.779744 -1.336588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354124 0.000000 3 C 2.475814 1.475475 0.000000 4 C 2.870023 2.521210 1.488460 0.000000 5 C 2.429440 2.821489 2.530024 1.477687 0.000000 6 C 1.452455 2.440045 2.887767 2.474860 1.351475 7 H 4.048416 2.708530 2.137469 3.490159 4.667388 8 H 1.091452 2.138805 3.475106 3.959857 3.391792 9 H 2.134422 1.091479 2.192103 3.497539 3.911912 10 C 3.677638 2.445378 1.343154 2.490707 3.786365 11 C 4.202726 3.776006 2.489054 1.342605 2.441668 12 H 3.432386 3.905617 3.497750 2.192825 1.090987 13 H 2.183374 3.397598 3.974561 3.474430 2.137516 14 H 4.854986 4.654686 3.488477 2.135336 2.697086 15 H 4.905703 4.221641 2.776754 2.140833 3.453265 16 H 4.599927 3.454594 2.139529 2.776272 4.228223 17 S 2.857677 2.610626 2.908101 3.254836 3.250859 18 O 3.190113 3.187172 3.969214 4.496138 4.274433 19 O 3.139366 3.176883 3.068085 2.714243 2.435808 6 7 8 9 10 6 C 0.000000 7 H 4.886091 0.000000 8 H 2.183275 4.761815 0.000000 9 H 3.441064 2.451661 2.491521 0.000000 10 C 4.227695 1.079548 4.570461 2.647261 0.000000 11 C 3.666315 4.032975 5.289277 4.662092 2.954198 12 H 2.135620 5.614086 4.304595 4.993749 4.662156 13 H 1.088033 5.944683 2.464546 4.306146 5.313533 14 H 4.026533 5.113642 5.913991 5.612623 4.034790 15 H 4.592520 3.740394 5.986502 4.937099 2.717842 16 H 4.927062 1.799814 5.554913 3.727284 1.080077 17 S 3.171906 4.097704 3.441879 3.057995 3.718944 18 O 3.780902 4.880990 3.320131 3.311749 4.745005 19 O 2.771772 4.735387 3.906934 3.962557 4.054423 11 12 13 14 15 11 C 0.000000 12 H 2.648840 0.000000 13 H 4.559713 2.500080 0.000000 14 H 1.080682 2.449914 4.740260 0.000000 15 H 1.080122 3.728035 5.546724 1.801688 0.000000 16 H 2.716378 4.933488 6.009016 3.742047 2.105657 17 S 4.286635 3.941620 3.858589 4.933499 4.822285 18 O 5.631624 4.981232 4.221165 6.275301 6.180404 19 O 3.559287 2.812384 3.378478 3.948778 4.286037 16 17 18 19 16 H 0.000000 17 S 4.429949 0.000000 18 O 5.585456 1.417882 0.000000 19 O 4.547041 1.421620 2.592326 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4749529 0.8820158 0.8294658 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9640157653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000203 -0.000039 0.000119 Rot= 1.000000 0.000071 0.000061 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.426446992753E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-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=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.15D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=7.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.48D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.70D-09 Max=2.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136861 -0.000130688 0.000475045 2 6 -0.002011611 -0.000283738 0.002641483 3 6 -0.001129555 -0.000370265 0.001486421 4 6 -0.001426396 -0.000385630 0.001613653 5 6 -0.002792552 -0.000734816 0.003170342 6 6 -0.000535816 -0.000225982 0.000664273 7 1 0.000038235 -0.000010948 -0.000086992 8 1 0.000051474 -0.000015317 -0.000046086 9 1 -0.000256151 -0.000029663 0.000300819 10 6 0.000252871 -0.000235369 -0.000547583 11 6 0.000075898 0.000424602 -0.000608032 12 1 -0.000404431 -0.000064259 0.000479335 13 1 0.000006657 -0.000001953 0.000001852 14 1 -0.000015189 0.000054114 -0.000071816 15 1 0.000155412 0.000053029 -0.000196917 16 1 0.000118275 -0.000015295 -0.000151894 17 16 0.004267456 -0.000389874 -0.004279181 18 8 0.000842559 0.001372879 0.000072539 19 8 0.002899727 0.000989174 -0.004917261 ------------------------------------------------------------------- Cartesian Forces: Max 0.004917261 RMS 0.001410737 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 = 0.000000039 at pt 70 Maximum DWI gradient std dev = 0.005418315 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 3.33447 # 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 0.520818 -0.358793 1.769941 2 6 0 0.025415 0.821303 1.330354 3 6 0 -1.144916 0.895120 0.435215 4 6 0 -1.663995 -0.396350 -0.092054 5 6 0 -0.923094 -1.620185 0.276167 6 6 0 0.043041 -1.616426 1.220143 7 1 0 -1.360086 3.017995 0.562957 8 1 0 1.327145 -0.403589 2.504083 9 1 0 0.418199 1.771246 1.697204 10 6 0 -1.717916 2.079886 0.166318 11 6 0 -2.782281 -0.487416 -0.829667 12 1 0 -1.216485 -2.537421 -0.236633 13 1 0 0.533659 -2.530986 1.547089 14 1 0 -3.165986 -1.423414 -1.209802 15 1 0 -3.389824 0.361347 -1.107444 16 1 0 -2.589560 2.194108 -0.461230 17 16 0 1.426459 0.362219 -0.856129 18 8 0 2.738687 0.536017 -0.349935 19 8 0 0.738987 -0.776051 -1.354783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353250 0.000000 3 C 2.475573 1.475262 0.000000 4 C 2.870862 2.521910 1.488405 0.000000 5 C 2.430505 2.823445 2.530071 1.477259 0.000000 6 C 1.453338 2.440283 2.887078 2.474757 1.350749 7 H 4.049359 2.708130 2.137573 3.489865 4.667540 8 H 1.091391 2.138341 3.475335 3.960670 3.392240 9 H 2.133749 1.091444 2.191698 3.497920 3.914105 10 C 3.678409 2.445039 1.343244 2.490263 3.786071 11 C 4.205350 3.776453 2.488432 1.342732 2.441846 12 H 3.433800 3.908809 3.498405 2.192112 1.091038 13 H 2.183632 3.397517 3.973925 3.474643 2.137038 14 H 4.858478 4.655769 3.488037 2.135462 2.697664 15 H 4.908265 4.221170 2.775665 2.140936 3.453347 16 H 4.601073 3.454339 2.139621 2.775506 4.227256 17 S 2.869893 2.637118 2.926350 3.272636 3.276037 18 O 3.195857 3.204154 3.978416 4.507707 4.295329 19 O 3.160000 3.204790 3.089659 2.740981 2.476907 6 7 8 9 10 6 C 0.000000 7 H 4.886565 0.000000 8 H 2.183667 4.764076 0.000000 9 H 3.441606 2.450142 2.491414 0.000000 10 C 4.227794 1.079543 4.572220 2.646102 0.000000 11 C 3.668628 4.031123 5.292287 4.661513 2.952270 12 H 2.134675 5.614501 4.305209 4.997652 4.661902 13 H 1.088126 5.945248 2.463996 4.306397 5.313780 14 H 4.029857 5.111758 5.917873 5.612745 4.032831 15 H 4.594977 3.737359 5.989829 4.935068 2.714981 16 H 4.927248 1.799821 5.557129 3.726158 1.080105 17 S 3.184303 4.102656 3.447804 3.085685 3.725973 18 O 3.790074 4.877861 3.319748 3.331851 4.744613 19 O 2.796572 4.741162 3.921161 3.988263 4.062818 11 12 13 14 15 11 C 0.000000 12 H 2.646871 0.000000 13 H 4.562960 2.498942 0.000000 14 H 1.080659 2.447167 4.744949 0.000000 15 H 1.080124 3.726201 5.550302 1.801653 0.000000 16 H 2.713570 4.931850 6.009522 3.738862 2.101672 17 S 4.293725 3.972007 3.865641 4.940053 4.822836 18 O 5.635481 5.010214 4.226979 6.280438 6.177619 19 O 3.571888 2.859467 3.397472 3.960923 4.289747 16 17 18 19 16 H 0.000000 17 S 4.431724 0.000000 18 O 5.581386 1.417173 0.000000 19 O 4.549670 1.420187 2.594232 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4672207 0.8759721 0.8263312 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5018537378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000204 -0.000046 0.000128 Rot= 1.000000 0.000072 0.000061 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505511048459E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-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=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.23D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.11D-07 Max=3.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.80D-08 Max=7.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.62D-09 Max=2.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189080 -0.000139665 0.000456433 2 6 -0.001792195 -0.000283082 0.002332713 3 6 -0.001066727 -0.000327369 0.001379330 4 6 -0.001348313 -0.000344306 0.001498521 5 6 -0.002528134 -0.000636878 0.002880554 6 6 -0.000582236 -0.000211664 0.000675392 7 1 0.000039269 -0.000011426 -0.000079316 8 1 0.000039168 -0.000014277 -0.000038357 9 1 -0.000227153 -0.000031062 0.000266460 10 6 0.000232151 -0.000220218 -0.000457865 11 6 0.000071484 0.000350069 -0.000520843 12 1 -0.000360877 -0.000049002 0.000436485 13 1 -0.000008165 -0.000004499 0.000012206 14 1 -0.000009499 0.000045804 -0.000065486 15 1 0.000141511 0.000041308 -0.000173159 16 1 0.000106215 -0.000014538 -0.000130252 17 16 0.003977460 -0.000324631 -0.003979604 18 8 0.000775121 0.001272077 0.000070738 19 8 0.002730000 0.000903360 -0.004563953 ------------------------------------------------------------------- Cartesian Forces: Max 0.004563953 RMS 0.001301839 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 = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.005628778 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 3.63765 # 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 0.519706 -0.359472 1.772522 2 6 0 0.015878 0.819762 1.342627 3 6 0 -1.150513 0.893106 0.442636 4 6 0 -1.670886 -0.398122 -0.083784 5 6 0 -0.936666 -1.623371 0.291535 6 6 0 0.039739 -1.617678 1.223997 7 1 0 -1.357465 3.017593 0.557992 8 1 0 1.329923 -0.404708 2.502254 9 1 0 0.404459 1.769765 1.713663 10 6 0 -1.716776 2.078944 0.163991 11 6 0 -2.782173 -0.485764 -0.832507 12 1 0 -1.240130 -2.543113 -0.210898 13 1 0 0.533058 -2.531754 1.548499 14 1 0 -3.166621 -1.420864 -1.214038 15 1 0 -3.382474 0.365257 -1.119002 16 1 0 -2.583879 2.193595 -0.469778 17 16 0 1.434458 0.361580 -0.864206 18 8 0 2.741900 0.541156 -0.349604 19 8 0 0.750141 -0.772390 -1.373214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352496 0.000000 3 C 2.475314 1.475070 0.000000 4 C 2.871595 2.522511 1.488346 0.000000 5 C 2.431415 2.825072 2.530062 1.476881 0.000000 6 C 1.454073 2.440442 2.886392 2.474640 1.350143 7 H 4.050114 2.707801 2.137658 3.489587 4.667613 8 H 1.091333 2.137938 3.475473 3.961375 3.392616 9 H 2.133166 1.091407 2.191342 3.498229 3.915920 10 C 3.679008 2.444752 1.343320 2.489851 3.785759 11 C 4.207675 3.776863 2.487888 1.342842 2.442031 12 H 3.435006 3.911511 3.498962 2.191505 1.091080 13 H 2.183843 3.397428 3.973286 3.474780 2.136634 14 H 4.861594 4.656741 3.487652 2.135579 2.698232 15 H 4.910514 4.220780 2.774705 2.141018 3.453438 16 H 4.601989 3.454123 2.139698 2.774806 4.226362 17 S 2.882537 2.663158 2.944899 3.290800 3.301211 18 O 3.201983 3.220631 3.987780 4.519467 4.316026 19 O 3.181078 3.232628 3.111860 2.768408 2.518109 6 7 8 9 10 6 C 0.000000 7 H 4.886868 0.000000 8 H 2.183990 4.765958 0.000000 9 H 3.442029 2.448883 2.491323 0.000000 10 C 4.227762 1.079538 4.573661 2.645130 0.000000 11 C 3.670644 4.029490 5.294954 4.661010 2.950561 12 H 2.133874 5.614838 4.305710 5.000952 4.661668 13 H 1.088209 5.945623 2.463527 4.306608 5.313864 14 H 4.032802 5.110092 5.921344 5.612856 4.031088 15 H 4.597088 3.734683 5.992748 4.933305 2.712443 16 H 4.927276 1.799826 5.558957 3.725213 1.080127 17 S 3.197388 4.107540 3.454154 3.112762 3.733202 18 O 3.799797 4.874553 3.319855 3.351147 4.744298 19 O 2.822178 4.747161 3.935809 4.013834 4.071706 11 12 13 14 15 11 C 0.000000 12 H 2.645180 0.000000 13 H 4.565743 2.497959 0.000000 14 H 1.080638 2.444811 4.749032 0.000000 15 H 1.080129 3.724635 5.553343 1.801625 0.000000 16 H 2.711063 4.930424 6.009796 3.736017 2.098110 17 S 4.301043 4.002184 3.873635 4.946657 4.823667 18 O 5.639427 5.038702 4.233739 6.285490 6.175020 19 O 3.584935 2.906478 3.417439 3.973270 4.293876 16 17 18 19 16 H 0.000000 17 S 4.433834 0.000000 18 O 5.577537 1.416498 0.000000 19 O 4.552906 1.418897 2.596206 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4595489 0.8698963 0.8231078 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0389450068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000208 -0.000053 0.000142 Rot= 1.000000 0.000072 0.000060 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.577979750727E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-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=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.07D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.69D-08 Max=6.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.43D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.56D-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 -0.000238256 -0.000145547 0.000442832 2 6 -0.001586928 -0.000274481 0.002045106 3 6 -0.000993641 -0.000287584 0.001262046 4 6 -0.001260526 -0.000305974 0.001376409 5 6 -0.002288163 -0.000552527 0.002608517 6 6 -0.000626181 -0.000199958 0.000687529 7 1 0.000038450 -0.000011987 -0.000069787 8 1 0.000027759 -0.000013590 -0.000030775 9 1 -0.000198777 -0.000030937 0.000233006 10 6 0.000204118 -0.000204568 -0.000366099 11 6 0.000058928 0.000280558 -0.000431075 12 1 -0.000320890 -0.000036476 0.000394864 13 1 -0.000021311 -0.000006661 0.000022208 14 1 -0.000006209 0.000037697 -0.000056815 15 1 0.000127428 0.000030683 -0.000150580 16 1 0.000093468 -0.000013408 -0.000109229 17 16 0.003695942 -0.000257854 -0.003692319 18 8 0.000711300 0.001167602 0.000068488 19 8 0.002583490 0.000825009 -0.004234327 ------------------------------------------------------------------- Cartesian Forces: Max 0.004234327 RMS 0.001199222 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005813042 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 3.94082 # 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 0.518193 -0.360264 1.775265 2 6 0 0.006673 0.818145 1.354341 3 6 0 -1.156169 0.891148 0.450023 4 6 0 -1.677883 -0.399836 -0.075498 5 6 0 -0.950087 -1.626382 0.306711 6 6 0 0.035885 -1.618962 1.228295 7 1 0 -1.354724 3.017125 0.553305 8 1 0 1.332108 -0.405866 2.500764 9 1 0 0.391400 1.768131 1.729305 10 6 0 -1.715722 2.078002 0.162000 11 6 0 -2.782147 -0.484355 -0.835064 12 1 0 -1.263215 -2.548413 -0.185565 13 1 0 0.531426 -2.532663 1.550707 14 1 0 -3.167158 -1.418635 -1.217980 15 1 0 -3.375380 0.368732 -1.130035 16 1 0 -2.578511 2.193103 -0.477580 17 16 0 1.442573 0.361045 -0.872388 18 8 0 2.745133 0.546295 -0.349249 19 8 0 0.761688 -0.768758 -1.391913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351843 0.000000 3 C 2.475033 1.474897 0.000000 4 C 2.872219 2.523023 1.488287 0.000000 5 C 2.432191 2.826417 2.530013 1.476546 0.000000 6 C 1.454688 2.440539 2.885715 2.474500 1.349635 7 H 4.050650 2.707503 2.137726 3.489334 4.667623 8 H 1.091276 2.137585 3.475529 3.961970 3.392925 9 H 2.132663 1.091369 2.191034 3.498475 3.917407 10 C 3.679422 2.444496 1.343383 2.489481 3.785445 11 C 4.209686 3.777236 2.487420 1.342937 2.442195 12 H 3.436025 3.913775 3.499430 2.190992 1.091112 13 H 2.184014 3.397328 3.972652 3.474844 2.136293 14 H 4.864307 4.657598 3.487321 2.135686 2.698749 15 H 4.912445 4.220471 2.773878 2.141084 3.453515 16 H 4.602670 3.453928 2.139764 2.774190 4.225558 17 S 2.895658 2.688693 2.963654 3.309263 3.326404 18 O 3.208531 3.236555 3.997240 4.531355 4.336527 19 O 3.202682 3.260401 3.134676 2.796526 2.559496 6 7 8 9 10 6 C 0.000000 7 H 4.886994 0.000000 8 H 2.184255 4.767445 0.000000 9 H 3.442353 2.447838 2.491253 0.000000 10 C 4.227606 1.079534 4.574788 2.644320 0.000000 11 C 3.672341 4.028085 5.297263 4.660587 2.949079 12 H 2.133200 5.615115 4.306108 5.003701 4.661467 13 H 1.088282 5.945798 2.463120 4.306777 5.313794 14 H 4.035329 5.108653 5.924369 5.612958 4.029576 15 H 4.598845 3.732381 5.995260 4.931812 2.710244 16 H 4.927161 1.799831 5.560405 3.724421 1.080146 17 S 3.211241 4.112449 3.460999 3.139055 3.740686 18 O 3.810119 4.871184 3.320516 3.369471 4.744127 19 O 2.848706 4.753523 3.950949 4.039173 4.081206 11 12 13 14 15 11 C 0.000000 12 H 2.643735 0.000000 13 H 4.568066 2.497123 0.000000 14 H 1.080619 2.442801 4.752494 0.000000 15 H 1.080135 3.723305 5.555862 1.801603 0.000000 16 H 2.708882 4.929224 6.009868 3.733544 2.095000 17 S 4.308637 4.032116 3.882670 4.953414 4.824843 18 O 5.643499 5.066643 4.241499 6.290535 6.172669 19 O 3.598573 2.953418 3.438516 3.986028 4.298581 16 17 18 19 16 H 0.000000 17 S 4.436375 0.000000 18 O 5.574014 1.415858 0.000000 19 O 4.556923 1.417732 2.598185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4519421 0.8637850 0.8197822 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5747893266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000216 -0.000061 0.000160 Rot= 1.000000 0.000072 0.000058 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.644286424813E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-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=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.03D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.57D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-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 -0.000282748 -0.000149694 0.000434169 2 6 -0.001396750 -0.000260454 0.001779730 3 6 -0.000914863 -0.000251874 0.001141128 4 6 -0.001167458 -0.000270899 0.001252681 5 6 -0.002069664 -0.000479262 0.002353924 6 6 -0.000665000 -0.000190368 0.000700304 7 1 0.000036054 -0.000012454 -0.000059350 8 1 0.000017352 -0.000013196 -0.000023270 9 1 -0.000171609 -0.000029591 0.000201108 10 6 0.000169732 -0.000188917 -0.000276487 11 6 0.000039326 0.000218466 -0.000342556 12 1 -0.000284503 -0.000026389 0.000354983 13 1 -0.000032809 -0.000008532 0.000031746 14 1 -0.000004989 0.000030209 -0.000046917 15 1 0.000113403 0.000021442 -0.000129400 16 1 0.000080342 -0.000012112 -0.000089395 17 16 0.003427860 -0.000193161 -0.003421795 18 8 0.000651738 0.001063314 0.000066461 19 8 0.002454586 0.000753471 -0.003927063 ------------------------------------------------------------------- Cartesian Forces: Max 0.003927063 RMS 0.001103588 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 = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005940857 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 4.24399 # 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 0.516247 -0.361163 1.778211 2 6 0 -0.002164 0.816473 1.365452 3 6 0 -1.161833 0.889253 0.457304 4 6 0 -1.684938 -0.401488 -0.067263 5 6 0 -0.963355 -1.629235 0.321666 6 6 0 0.031432 -1.620291 1.233082 7 1 0 -1.351970 3.016580 0.549022 8 1 0 1.333647 -0.407079 2.499678 9 1 0 0.379139 1.766382 1.743979 10 6 0 -1.714814 2.077057 0.160402 11 6 0 -2.782254 -0.483193 -0.837274 12 1 0 -1.285695 -2.553331 -0.160743 13 1 0 0.528708 -2.533719 1.553809 14 1 0 -3.167711 -1.416743 -1.221475 15 1 0 -3.368620 0.371770 -1.140459 16 1 0 -2.573563 2.192633 -0.484530 17 16 0 1.450804 0.360627 -0.880681 18 8 0 2.748389 0.551403 -0.348866 19 8 0 0.773692 -0.765151 -1.410893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351276 0.000000 3 C 2.474731 1.474742 0.000000 4 C 2.872737 2.523457 1.488228 0.000000 5 C 2.432849 2.827520 2.529935 1.476249 0.000000 6 C 1.455202 2.440588 2.885052 2.474329 1.349208 7 H 4.050961 2.707213 2.137775 3.489106 4.667580 8 H 1.091222 2.137274 3.475513 3.962458 3.393172 9 H 2.132233 1.091330 2.190773 3.498667 3.918607 10 C 3.679655 2.444256 1.343434 2.489158 3.785141 11 C 4.211386 3.777571 2.487027 1.343017 2.442325 12 H 3.436879 3.915649 3.499815 2.190562 1.091135 13 H 2.184150 3.397219 3.972027 3.474841 2.136006 14 H 4.866612 4.658341 3.487042 2.135782 2.699189 15 H 4.914064 4.220235 2.773183 2.141135 3.453567 16 H 4.603129 3.453743 2.139820 2.773667 4.224854 17 S 2.909310 2.713673 2.982536 3.327965 3.351620 18 O 3.215539 3.251875 4.006731 4.543313 4.356816 19 O 3.224882 3.288097 3.158080 2.825324 2.601102 6 7 8 9 10 6 C 0.000000 7 H 4.886952 0.000000 8 H 2.184470 4.768546 0.000000 9 H 3.442596 2.446969 2.491204 0.000000 10 C 4.227339 1.079530 4.575615 2.643648 0.000000 11 C 3.673717 4.026901 5.299216 4.660243 2.947823 12 H 2.132636 5.615341 4.306412 5.005952 4.661305 13 H 1.088348 5.945785 2.462761 4.306902 5.313589 14 H 4.037425 5.107438 5.926940 5.613052 4.028291 15 H 4.600256 3.730448 5.997376 4.930581 2.708379 16 H 4.926924 1.799835 5.561500 3.723761 1.080159 17 S 3.225933 4.117484 3.468418 3.164404 3.748483 18 O 3.821082 4.867879 3.321805 3.386668 4.744171 19 O 2.876250 4.760377 3.966652 4.064179 4.091427 11 12 13 14 15 11 C 0.000000 12 H 2.642509 0.000000 13 H 4.569947 2.496424 0.000000 14 H 1.080604 2.441099 4.755350 0.000000 15 H 1.080142 3.722181 5.557887 1.801585 0.000000 16 H 2.707032 4.928246 6.009769 3.731447 2.092344 17 S 4.316561 4.061759 3.892845 4.960430 4.826433 18 O 5.647738 5.093976 4.250310 6.295656 6.170631 19 O 3.612934 3.000255 3.460824 3.999388 4.304006 16 17 18 19 16 H 0.000000 17 S 4.439449 0.000000 18 O 5.570926 1.415256 0.000000 19 O 4.561880 1.416680 2.600124 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4444078 0.8576357 0.8163415 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1090211943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000228 -0.000069 0.000183 Rot= 1.000000 0.000072 0.000055 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704892744807E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-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=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.99D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.44D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.37D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000321378 -0.000152858 0.000429638 2 6 -0.001222168 -0.000242954 0.001537281 3 6 -0.000834053 -0.000220588 0.001021589 4 6 -0.001072501 -0.000239132 0.001131331 5 6 -0.001870107 -0.000415243 0.002116253 6 6 -0.000696631 -0.000182366 0.000712583 7 1 0.000032418 -0.000012712 -0.000048765 8 1 0.000008045 -0.000013040 -0.000015888 9 1 -0.000146090 -0.000027341 0.000171250 10 6 0.000130525 -0.000173554 -0.000192200 11 6 0.000014349 0.000165019 -0.000258313 12 1 -0.000251598 -0.000018418 0.000317135 13 1 -0.000042646 -0.000010131 0.000040616 14 1 -0.000005395 0.000023594 -0.000036694 15 1 0.000099629 0.000013725 -0.000109769 16 1 0.000067156 -0.000010798 -0.000071137 17 16 0.003176132 -0.000133355 -0.003170451 18 8 0.000596459 0.000962073 0.000064961 19 8 0.002337852 0.000688080 -0.003639420 ------------------------------------------------------------------- Cartesian Forces: Max 0.003639420 RMS 0.001015146 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 = 0.000000074 at pt 69 Maximum DWI gradient std dev = 0.005994471 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 4.54715 # 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 0.513843 -0.362167 1.781400 2 6 0 -0.010596 0.814765 1.375923 3 6 0 -1.167459 0.887426 0.464415 4 6 0 -1.692006 -0.403075 -0.059136 5 6 0 -0.976456 -1.631938 0.336360 6 6 0 0.026348 -1.621675 1.238397 7 1 0 -1.349317 3.015950 0.545245 8 1 0 1.334494 -0.408362 2.499067 9 1 0 0.367781 1.764556 1.757553 10 6 0 -1.714113 2.076107 0.159243 11 6 0 -2.782547 -0.482269 -0.839087 12 1 0 -1.307518 -2.557876 -0.136549 13 1 0 0.524865 -2.534930 1.557887 14 1 0 -3.168391 -1.415185 -1.224403 15 1 0 -3.362272 0.374383 -1.150191 16 1 0 -2.569141 2.192181 -0.490540 17 16 0 1.459151 0.360337 -0.889089 18 8 0 2.751666 0.556454 -0.348449 19 8 0 0.786196 -0.761574 -1.430148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350784 0.000000 3 C 2.474411 1.474604 0.000000 4 C 2.873155 2.523820 1.488170 0.000000 5 C 2.433404 2.828415 2.529837 1.475986 0.000000 6 C 1.455632 2.440597 2.884407 2.474129 1.348848 7 H 4.051064 2.706920 2.137808 3.488904 4.667497 8 H 1.091168 2.136998 3.475435 3.962845 3.393366 9 H 2.131867 1.091291 2.190554 3.498815 3.919559 10 C 3.679724 2.444026 1.343475 2.488880 3.784853 11 C 4.212786 3.777867 2.486703 1.343084 2.442413 12 H 3.437590 3.917178 3.500125 2.190203 1.091148 13 H 2.184257 3.397100 3.971418 3.474778 2.135764 14 H 4.868527 4.658974 3.486811 2.135866 2.699545 15 H 4.915385 4.220061 2.772611 2.141175 3.453589 16 H 4.603390 3.453565 2.139869 2.773234 4.224251 17 S 2.923548 2.738054 3.001479 3.346851 3.376842 18 O 3.223039 3.266540 4.016196 4.555285 4.376862 19 O 3.247729 3.315683 3.182033 2.854764 2.642920 6 7 8 9 10 6 C 0.000000 7 H 4.886765 0.000000 8 H 2.184643 4.769295 0.000000 9 H 3.442769 2.446242 2.491175 0.000000 10 C 4.226981 1.079527 4.576174 2.643093 0.000000 11 C 3.674789 4.025924 5.300827 4.659971 2.946778 12 H 2.132169 5.615526 4.306636 5.007761 4.661181 13 H 1.088407 5.945609 2.462440 4.306986 5.313275 14 H 4.039106 5.106432 5.929073 5.613139 4.027223 15 H 4.601341 3.728857 5.999116 4.929590 2.706827 16 H 4.926589 1.799839 5.562279 3.723211 1.080169 17 S 3.241525 4.122753 3.476498 3.188673 3.756657 18 O 3.832713 4.864758 3.323793 3.402598 4.744500 19 O 2.904870 4.767838 3.982979 4.088746 4.102455 11 12 13 14 15 11 C 0.000000 12 H 2.641480 0.000000 13 H 4.571419 2.495849 0.000000 14 H 1.080591 2.439676 4.757636 0.000000 15 H 1.080148 3.721240 5.559462 1.801569 0.000000 16 H 2.705496 4.927478 6.009534 3.729711 2.090116 17 S 4.324868 4.091056 3.904248 4.967802 4.828509 18 O 5.652184 5.120637 4.260214 6.300931 6.168970 19 O 3.628125 3.046922 3.484457 4.013514 4.310285 16 17 18 19 16 H 0.000000 17 S 4.443156 0.000000 18 O 5.568374 1.414690 0.000000 19 O 4.567911 1.415731 2.601988 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4369559 0.8514477 0.8127743 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6414906380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000243 -0.000077 0.000208 Rot= 1.000000 0.000072 0.000051 0.000052 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) = -0.760264755814E-02 A.U. after 13 cycles NFock= 12 Conv=0.95D-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=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.95D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.30D-08 Max=6.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.35D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-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 -0.000353389 -0.000155273 0.000427988 2 6 -0.001063471 -0.000223537 0.001318231 3 6 -0.000754077 -0.000193630 0.000907080 4 6 -0.000978256 -0.000210568 0.001015193 5 6 -0.001687448 -0.000359102 0.001895067 6 6 -0.000719604 -0.000175397 0.000722774 7 1 0.000027904 -0.000012708 -0.000038585 8 1 -0.000000105 -0.000013051 -0.000008752 9 1 -0.000122572 -0.000024512 0.000143800 10 6 0.000088419 -0.000158630 -0.000115439 11 6 -0.000014042 0.000120519 -0.000180639 12 1 -0.000221995 -0.000012315 0.000281501 13 1 -0.000050800 -0.000011428 0.000048560 14 1 -0.000006953 0.000017969 -0.000026816 15 1 0.000086278 0.000007552 -0.000091801 16 1 0.000054255 -0.000009550 -0.000054699 17 16 0.002942204 -0.000080299 -0.002939267 18 8 0.000545158 0.000865864 0.000064009 19 8 0.002228496 0.000628094 -0.003368206 ------------------------------------------------------------------- Cartesian Forces: Max 0.003368206 RMS 0.000933759 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 = 0.000000068 at pt 69 Maximum DWI gradient std dev = 0.005963271 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 4.85030 # 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 0.510966 -0.363275 1.784870 2 6 0 -0.018598 0.813035 1.385724 3 6 0 -1.173007 0.885668 0.471307 4 6 0 -1.699045 -0.404597 -0.051168 5 6 0 -0.989364 -1.634500 0.350744 6 6 0 0.020619 -1.623122 1.244264 7 1 0 -1.346873 3.015238 0.542049 8 1 0 1.334617 -0.409729 2.498996 9 1 0 0.357406 1.762689 1.769923 10 6 0 -1.713677 2.075151 0.158555 11 6 0 -2.783072 -0.481569 -0.840463 12 1 0 -1.328629 -2.562058 -0.113100 13 1 0 0.519876 -2.536299 1.563001 14 1 0 -3.169299 -1.413942 -1.226678 15 1 0 -3.356413 0.376596 -1.159154 16 1 0 -2.565344 2.191736 -0.495546 17 16 0 1.467615 0.360178 -0.897622 18 8 0 2.754963 0.561425 -0.347992 19 8 0 0.799220 -0.758030 -1.449649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350356 0.000000 3 C 2.474080 1.474481 0.000000 4 C 2.873481 2.524122 1.488113 0.000000 5 C 2.433869 2.829133 2.529724 1.475751 0.000000 6 C 1.455991 2.440576 2.883788 2.473903 1.348545 7 H 4.050990 2.706621 2.137826 3.488725 4.667383 8 H 1.091116 2.136754 3.475307 3.963139 3.393514 9 H 2.131555 1.091252 2.190372 3.498927 3.920299 10 C 3.679655 2.443803 1.343506 2.488644 3.784584 11 C 4.213912 3.778124 2.486440 1.343139 2.442460 12 H 3.438175 3.918406 3.500367 2.189905 1.091154 13 H 2.184339 3.396972 3.970832 3.474667 2.135560 14 H 4.870079 4.659505 3.486623 2.135941 2.699819 15 H 4.916432 4.219939 2.772150 2.141205 3.453580 16 H 4.603484 3.453391 2.139911 2.772885 4.223742 17 S 2.938422 2.761807 3.020430 3.365874 3.402044 18 O 3.231052 3.280506 4.025586 4.567220 4.396624 19 O 3.271244 3.343113 3.206477 2.884786 2.684892 6 7 8 9 10 6 C 0.000000 7 H 4.886463 0.000000 8 H 2.184780 4.769741 0.000000 9 H 3.442885 2.445632 2.491163 0.000000 10 C 4.226555 1.079526 4.576504 2.642635 0.000000 11 C 3.675583 4.025129 5.302123 4.659764 2.945922 12 H 2.131785 5.615673 4.306791 5.009184 4.661091 13 H 1.088459 5.945305 2.462151 4.307030 5.312881 14 H 4.040407 5.105611 5.930797 5.613220 4.026348 15 H 4.602133 3.727569 6.000510 4.928812 2.705555 16 H 4.926184 1.799843 5.562787 3.722754 1.080175 17 S 3.258060 4.128358 3.485321 3.211759 3.765271 18 O 3.845018 4.861937 3.326540 3.417145 4.745177 19 O 2.934582 4.775994 3.999970 4.112768 4.114351 11 12 13 14 15 11 C 0.000000 12 H 2.640624 0.000000 13 H 4.572529 2.495385 0.000000 14 H 1.080580 2.438502 4.759412 0.000000 15 H 1.080153 3.720460 5.560638 1.801554 0.000000 16 H 2.704243 4.926894 6.009202 3.728301 2.088276 17 S 4.333606 4.119942 3.916945 4.975616 4.831140 18 O 5.656871 5.146557 4.271230 6.306429 6.167744 19 O 3.644222 3.093319 3.509463 4.028533 4.317528 16 17 18 19 16 H 0.000000 17 S 4.447587 0.000000 18 O 5.566449 1.414163 0.000000 19 O 4.575120 1.414876 2.603755 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4295990 0.8452234 0.8090709 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1722992662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000262 -0.000084 0.000235 Rot= 1.000000 0.000071 0.000047 0.000052 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) = -0.810855357298E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-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=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.91D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.14D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-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 -0.000378408 -0.000156802 0.000427750 2 6 -0.000920803 -0.000203454 0.001122819 3 6 -0.000677126 -0.000170622 0.000800120 4 6 -0.000886754 -0.000185011 0.000906119 5 6 -0.001520075 -0.000309864 0.001690136 6 6 -0.000733039 -0.000168913 0.000729098 7 1 0.000022876 -0.000012430 -0.000029163 8 1 -0.000007075 -0.000013150 -0.000002014 9 1 -0.000101334 -0.000021430 0.000119028 10 6 0.000045519 -0.000144228 -0.000047569 11 6 -0.000043825 0.000084618 -0.000111146 12 1 -0.000195492 -0.000007812 0.000248240 13 1 -0.000057278 -0.000012373 0.000055324 14 1 -0.000009214 0.000013355 -0.000017728 15 1 0.000073530 0.000002828 -0.000075589 16 1 0.000041981 -0.000008409 -0.000040214 17 16 0.002726506 -0.000034897 -0.002728209 18 8 0.000497397 0.000775916 0.000063458 19 8 0.002122614 0.000572679 -0.003110460 ------------------------------------------------------------------- Cartesian Forces: Max 0.003110460 RMS 0.000859066 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 = 0.000000060 at pt 69 Maximum DWI gradient std dev = 0.005851045 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 5.15345 # 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 0.507611 -0.364486 1.788652 2 6 0 -0.026150 0.811298 1.394840 3 6 0 -1.178449 0.883981 0.477945 4 6 0 -1.706020 -0.406051 -0.043403 5 6 0 -1.002051 -1.636923 0.364771 6 6 0 0.014251 -1.624637 1.250695 7 1 0 -1.344737 3.014448 0.539486 8 1 0 1.333993 -0.411191 2.499521 9 1 0 0.348064 1.760810 1.781020 10 6 0 -1.713559 2.074188 0.158359 11 6 0 -2.783869 -0.481070 -0.841375 12 1 0 -1.348978 -2.565889 -0.090508 13 1 0 0.513751 -2.537825 1.569181 14 1 0 -3.170519 -1.412985 -1.228247 15 1 0 -3.351109 0.378444 -1.167283 16 1 0 -2.562253 2.191288 -0.499509 17 16 0 1.476201 0.360151 -0.906292 18 8 0 2.758275 0.566299 -0.347490 19 8 0 0.812761 -0.754530 -1.469344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349984 0.000000 3 C 2.473746 1.474371 0.000000 4 C 2.873728 2.524370 1.488059 0.000000 5 C 2.434258 2.829702 2.529602 1.475542 0.000000 6 C 1.456290 2.440530 2.883200 2.473656 1.348289 7 H 4.050778 2.706321 2.137832 3.488567 4.667249 8 H 1.091065 2.136537 3.475141 3.963353 3.393624 9 H 2.131290 1.091213 2.190223 3.499010 3.920864 10 C 3.679481 2.443589 1.343529 2.488444 3.784336 11 C 4.214792 3.778344 2.486231 1.343185 2.442470 12 H 3.438654 3.919378 3.500547 2.189657 1.091153 13 H 2.184401 3.396839 3.970276 3.474517 2.135388 14 H 4.871310 4.659943 3.486472 2.136007 2.700019 15 H 4.917236 4.219856 2.771786 2.141227 3.453543 16 H 4.603447 3.453223 2.139949 2.772605 4.223317 17 S 2.953978 2.784923 3.039354 3.384993 3.427191 18 O 3.239591 3.293746 4.034856 4.579069 4.416057 19 O 3.295419 3.370332 3.231342 2.915305 2.726928 6 7 8 9 10 6 C 0.000000 7 H 4.886080 0.000000 8 H 2.184888 4.769941 0.000000 9 H 3.442954 2.445116 2.491162 0.000000 10 C 4.226089 1.079525 4.576650 2.642258 0.000000 11 C 3.676136 4.024490 5.303136 4.659613 2.945229 12 H 2.131473 5.615788 4.306891 5.010280 4.661027 13 H 1.088506 5.944912 2.461890 4.307040 5.312438 14 H 4.041374 5.104950 5.932155 5.613296 4.025641 15 H 4.602672 3.726540 6.001596 4.928216 2.704523 16 H 4.925735 1.799846 5.563076 3.722375 1.080178 17 S 3.275557 4.134399 3.494961 3.233602 3.774384 18 O 3.857987 4.859513 3.330096 3.430238 4.746253 19 O 2.965352 4.784913 4.017643 4.136151 4.127149 11 12 13 14 15 11 C 0.000000 12 H 2.639921 0.000000 13 H 4.573327 2.495018 0.000000 14 H 1.080571 2.437549 4.760746 0.000000 15 H 1.080157 3.719821 5.561474 1.801540 0.000000 16 H 2.703235 4.926464 6.008809 3.727175 2.086772 17 S 4.342817 4.148355 3.930972 4.983941 4.834394 18 O 5.661826 5.171670 4.283352 6.312202 6.167003 19 O 3.661267 3.139319 3.535842 4.044528 4.325816 16 17 18 19 16 H 0.000000 17 S 4.452824 0.000000 18 O 5.565224 1.413673 0.000000 19 O 4.583573 1.414105 2.605412 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4223511 0.8389687 0.8052245 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7017933374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000283 -0.000091 0.000263 Rot= 1.000000 0.000070 0.000042 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) = -0.857091921131E-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=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.41D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=2.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.97D-08 Max=5.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.29D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000396415 -0.000157136 0.000427470 2 6 -0.000794158 -0.000183700 0.000951009 3 6 -0.000604835 -0.000151036 0.000702286 4 6 -0.000799535 -0.000162247 0.000805289 5 6 -0.001366769 -0.000266752 0.001501351 6 6 -0.000736639 -0.000162400 0.000729973 7 1 0.000017669 -0.000011909 -0.000020719 8 1 -0.000012878 -0.000013260 0.000004160 9 1 -0.000082583 -0.000018397 0.000097116 10 6 0.000003881 -0.000130415 0.000010762 11 6 -0.000073090 0.000056511 -0.000050841 12 1 -0.000171864 -0.000004645 0.000217488 13 1 -0.000062098 -0.000012912 0.000060675 14 1 -0.000011774 0.000009697 -0.000009728 15 1 0.000061556 -0.000000584 -0.000061186 16 1 0.000030670 -0.000007382 -0.000027722 17 16 0.002528738 0.000002772 -0.002536498 18 8 0.000452719 0.000692863 0.000063019 19 8 0.002017406 0.000520934 -0.002863904 ------------------------------------------------------------------- Cartesian Forces: Max 0.002863904 RMS 0.000790573 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 = 0.000000053 at pt 69 Maximum DWI gradient std dev = 0.005670527 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 5.45660 # 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 0.503784 -0.365797 1.792766 2 6 0 -0.033251 0.809564 1.403277 3 6 0 -1.183762 0.882365 0.484307 4 6 0 -1.712901 -0.407437 -0.035872 5 6 0 -1.014488 -1.639214 0.378393 6 6 0 0.007268 -1.626219 1.257680 7 1 0 -1.342994 3.013589 0.537584 8 1 0 1.332616 -0.412755 2.500683 9 1 0 0.339770 1.758946 1.790826 10 6 0 -1.713801 2.073219 0.158663 11 6 0 -2.784971 -0.480745 -0.841811 12 1 0 -1.368524 -2.569384 -0.068871 13 1 0 0.506528 -2.539501 1.576417 14 1 0 -3.172115 -1.412278 -1.229090 15 1 0 -3.346413 0.379966 -1.174536 16 1 0 -2.559923 2.190829 -0.502420 17 16 0 1.484912 0.360254 -0.915113 18 8 0 2.761597 0.571061 -0.346936 19 8 0 0.826795 -0.751088 -1.489160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349660 0.000000 3 C 2.473415 1.474273 0.000000 4 C 2.873907 2.524572 1.488007 0.000000 5 C 2.434583 2.830146 2.529473 1.475354 0.000000 6 C 1.456540 2.440467 2.882647 2.473396 1.348073 7 H 4.050471 2.706026 2.137828 3.488425 4.667102 8 H 1.091016 2.136342 3.474948 3.963498 3.393702 9 H 2.131065 1.091176 2.190100 3.499072 3.921285 10 C 3.679235 2.443386 1.343547 2.488272 3.784108 11 C 4.215461 3.778529 2.486067 1.343222 2.442449 12 H 3.439043 3.920135 3.500673 2.189451 1.091147 13 H 2.184446 3.396701 3.969755 3.474340 2.135245 14 H 4.872265 4.660301 3.486354 2.136066 2.700158 15 H 4.917831 4.219801 2.771503 2.141243 3.453484 16 H 4.603315 3.453063 2.139983 2.772381 4.222964 17 S 2.970248 2.807424 3.058234 3.404178 3.452250 18 O 3.248654 3.306253 4.043975 4.590790 4.435114 19 O 3.320215 3.397279 3.256544 2.946218 2.768907 6 7 8 9 10 6 C 0.000000 7 H 4.885649 0.000000 8 H 2.184971 4.769956 0.000000 9 H 3.442985 2.444676 2.491169 0.000000 10 C 4.225607 1.079526 4.576656 2.641946 0.000000 11 C 3.676489 4.023979 5.303905 4.659507 2.944671 12 H 2.131220 5.615873 4.306949 5.011106 4.660981 13 H 1.088549 5.944470 2.461653 4.307021 5.311974 14 H 4.042062 5.104422 5.933199 5.613367 4.025075 15 H 4.603002 3.725724 6.002413 4.927769 2.703692 16 H 4.925269 1.799850 5.563194 3.722059 1.080178 17 S 3.294016 4.140962 3.505481 3.254197 3.784046 18 O 3.871585 4.857570 3.334489 3.441852 4.747767 19 O 2.997100 4.794630 4.035985 4.158819 4.140852 11 12 13 14 15 11 C 0.000000 12 H 2.639350 0.000000 13 H 4.573868 2.494731 0.000000 14 H 1.080564 2.436789 4.761714 0.000000 15 H 1.080161 3.719302 5.562031 1.801526 0.000000 16 H 2.702432 4.926156 6.008386 3.726286 2.085553 17 S 4.352534 4.176242 3.946332 4.992830 4.838326 18 O 5.667064 5.195923 4.296536 6.318288 6.166784 19 O 3.679266 3.184783 3.563531 4.061537 4.335198 16 17 18 19 16 H 0.000000 17 S 4.458925 0.000000 18 O 5.564746 1.413219 0.000000 19 O 4.593298 1.413411 2.606955 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4152262 0.8326922 0.8012304 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2305164216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000306 -0.000096 0.000291 Rot= 1.000000 0.000068 0.000038 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.899368543634E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=5.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.78D-08 Max=5.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=2.10D-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 -0.000407663 -0.000155896 0.000425898 2 6 -0.000683325 -0.000165026 0.000802400 3 6 -0.000538385 -0.000134287 0.000614486 4 6 -0.000717795 -0.000142055 0.000713295 5 6 -0.001226544 -0.000229158 0.001328714 6 6 -0.000730683 -0.000155469 0.000724147 7 1 0.000012576 -0.000011194 -0.000013347 8 1 -0.000017561 -0.000013310 0.000009620 9 1 -0.000066424 -0.000015649 0.000078140 10 6 -0.000034651 -0.000117275 0.000059402 11 6 -0.000100196 0.000035218 -0.000000164 12 1 -0.000150873 -0.000002535 0.000189361 13 1 -0.000065320 -0.000013018 0.000064461 14 1 -0.000014301 0.000006891 -0.000002958 15 1 0.000050520 -0.000002885 -0.000048608 16 1 0.000020587 -0.000006466 -0.000017177 17 16 0.002348103 0.000033220 -0.002362879 18 8 0.000410745 0.000616869 0.000062381 19 8 0.001911189 0.000472025 -0.002627172 ------------------------------------------------------------------- Cartesian Forces: Max 0.002627172 RMS 0.000727742 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 69 Maximum DWI gradient std dev = 0.005445943 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 5.75974 # 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 0.499499 -0.367202 1.797225 2 6 0 -0.039915 0.807842 1.411061 3 6 0 -1.188937 0.880818 0.490385 4 6 0 -1.719667 -0.408755 -0.028598 5 6 0 -1.026648 -1.641376 0.391571 6 6 0 -0.000289 -1.627864 1.265190 7 1 0 -1.341705 3.012674 0.536355 8 1 0 1.330497 -0.414422 2.502505 9 1 0 0.332496 1.757113 1.799369 10 6 0 -1.714429 2.072245 0.159462 11 6 0 -2.786396 -0.480568 -0.841776 12 1 0 -1.387237 -2.572559 -0.048262 13 1 0 0.498278 -2.541313 1.584664 14 1 0 -3.174128 -1.411780 -1.229218 15 1 0 -3.342364 0.381207 -1.180892 16 1 0 -2.558383 2.190353 -0.504297 17 16 0 1.493757 0.360482 -0.924104 18 8 0 2.764921 0.575702 -0.346330 19 8 0 0.841280 -0.747723 -1.509012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349377 0.000000 3 C 2.473095 1.474184 0.000000 4 C 2.874031 2.524736 1.487957 0.000000 5 C 2.434853 2.830490 2.529341 1.475186 0.000000 6 C 1.456749 2.440392 2.882133 2.473131 1.347890 7 H 4.050109 2.705744 2.137817 3.488295 4.666949 8 H 1.090966 2.136167 3.474740 3.963586 3.393758 9 H 2.130871 1.091141 2.189998 3.499117 3.921594 10 C 3.678946 2.443197 1.343559 2.488123 3.783900 11 C 4.215956 3.778682 2.485941 1.343253 2.442404 12 H 3.439360 3.920716 3.500753 2.189279 1.091136 13 H 2.184477 3.396561 3.969272 3.474147 2.135124 14 H 4.872990 4.660589 3.486263 2.136119 2.700248 15 H 4.918253 4.219764 2.771287 2.141254 3.453407 16 H 4.603122 3.452913 2.140013 2.772200 4.222670 17 S 2.987257 2.829360 3.077072 3.423412 3.477194 18 O 3.258225 3.318044 4.052922 4.602351 4.453755 19 O 3.345566 3.423903 3.281999 2.977411 2.810692 6 7 8 9 10 6 C 0.000000 7 H 4.885201 0.000000 8 H 2.185035 4.769843 0.000000 9 H 3.442988 2.444297 2.491179 0.000000 10 C 4.225129 1.079527 4.576564 2.641686 0.000000 11 C 3.676682 4.023570 5.304470 4.659437 2.944222 12 H 2.131016 5.615931 4.306976 5.011715 4.660945 13 H 1.088587 5.944010 2.461439 4.306977 5.311515 14 H 4.042526 5.104000 5.933981 5.613434 4.024623 15 H 4.603167 3.725077 6.003005 4.927441 2.703023 16 H 4.924805 1.799854 5.563191 3.721794 1.080177 17 S 3.313412 4.148121 3.516928 3.273593 3.794299 18 O 3.885754 4.856165 3.339727 3.452020 4.749741 19 O 3.029700 4.805157 4.054959 4.180724 4.155439 11 12 13 14 15 11 C 0.000000 12 H 2.638890 0.000000 13 H 4.574207 2.494512 0.000000 14 H 1.080557 2.436194 4.762388 0.000000 15 H 1.080164 3.718885 5.562369 1.801511 0.000000 16 H 2.701795 4.925939 6.007961 3.725589 2.084567 17 S 4.362781 4.203564 3.962992 5.002315 4.842978 18 O 5.672591 5.219272 4.310706 6.324704 6.167110 19 O 3.698191 3.229567 3.592415 4.079554 4.345690 16 17 18 19 16 H 0.000000 17 S 4.465926 0.000000 18 O 5.565034 1.412799 0.000000 19 O 4.604286 1.412785 2.608386 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4082375 0.8264048 0.7970868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7591362222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000330 -0.000101 0.000319 Rot= 1.000000 0.000067 0.000033 0.000049 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) = -0.938042586125E-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=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.37D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.79D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.58D-08 Max=5.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.24D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000412655 -0.000152832 0.000422118 2 6 -0.000587836 -0.000147915 0.000676136 3 6 -0.000478510 -0.000119809 0.000537057 4 6 -0.000642417 -0.000124189 0.000630388 5 6 -0.001098614 -0.000196525 0.001172112 6 6 -0.000715862 -0.000147841 0.000710937 7 1 0.000007830 -0.000010346 -0.000007065 8 1 -0.000021200 -0.000013243 0.000014269 9 1 -0.000052879 -0.000013346 0.000062101 10 6 -0.000068658 -0.000104906 0.000098653 11 6 -0.000123827 0.000019657 0.000040918 12 1 -0.000132297 -0.000001234 0.000163939 13 1 -0.000067041 -0.000012702 0.000066615 14 1 -0.000016545 0.000004819 0.000002534 15 1 0.000040559 -0.000004288 -0.000037810 16 1 0.000011936 -0.000005650 -0.000008507 17 16 0.002183583 0.000057399 -0.002205748 18 8 0.000371149 0.000547787 0.000061237 19 8 0.001803283 0.000425164 -0.002399883 ------------------------------------------------------------------- Cartesian Forces: Max 0.002399883 RMS 0.000670048 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 = 0.005204305 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 6.06289 # 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 0.494780 -0.368693 1.802030 2 6 0 -0.046174 0.806138 1.418242 3 6 0 -1.193974 0.879337 0.496190 4 6 0 -1.726303 -0.410005 -0.021592 5 6 0 -1.038511 -1.643415 0.404279 6 6 0 -0.008361 -1.629561 1.273179 7 1 0 -1.340911 3.011714 0.535793 8 1 0 1.327661 -0.416190 2.504992 9 1 0 0.326173 1.755323 1.806729 10 6 0 -1.715456 2.071271 0.160741 11 6 0 -2.788154 -0.480508 -0.841286 12 1 0 -1.405105 -2.575436 -0.028730 13 1 0 0.489097 -2.543240 1.593838 14 1 0 -3.176576 -1.411451 -1.228666 15 1 0 -3.338979 0.382209 -1.186354 16 1 0 -2.557628 2.189859 -0.505188 17 16 0 1.502744 0.360828 -0.933287 18 8 0 2.768238 0.580214 -0.345669 19 8 0 0.856165 -0.744456 -1.528804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349130 0.000000 3 C 2.472790 1.474105 0.000000 4 C 2.874111 2.524869 1.487910 0.000000 5 C 2.435079 2.830754 2.529209 1.475033 0.000000 6 C 1.456923 2.440308 2.881660 2.472867 1.347734 7 H 4.049725 2.705481 2.137800 3.488176 4.666794 8 H 1.090918 2.136009 3.474525 3.963630 3.393796 9 H 2.130702 1.091108 2.189912 3.499152 3.921817 10 C 3.678641 2.443025 1.343568 2.487990 3.783710 11 C 4.216311 3.778806 2.485845 1.343278 2.442342 12 H 3.439616 3.921156 3.500796 2.189134 1.091123 13 H 2.184498 3.396422 3.968828 3.473946 2.135023 14 H 4.873533 4.660820 3.486194 2.136168 2.700303 15 H 4.918536 4.219739 2.771125 2.141261 3.453320 16 H 4.602895 3.452777 2.140041 2.772050 4.222421 17 S 3.005021 2.850814 3.095892 3.442691 3.502007 18 O 3.268279 3.329165 4.061690 4.613725 4.471944 19 O 3.371388 3.450166 3.307624 3.008769 2.852146 6 7 8 9 10 6 C 0.000000 7 H 4.884758 0.000000 8 H 2.185083 4.769649 0.000000 9 H 3.442968 2.443966 2.491188 0.000000 10 C 4.224672 1.079528 4.576411 2.641467 0.000000 11 C 3.676756 4.023241 5.304870 4.659394 2.943860 12 H 2.130854 5.615964 4.306982 5.012156 4.660912 13 H 1.088621 5.943560 2.461245 4.306914 5.311076 14 H 4.042819 5.103663 5.934551 5.613496 4.024261 15 H 4.603209 3.724562 6.003416 4.927203 2.702484 16 H 4.924360 1.799857 5.563106 3.721571 1.080175 17 S 3.333703 4.155932 3.529330 3.291902 3.805171 18 O 3.900420 4.855335 3.345796 3.460835 4.752180 19 O 3.062993 4.816484 4.074504 4.201853 4.170866 11 12 13 14 15 11 C 0.000000 12 H 2.638522 0.000000 13 H 4.574393 2.494347 0.000000 14 H 1.080551 2.435737 4.762839 0.000000 15 H 1.080167 3.718552 5.562543 1.801495 0.000000 16 H 2.701289 4.925785 6.007551 3.725044 2.083769 17 S 4.373570 4.230302 3.980885 5.012410 4.848379 18 O 5.678402 5.241695 4.325752 6.331447 6.167986 19 O 3.717985 3.273538 3.622328 4.098532 4.357278 16 17 18 19 16 H 0.000000 17 S 4.473840 0.000000 18 O 5.566080 1.412409 0.000000 19 O 4.616490 1.412218 2.609709 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4013956 0.8201182 0.7927936 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2883591652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000354 -0.000104 0.000345 Rot= 1.000000 0.000064 0.000028 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) = -0.973434904625E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.76D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.39D-08 Max=4.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.08D-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 -0.000412033 -0.000147865 0.000415564 2 6 -0.000507006 -0.000132605 0.000570988 3 6 -0.000425571 -0.000107101 0.000469898 4 6 -0.000573909 -0.000108412 0.000556474 5 6 -0.000982311 -0.000168320 0.001031282 6 6 -0.000693243 -0.000139413 0.000690273 7 1 0.000003602 -0.000009425 -0.000001855 8 1 -0.000023886 -0.000013023 0.000018044 9 1 -0.000041860 -0.000011547 0.000048906 10 6 -0.000097191 -0.000093398 0.000129114 11 6 -0.000143105 0.000008780 0.000072880 12 1 -0.000115910 -0.000000506 0.000141238 13 1 -0.000067384 -0.000012013 0.000067171 14 1 -0.000018333 0.000003349 0.000006782 15 1 0.000031774 -0.000004997 -0.000028714 16 1 0.000004797 -0.000004925 -0.000001567 17 16 0.002033922 0.000076330 -0.002063381 18 8 0.000333725 0.000485264 0.000059349 19 8 0.001693922 0.000379829 -0.002182446 ------------------------------------------------------------------- Cartesian Forces: Max 0.002182446 RMS 0.000617022 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.004972069 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 6.36604 # 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 0.489655 -0.370258 1.807174 2 6 0 -0.052079 0.804456 1.424892 3 6 0 -1.198887 0.877920 0.501742 4 6 0 -1.732807 -0.411190 -0.014852 5 6 0 -1.050065 -1.645335 0.416499 6 6 0 -0.016883 -1.631299 1.281583 7 1 0 -1.340631 3.010722 0.535877 8 1 0 1.324144 -0.418051 2.508132 9 1 0 0.320696 1.753578 1.813031 10 6 0 -1.716882 2.070301 0.162477 11 6 0 -2.790240 -0.480537 -0.840370 12 1 0 -1.422134 -2.578037 -0.010291 13 1 0 0.479104 -2.545257 1.603824 14 1 0 -3.179452 -1.411251 -1.227493 15 1 0 -3.336254 0.383017 -1.190950 16 1 0 -2.557627 2.189352 -0.505165 17 16 0 1.511885 0.361285 -0.942684 18 8 0 2.771540 0.584590 -0.344957 19 8 0 0.871390 -0.741315 -1.548442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348913 0.000000 3 C 2.472504 1.474032 0.000000 4 C 2.874159 2.524976 1.487866 0.000000 5 C 2.435269 2.830955 2.529077 1.474895 0.000000 6 C 1.457069 2.440220 2.881226 2.472611 1.347602 7 H 4.049341 2.705240 2.137779 3.488064 4.666642 8 H 1.090870 2.135866 3.474309 3.963640 3.393821 9 H 2.130554 1.091076 2.189837 3.499179 3.921976 10 C 3.678337 2.442872 1.343574 2.487870 3.783534 11 C 4.216558 3.778907 2.485775 1.343299 2.442270 12 H 3.439826 3.921486 3.500808 2.189010 1.091108 13 H 2.184510 3.396284 3.968423 3.473745 2.134938 14 H 4.873932 4.661004 3.486144 2.136212 2.700333 15 H 4.918714 4.219721 2.771006 2.141265 3.453226 16 H 4.602656 3.452655 2.140067 2.771922 4.222207 17 S 3.023546 2.871898 3.114733 3.462025 3.526682 18 O 3.278781 3.339690 4.070286 4.624899 4.489660 19 O 3.397582 3.476049 3.333350 3.040185 2.893136 6 7 8 9 10 6 C 0.000000 7 H 4.884337 0.000000 8 H 2.185119 4.769413 0.000000 9 H 3.442933 2.443673 2.491194 0.000000 10 C 4.224244 1.079530 4.576225 2.641281 0.000000 11 C 3.676744 4.022974 5.305141 4.659370 2.943565 12 H 2.130723 5.615975 4.306975 5.012469 4.660877 13 H 1.088652 5.943135 2.461071 4.306837 5.310670 14 H 4.042985 5.103390 5.934957 5.613552 4.023970 15 H 4.603164 3.724148 6.003685 4.927030 2.702047 16 H 4.923943 1.799861 5.562972 3.721381 1.080172 17 S 3.354830 4.164434 3.542702 3.309286 3.816681 18 O 3.915495 4.855093 3.352664 3.468440 4.755077 19 O 3.096795 4.828582 4.094542 4.222233 4.187074 11 12 13 14 15 11 C 0.000000 12 H 2.638228 0.000000 13 H 4.574469 2.494223 0.000000 14 H 1.080545 2.435393 4.763126 0.000000 15 H 1.080169 3.718286 5.562600 1.801477 0.000000 16 H 2.700885 4.925671 6.007170 3.724616 2.083124 17 S 4.384907 4.256458 3.999915 5.023111 4.854540 18 O 5.684481 5.263185 4.341538 6.338498 6.169399 19 O 3.738569 3.316580 3.653064 4.118391 4.369919 16 17 18 19 16 H 0.000000 17 S 4.482653 0.000000 18 O 5.567849 1.412046 0.000000 19 O 4.629837 1.411702 2.610934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3947083 0.8138442 0.7883529 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8188539732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000377 -0.000106 0.000370 Rot= 1.000000 0.000061 0.000024 0.000046 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) = -0.100583287297E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.41D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.27D-08 Max=4.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.19D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000406574 -0.000141116 0.000406125 2 6 -0.000439857 -0.000119102 0.000485263 3 6 -0.000379603 -0.000095769 0.000412618 4 6 -0.000512493 -0.000094491 0.000491269 5 6 -0.000876985 -0.000144023 0.000905663 6 6 -0.000664124 -0.000130212 0.000662684 7 1 -0.000000017 -0.000008482 0.000002371 8 1 -0.000025729 -0.000012637 0.000020945 9 1 -0.000033197 -0.000010228 0.000038393 10 6 -0.000119801 -0.000082800 0.000151569 11 6 -0.000157550 0.000001628 0.000096493 12 1 -0.000101489 -0.000000162 0.000121206 13 1 -0.000066504 -0.000011035 0.000066262 14 1 -0.000019573 0.000002357 0.000009872 15 1 0.000024200 -0.000005202 -0.000021186 16 1 -0.000000822 -0.000004282 0.000003778 17 16 0.001897810 0.000090978 -0.001934043 18 8 0.000298330 0.000428849 0.000056560 19 8 0.001583978 0.000335729 -0.001975841 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975841 RMS 0.000568270 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.004773991 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 6.66920 # 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 0.484154 -0.371883 1.812643 2 6 0 -0.057695 0.802797 1.431098 3 6 0 -1.203696 0.876564 0.507078 4 6 0 -1.739182 -0.412309 -0.008367 5 6 0 -1.061303 -1.647141 0.428229 6 6 0 -0.025779 -1.633060 1.290330 7 1 0 -1.340863 3.009711 0.536579 8 1 0 1.319992 -0.419992 2.511897 9 1 0 0.315927 1.751877 1.818440 10 6 0 -1.718692 2.069342 0.164639 11 6 0 -2.792639 -0.480630 -0.839067 12 1 0 -1.438341 -2.580384 0.007060 13 1 0 0.468435 -2.547336 1.614482 14 1 0 -3.182730 -1.411141 -1.225774 15 1 0 -3.334172 0.383671 -1.194724 16 1 0 -2.558321 2.188836 -0.504321 17 16 0 1.521190 0.361845 -0.952322 18 8 0 2.774817 0.588829 -0.344196 19 8 0 0.886894 -0.738330 -1.567836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348722 0.000000 3 C 2.472238 1.473965 0.000000 4 C 2.874184 2.525062 1.487825 0.000000 5 C 2.435431 2.831108 2.528949 1.474770 0.000000 6 C 1.457192 2.440130 2.880831 2.472367 1.347489 7 H 4.048976 2.705023 2.137756 3.487957 4.666494 8 H 1.090823 2.135734 3.474098 3.963626 3.393838 9 H 2.130421 1.091045 2.189771 3.499200 3.922088 10 C 3.678047 2.442737 1.343579 2.487759 3.783370 11 C 4.216724 3.778988 2.485724 1.343318 2.442194 12 H 3.439999 3.921732 3.500795 2.188902 1.091093 13 H 2.184516 3.396150 3.968055 3.473550 2.134864 14 H 4.874226 4.661152 3.486108 2.136253 2.700347 15 H 4.918814 4.219705 2.770921 2.141267 3.453131 16 H 4.602419 3.452547 2.140092 2.771808 4.222018 17 S 3.042834 2.892752 3.133654 3.481436 3.551228 18 O 3.289691 3.349714 4.078729 4.635866 4.506886 19 O 3.424051 3.501561 3.359124 3.071564 2.933544 6 7 8 9 10 6 C 0.000000 7 H 4.883944 0.000000 8 H 2.185145 4.769160 0.000000 9 H 3.442886 2.443413 2.491193 0.000000 10 C 4.223851 1.079531 4.576025 2.641120 0.000000 11 C 3.676675 4.022752 5.305315 4.659358 2.943322 12 H 2.130619 5.615964 4.306960 5.012688 4.660835 13 H 1.088679 5.942744 2.460914 4.306750 5.310300 14 H 4.043064 5.103166 5.935240 5.613602 4.023732 15 H 4.603061 3.723812 6.003845 4.926902 2.701690 16 H 4.923559 1.799864 5.562811 3.721216 1.080168 17 S 3.376722 4.173651 3.557045 3.325954 3.828836 18 O 3.930879 4.855436 3.360284 3.475028 4.758410 19 O 3.130915 4.841412 4.114989 4.241933 4.203994 11 12 13 14 15 11 C 0.000000 12 H 2.637996 0.000000 13 H 4.574470 2.494132 0.000000 14 H 1.080539 2.435139 4.763297 0.000000 15 H 1.080170 3.718076 5.562577 1.801458 0.000000 16 H 2.700557 4.925579 6.006821 3.724275 2.082600 17 S 4.396785 4.282050 4.019964 5.034394 4.861459 18 O 5.690801 5.283748 4.357906 6.345820 6.171324 19 O 3.759851 3.358598 3.684394 4.139024 4.383548 16 17 18 19 16 H 0.000000 17 S 4.492328 0.000000 18 O 5.570281 1.411708 0.000000 19 O 4.644230 1.411232 2.612068 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3881789 0.8075937 0.7837681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3511935809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000399 -0.000107 0.000391 Rot= 1.000000 0.000058 0.000020 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103549509566E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=9.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.22D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.06D-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 -0.000397143 -0.000132856 0.000394062 2 6 -0.000385201 -0.000107245 0.000416997 3 6 -0.000340325 -0.000085501 0.000364517 4 6 -0.000458044 -0.000082189 0.000434270 5 6 -0.000781963 -0.000123122 0.000794427 6 6 -0.000629925 -0.000120396 0.000629174 7 1 -0.000002992 -0.000007559 0.000005692 8 1 -0.000026848 -0.000012098 0.000023028 9 1 -0.000026647 -0.000009296 0.000030334 10 6 -0.000136515 -0.000073116 0.000166989 11 6 -0.000167106 -0.000002649 0.000112766 12 1 -0.000088822 -0.000000052 0.000103704 13 1 -0.000064565 -0.000009873 0.000064082 14 1 -0.000020236 0.000001725 0.000011929 15 1 0.000017823 -0.000005053 -0.000015067 16 1 -0.000005016 -0.000003710 0.000007711 17 16 0.001773940 0.000102117 -0.001816107 18 8 0.000264838 0.000378067 0.000052797 19 8 0.001474747 0.000292807 -0.001781305 ------------------------------------------------------------------- Cartesian Forces: Max 0.001816107 RMS 0.000523475 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 = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004630846 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 6.97236 # 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 0.478309 -0.373554 1.818419 2 6 0 -0.063099 0.801164 1.436966 3 6 0 -1.208431 0.875266 0.512241 4 6 0 -1.745437 -0.413365 -0.002117 5 6 0 -1.072224 -1.648838 0.439471 6 6 0 -0.034969 -1.634828 1.299338 7 1 0 -1.341591 3.008691 0.537859 8 1 0 1.315253 -0.421998 2.516253 9 1 0 0.311705 1.750215 1.823150 10 6 0 -1.720862 2.068400 0.167191 11 6 0 -2.795329 -0.480763 -0.837419 12 1 0 -1.453752 -2.582501 0.023348 13 1 0 0.457235 -2.549447 1.625654 14 1 0 -3.186365 -1.411090 -1.223596 15 1 0 -3.332699 0.384208 -1.197735 16 1 0 -2.559631 2.188322 -0.502763 17 16 0 1.530673 0.362502 -0.962228 18 8 0 2.778061 0.592926 -0.343395 19 8 0 0.902619 -0.735532 -1.586908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348552 0.000000 3 C 2.471992 1.473903 0.000000 4 C 2.874193 2.525134 1.487787 0.000000 5 C 2.435570 2.831226 2.528824 1.474655 0.000000 6 C 1.457297 2.440039 2.880470 2.472136 1.347392 7 H 4.048636 2.704831 2.137730 3.487855 4.666349 8 H 1.090777 2.135613 3.473894 3.963595 3.393849 9 H 2.130299 1.091016 2.189711 3.499216 3.922167 10 C 3.677778 2.442620 1.343582 2.487654 3.783216 11 C 4.216833 3.779053 2.485688 1.343334 2.442117 12 H 3.440144 3.921915 3.500764 2.188808 1.091076 13 H 2.184517 3.396019 3.967719 3.473363 2.134801 14 H 4.874441 4.661271 3.486084 2.136291 2.700353 15 H 4.918859 4.219690 2.770861 2.141267 3.453037 16 H 4.602193 3.452452 2.140115 2.771702 4.221845 17 S 3.062882 2.913531 3.152725 3.500954 3.575657 18 O 3.300966 3.359350 4.087046 4.646625 4.523613 19 O 3.450699 3.526735 3.384912 3.102830 2.973272 6 7 8 9 10 6 C 0.000000 7 H 4.883583 0.000000 8 H 2.185164 4.768909 0.000000 9 H 3.442831 2.443179 2.491187 0.000000 10 C 4.223493 1.079533 4.575825 2.640980 0.000000 11 C 3.676572 4.022566 5.305418 4.659352 2.943119 12 H 2.130535 5.615935 4.306941 5.012839 4.660785 13 H 1.088703 5.942388 2.460772 4.306656 5.309966 14 H 4.043087 5.102978 5.935431 5.613645 4.023535 15 H 4.602923 3.723535 6.003927 4.926805 2.701396 16 H 4.923207 1.799868 5.562640 3.721073 1.080163 17 S 3.399301 4.183597 3.572349 3.342150 3.841635 18 O 3.946467 4.856342 3.368599 3.480825 4.762145 19 O 3.165158 4.854928 4.135759 4.261058 4.221558 11 12 13 14 15 11 C 0.000000 12 H 2.637812 0.000000 13 H 4.574424 2.494063 0.000000 14 H 1.080532 2.434958 4.763392 0.000000 15 H 1.080171 3.717909 5.562505 1.801438 0.000000 16 H 2.700289 4.925496 6.006505 3.723998 2.082173 17 S 4.409191 4.307110 4.040898 5.046226 4.869119 18 O 5.697327 5.303402 4.374688 6.353362 6.173722 19 O 3.781727 3.399515 3.716075 4.160308 4.398090 16 17 18 19 16 H 0.000000 17 S 4.502812 0.000000 18 O 5.573297 1.411391 0.000000 19 O 4.659557 1.410800 2.613122 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3818069 0.8013759 0.7790444 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8858241958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000419 -0.000106 0.000410 Rot= 1.000000 0.000054 0.000017 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) = -0.106265673238E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=5.83D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.09D-07 Max=9.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.68D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.18D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=2.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000384625 -0.000123497 0.000379912 2 6 -0.000341694 -0.000096757 0.000364013 3 6 -0.000307215 -0.000076079 0.000324723 4 6 -0.000410181 -0.000071276 0.000384819 5 6 -0.000696485 -0.000105126 0.000696467 6 6 -0.000592062 -0.000110170 0.000591081 7 1 -0.000005341 -0.000006680 0.000008228 8 1 -0.000027365 -0.000011427 0.000024390 9 1 -0.000021920 -0.000008626 0.000024455 10 6 -0.000147745 -0.000064307 0.000176411 11 6 -0.000172060 -0.000004763 0.000122841 12 1 -0.000077719 -0.000000080 0.000088540 13 1 -0.000061760 -0.000008637 0.000060888 14 1 -0.000020354 0.000001351 0.000013109 15 1 0.000012572 -0.000004675 -0.000010178 16 1 -0.000007936 -0.000003196 0.000010410 17 16 0.001661108 0.000110282 -0.001708118 18 8 0.000233110 0.000332438 0.000048054 19 8 0.001367673 0.000251225 -0.001600046 ------------------------------------------------------------------- Cartesian Forces: Max 0.001708118 RMS 0.000482384 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 68 Maximum DWI gradient std dev = 0.004564376 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 7.27553 # 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 0.472152 -0.375252 1.824485 2 6 0 -0.068374 0.799559 1.442608 3 6 0 -1.213125 0.874025 0.517285 4 6 0 -1.751585 -0.414357 0.003924 5 6 0 -1.082829 -1.650428 0.450236 6 6 0 -0.044374 -1.636585 1.308525 7 1 0 -1.342788 3.007675 0.539678 8 1 0 1.309979 -0.424052 2.521161 9 1 0 0.307855 1.748588 1.827377 10 6 0 -1.723363 2.067481 0.170095 11 6 0 -2.798279 -0.480915 -0.835473 12 1 0 -1.468396 -2.584405 0.038610 13 1 0 0.445655 -2.551561 1.637178 14 1 0 -3.190300 -1.411068 -1.221048 15 1 0 -3.331792 0.384661 -1.200046 16 1 0 -2.561467 2.187820 -0.500607 17 16 0 1.540344 0.363246 -0.972427 18 8 0 2.781258 0.596879 -0.342560 19 8 0 0.918512 -0.732956 -1.605592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348399 0.000000 3 C 2.471766 1.473846 0.000000 4 C 2.874192 2.525193 1.487752 0.000000 5 C 2.435693 2.831317 2.528702 1.474551 0.000000 6 C 1.457386 2.439949 2.880139 2.471921 1.347309 7 H 4.048324 2.704660 2.137703 3.487757 4.666208 8 H 1.090731 2.135500 3.473698 3.963553 3.393856 9 H 2.130187 1.090986 2.189654 3.499229 3.922222 10 C 3.677531 2.442520 1.343585 2.487555 3.783069 11 C 4.216901 3.779106 2.485664 1.343348 2.442043 12 H 3.440266 3.922051 3.500719 2.188723 1.091060 13 H 2.184515 3.395893 3.967411 3.473187 2.134745 14 H 4.874602 4.661369 3.486068 2.136327 2.700355 15 H 4.918866 4.219675 2.770821 2.141267 3.452948 16 H 4.601981 3.452370 2.140137 2.771603 4.221684 17 S 3.083688 2.934406 3.172023 3.520614 3.599985 18 O 3.312566 3.368725 4.095271 4.657179 4.539834 19 O 3.477444 3.551629 3.410699 3.133921 3.012233 6 7 8 9 10 6 C 0.000000 7 H 4.883252 0.000000 8 H 2.185176 4.768668 0.000000 9 H 3.442770 2.442968 2.491175 0.000000 10 C 4.223166 1.079534 4.575632 2.640857 0.000000 11 C 3.676451 4.022406 5.305469 4.659348 2.942946 12 H 2.130466 5.615889 4.306919 5.012942 4.660723 13 H 1.088725 5.942065 2.460645 4.306558 5.309663 14 H 4.043074 5.102818 5.935557 5.613681 4.023368 15 H 4.602768 3.723302 6.003951 4.926725 2.701151 16 H 4.922884 1.799871 5.562468 3.720947 1.080158 17 S 3.422484 4.194272 3.588602 3.358140 3.855069 18 O 3.962151 4.857781 3.377553 3.486084 4.766245 19 O 3.199339 4.869084 4.156773 4.279747 4.239695 11 12 13 14 15 11 C 0.000000 12 H 2.637666 0.000000 13 H 4.574351 2.494011 0.000000 14 H 1.080525 2.434833 4.763439 0.000000 15 H 1.080171 3.717777 5.562404 1.801417 0.000000 16 H 2.700066 4.925413 6.006216 3.723770 2.081826 17 S 4.422105 4.331669 4.062570 5.058557 4.877497 18 O 5.704019 5.322163 4.391706 6.361062 6.176544 19 O 3.804095 3.439272 3.747863 4.182111 4.413458 16 17 18 19 16 H 0.000000 17 S 4.514038 0.000000 18 O 5.576808 1.411094 0.000000 19 O 4.675700 1.410401 2.614103 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3755876 0.7951982 0.7741884 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4230677266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000436 -0.000105 0.000427 Rot= 1.000000 0.000050 0.000014 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) = -0.108753454151E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=5.81D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=9.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.15D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000369922 -0.000113462 0.000364399 2 6 -0.000307854 -0.000087335 0.000324024 3 6 -0.000279586 -0.000067364 0.000292227 4 6 -0.000368316 -0.000061531 0.000342160 5 6 -0.000619770 -0.000089590 0.000610475 6 6 -0.000551892 -0.000099792 0.000549915 7 1 -0.000007121 -0.000005855 0.000010100 8 1 -0.000027415 -0.000010655 0.000025171 9 1 -0.000018716 -0.000008085 0.000020459 10 6 -0.000154167 -0.000056287 0.000180914 11 6 -0.000172948 -0.000005297 0.000127904 12 1 -0.000067960 -0.000000170 0.000075473 13 1 -0.000058279 -0.000007426 0.000056956 14 1 -0.000019987 0.000001155 0.000013564 15 1 0.000008325 -0.000004160 -0.000006321 16 1 -0.000009781 -0.000002730 0.000012068 17 16 0.001558168 0.000115819 -0.001608859 18 8 0.000203071 0.000291530 0.000042431 19 8 0.001264149 0.000211235 -0.001433060 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608859 RMS 0.000444791 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 = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004596142 at pt 95 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 7.57870 # 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 0.465708 -0.376960 1.830825 2 6 0 -0.073610 0.797986 1.448144 3 6 0 -1.217816 0.872842 0.522263 4 6 0 -1.757639 -0.415283 0.009782 5 6 0 -1.093116 -1.651912 0.460535 6 6 0 -0.053913 -1.638311 1.317807 7 1 0 -1.344423 3.006674 0.541994 8 1 0 1.304213 -0.426134 2.526587 9 1 0 0.304194 1.746990 1.831345 10 6 0 -1.726159 2.066595 0.173313 11 6 0 -2.801454 -0.481066 -0.833273 12 1 0 -1.482296 -2.586113 0.052880 13 1 0 0.433845 -2.553648 1.648889 14 1 0 -3.194470 -1.411049 -1.218223 15 1 0 -3.331404 0.385057 -1.201722 16 1 0 -2.563728 2.187342 -0.497975 17 16 0 1.550213 0.364065 -0.982943 18 8 0 2.784397 0.600687 -0.341702 19 8 0 0.934523 -0.730634 -1.623838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348261 0.000000 3 C 2.471557 1.473793 0.000000 4 C 2.874185 2.525245 1.487720 0.000000 5 C 2.435802 2.831390 2.528585 1.474456 0.000000 6 C 1.457463 2.439861 2.879835 2.471722 1.347236 7 H 4.048041 2.704509 2.137675 3.487661 4.666070 8 H 1.090685 2.135394 3.473511 3.963504 3.393861 9 H 2.130082 1.090957 2.189599 3.499239 3.922261 10 C 3.677307 2.442433 1.343587 2.487459 3.782927 11 C 4.216943 3.779150 2.485650 1.343361 2.441974 12 H 3.440373 3.922154 3.500663 2.188648 1.091043 13 H 2.184510 3.395771 3.967128 3.473021 2.134695 14 H 4.874724 4.661450 3.486060 2.136359 2.700357 15 H 4.918848 4.219659 2.770796 2.141266 3.452864 16 H 4.601786 3.452299 2.140157 2.771507 4.221529 17 S 3.105247 2.955550 3.191626 3.540448 3.624222 18 O 3.324453 3.377971 4.103439 4.667529 4.555535 19 O 3.504221 3.576323 3.436487 3.164790 3.050358 6 7 8 9 10 6 C 0.000000 7 H 4.882948 0.000000 8 H 2.185184 4.768443 0.000000 9 H 3.442706 2.442779 2.491157 0.000000 10 C 4.222867 1.079535 4.575451 2.640748 0.000000 11 C 3.676323 4.022266 5.305486 4.659343 2.942797 12 H 2.130410 5.615827 4.306898 5.013010 4.660652 13 H 1.088744 5.941769 2.460531 4.306458 5.309387 14 H 4.043043 5.102677 5.935639 5.613709 4.023223 15 H 4.602607 3.723105 6.003937 4.926655 2.700945 16 H 4.922586 1.799874 5.562301 3.720836 1.080152 17 S 3.446183 4.205678 3.605791 3.374205 3.869128 18 O 3.977824 4.859717 3.387092 3.491067 4.770665 19 O 3.233288 4.883840 4.177968 4.298165 4.258342 11 12 13 14 15 11 C 0.000000 12 H 2.637551 0.000000 13 H 4.574263 2.493971 0.000000 14 H 1.080517 2.434753 4.763458 0.000000 15 H 1.080171 3.717672 5.562289 1.801395 0.000000 16 H 2.699877 4.925323 6.005951 3.723575 2.081542 17 S 4.435499 4.355754 4.084834 5.071332 4.886562 18 O 5.710829 5.340044 4.408784 6.368848 6.179737 19 O 3.826853 3.477815 3.779523 4.204292 4.429569 16 17 18 19 16 H 0.000000 17 S 4.525929 0.000000 18 O 5.580711 1.410813 0.000000 19 O 4.692538 1.410031 2.615019 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3695126 0.7890665 0.7692090 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9631401193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000451 -0.000102 0.000441 Rot= 1.000000 0.000045 0.000012 0.000039 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) = -0.111033102643E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=5.79D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.82D-07 Max=9.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.11D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=9.95D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000353901 -0.000103157 0.000348338 2 6 -0.000282179 -0.000078686 0.000294790 3 6 -0.000256662 -0.000059251 0.000265974 4 6 -0.000331724 -0.000052763 0.000305452 5 6 -0.000550921 -0.000076100 0.000535054 6 6 -0.000510665 -0.000089498 0.000507188 7 1 -0.000008415 -0.000005090 0.000011429 8 1 -0.000027119 -0.000009816 0.000025516 9 1 -0.000016730 -0.000007561 0.000018026 10 6 -0.000156610 -0.000048962 0.000181553 11 6 -0.000170480 -0.000004725 0.000129120 12 1 -0.000059369 -0.000000293 0.000064227 13 1 -0.000054315 -0.000006316 0.000052550 14 1 -0.000019226 0.000001070 0.000013457 15 1 0.000004941 -0.000003566 -0.000003313 16 1 -0.000010755 -0.000002302 0.000012876 17 16 0.001464119 0.000118890 -0.001517326 18 8 0.000174586 0.000254938 0.000036048 19 8 0.001165426 0.000173189 -0.001280959 ------------------------------------------------------------------- Cartesian Forces: Max 0.001517326 RMS 0.000410520 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 = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004745664 at pt 95 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 7.88187 # 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 0.459000 -0.378660 1.837429 2 6 0 -0.078895 0.796451 1.453694 3 6 0 -1.222537 0.871720 0.527230 4 6 0 -1.763610 -0.416140 0.015485 5 6 0 -1.103079 -1.653290 0.470374 6 6 0 -0.063508 -1.639989 1.327105 7 1 0 -1.346462 3.005699 0.544769 8 1 0 1.297991 -0.428223 2.532506 9 1 0 0.300541 1.745420 1.835279 10 6 0 -1.729216 2.065751 0.176809 11 6 0 -2.804820 -0.481199 -0.830861 12 1 0 -1.495463 -2.587638 0.066188 13 1 0 0.421949 -2.555682 1.660629 14 1 0 -3.198804 -1.411013 -1.215208 15 1 0 -3.331490 0.385423 -1.202819 16 1 0 -2.566314 2.186900 -0.494984 17 16 0 1.560284 0.364948 -0.993796 18 8 0 2.787462 0.604348 -0.340832 19 8 0 0.950609 -0.728602 -1.641610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348135 0.000000 3 C 2.471363 1.473743 0.000000 4 C 2.874175 2.525290 1.487692 0.000000 5 C 2.435901 2.831449 2.528473 1.474369 0.000000 6 C 1.457531 2.439775 2.879554 2.471538 1.347173 7 H 4.047783 2.704375 2.137646 3.487569 4.665935 8 H 1.090640 2.135293 3.473333 3.963451 3.393864 9 H 2.129983 1.090927 2.189546 3.499245 3.922288 10 C 3.677104 2.442359 1.343588 2.487367 3.782789 11 C 4.216967 3.779186 2.485643 1.343374 2.441911 12 H 3.440466 3.922231 3.500601 2.188579 1.091026 13 H 2.184504 3.395654 3.966864 3.472867 2.134649 14 H 4.874821 4.661520 3.486056 2.136389 2.700361 15 H 4.918815 4.219642 2.770783 2.141265 3.452787 16 H 4.601605 3.452238 2.140177 2.771413 4.221378 17 S 3.127558 2.977131 3.211609 3.560480 3.648367 18 O 3.336594 3.387215 4.111582 4.677672 4.570699 19 O 3.530985 3.600912 3.462291 3.195400 3.087581 6 7 8 9 10 6 C 0.000000 7 H 4.882667 0.000000 8 H 2.185188 4.768233 0.000000 9 H 3.442639 2.442609 2.491136 0.000000 10 C 4.222591 1.079535 4.575281 2.640653 0.000000 11 C 3.676194 4.022141 5.305479 4.659335 2.942665 12 H 2.130363 5.615751 4.306876 5.013054 4.660569 13 H 1.088761 5.941496 2.460427 4.306358 5.309131 14 H 4.043003 5.102551 5.935689 5.613729 4.023094 15 H 4.602447 3.722935 6.003896 4.926589 2.700770 16 H 4.922309 1.799877 5.562141 3.720737 1.080146 17 S 3.470310 4.217810 3.623910 3.390623 3.883795 18 O 3.993380 4.862109 3.397174 3.496038 4.775357 19 O 3.266853 4.899162 4.199302 4.316495 4.277443 11 12 13 14 15 11 C 0.000000 12 H 2.637461 0.000000 13 H 4.574171 2.493939 0.000000 14 H 1.080509 2.434706 4.763461 0.000000 15 H 1.080170 3.717588 5.562170 1.801371 0.000000 16 H 2.699713 4.925226 6.005702 3.723404 2.081308 17 S 4.449342 4.379375 4.107537 5.084484 4.896281 18 O 5.717706 5.357041 4.425753 6.376644 6.183245 19 O 3.849906 3.515091 3.810838 4.226717 4.446343 16 17 18 19 16 H 0.000000 17 S 4.538406 0.000000 18 O 5.584903 1.410546 0.000000 19 O 4.709952 1.409687 2.615876 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3635704 0.7829851 0.7641173 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5061930906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000464 -0.000098 0.000452 Rot= 1.000000 0.000040 0.000011 0.000037 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) = -0.113123735811E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=5.77D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.69D-07 Max=9.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.08D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=9.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.77D-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 -0.000337346 -0.000092905 0.000332496 2 6 -0.000263203 -0.000070584 0.000274203 3 6 -0.000237641 -0.000051667 0.000244903 4 6 -0.000299660 -0.000044803 0.000273864 5 6 -0.000489036 -0.000064326 0.000468809 6 6 -0.000469463 -0.000079491 0.000464272 7 1 -0.000009317 -0.000004383 0.000012335 8 1 -0.000026599 -0.000008943 0.000025574 9 1 -0.000015685 -0.000006978 0.000016844 10 6 -0.000155947 -0.000042235 0.000179315 11 6 -0.000165423 -0.000003404 0.000127547 12 1 -0.000051772 -0.000000433 0.000054529 13 1 -0.000050048 -0.000005356 0.000047909 14 1 -0.000018170 0.000001048 0.000012942 15 1 0.000002266 -0.000002932 -0.000000979 16 1 -0.000011054 -0.000001905 0.000013025 17 16 0.001378065 0.000119574 -0.001432709 18 8 0.000147524 0.000222288 0.000029061 19 8 0.001072511 0.000137436 -0.001143937 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432709 RMS 0.000379403 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 = 0.000000037 at pt 37 Maximum DWI gradient std dev = 0.005032780 at pt 95 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 8.18505 # 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 0.452043 -0.380331 1.844296 2 6 0 -0.084311 0.794962 1.459371 3 6 0 -1.227321 0.870663 0.532238 4 6 0 -1.769504 -0.416924 0.021055 5 6 0 -1.112702 -1.654558 0.479754 6 6 0 -0.073085 -1.641600 1.336347 7 1 0 -1.348877 3.004762 0.547969 8 1 0 1.291340 -0.430299 2.538905 9 1 0 0.296721 1.743881 1.839396 10 6 0 -1.732501 2.064958 0.180548 11 6 0 -2.808339 -0.481300 -0.828274 12 1 0 -1.507894 -2.588987 0.078547 13 1 0 0.410105 -2.557639 1.672252 14 1 0 -3.203231 -1.410939 -1.212085 15 1 0 -3.332009 0.385778 -1.203385 16 1 0 -2.569127 2.186507 -0.491748 17 16 0 1.570560 0.365876 -1.005001 18 8 0 2.790433 0.607858 -0.339960 19 8 0 0.966732 -0.726890 -1.658887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348020 0.000000 3 C 2.471184 1.473696 0.000000 4 C 2.874164 2.525331 1.487666 0.000000 5 C 2.435992 2.831499 2.528366 1.474290 0.000000 6 C 1.457591 2.439692 2.879291 2.471368 1.347117 7 H 4.047547 2.704255 2.137616 3.487478 4.665801 8 H 1.090595 2.135198 3.473164 3.963396 3.393867 9 H 2.129889 1.090895 2.189493 3.499247 3.922307 10 C 3.676919 2.442296 1.343590 2.487277 3.782655 11 C 4.216980 3.779219 2.485641 1.343385 2.441855 12 H 3.440550 3.922292 3.500533 2.188516 1.091009 13 H 2.184497 3.395541 3.966617 3.472723 2.134607 14 H 4.874900 4.661581 3.486057 2.136416 2.700367 15 H 4.918773 4.219626 2.770777 2.141263 3.452716 16 H 4.601438 3.452184 2.140195 2.771321 4.221229 17 S 3.150620 2.999308 3.232036 3.580726 3.672404 18 O 3.348964 3.396580 4.119726 4.687594 4.585294 19 O 3.557710 3.625501 3.488133 3.225721 3.123844 6 7 8 9 10 6 C 0.000000 7 H 4.882404 0.000000 8 H 2.185189 4.768040 0.000000 9 H 3.442572 2.442457 2.491111 0.000000 10 C 4.222334 1.079536 4.575124 2.640570 0.000000 11 C 3.676071 4.022028 5.305456 4.659323 2.942547 12 H 2.130324 5.615663 4.306855 5.013080 4.660478 13 H 1.088775 5.941240 2.460333 4.306259 5.308893 14 H 4.042960 5.102435 5.935718 5.613742 4.022976 15 H 4.602291 3.722786 6.003837 4.926524 2.700619 16 H 4.922049 1.799879 5.561990 3.720650 1.080139 17 S 3.494773 4.230668 3.642956 3.407662 3.899054 18 O 4.008716 4.864920 3.407772 3.501248 4.780272 19 O 3.299900 4.915026 4.220757 4.334929 4.296952 11 12 13 14 15 11 C 0.000000 12 H 2.637390 0.000000 13 H 4.574078 2.493912 0.000000 14 H 1.080500 2.434687 4.763457 0.000000 15 H 1.080168 3.717523 5.562051 1.801347 0.000000 16 H 2.699568 4.925119 6.005468 3.723250 2.081115 17 S 4.463597 4.402519 4.130531 5.097945 4.906621 18 O 5.724593 5.373135 4.442447 6.384368 6.187011 19 O 3.873163 3.551036 3.841609 4.249253 4.463708 16 17 18 19 16 H 0.000000 17 S 4.551388 0.000000 18 O 5.589280 1.410292 0.000000 19 O 4.727832 1.409365 2.616678 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3577476 0.7769574 0.7589272 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0523574167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000474 -0.000093 0.000462 Rot= 1.000000 0.000035 0.000011 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) = -0.115043496244E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=5.75D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.57D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.04D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=9.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.76D-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 -0.000320932 -0.000082951 0.000317509 2 6 -0.000249556 -0.000062873 0.000260353 3 6 -0.000221764 -0.000044566 0.000228029 4 6 -0.000271382 -0.000037510 0.000246593 5 6 -0.000433254 -0.000053982 0.000410438 6 6 -0.000429183 -0.000069920 0.000422328 7 1 -0.000009924 -0.000003732 0.000012926 8 1 -0.000025959 -0.000008064 0.000025468 9 1 -0.000015334 -0.000006304 0.000016617 10 6 -0.000153006 -0.000036030 0.000175073 11 6 -0.000158536 -0.000001614 0.000124113 12 1 -0.000045011 -0.000000581 0.000046125 13 1 -0.000045644 -0.000004565 0.000043235 14 1 -0.000016916 0.000001059 0.000012151 15 1 0.000000151 -0.000002277 0.000000834 16 1 -0.000010850 -0.000001533 0.000012686 17 16 0.001299229 0.000117934 -0.001354344 18 8 0.000121746 0.000193233 0.000021636 19 8 0.000986126 0.000104279 -0.001021771 ------------------------------------------------------------------- Cartesian Forces: Max 0.001354344 RMS 0.000351272 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 = 0.000000034 at pt 41 Maximum DWI gradient std dev = 0.005473269 at pt 143 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 8.48822 # 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 0.444849 -0.381957 1.851430 2 6 0 -0.089937 0.793528 1.465284 3 6 0 -1.232195 0.869678 0.537331 4 6 0 -1.775321 -0.417629 0.026511 5 6 0 -1.121962 -1.655713 0.488667 6 6 0 -0.082573 -1.643128 1.345466 7 1 0 -1.351639 3.003876 0.551569 8 1 0 1.284271 -0.432339 2.545787 9 1 0 0.292575 1.742379 1.843898 10 6 0 -1.735980 2.064227 0.184500 11 6 0 -2.811977 -0.481356 -0.825543 12 1 0 -1.519563 -2.590165 0.089952 13 1 0 0.398441 -2.559498 1.683626 14 1 0 -3.207684 -1.410814 -1.208925 15 1 0 -3.332926 0.386141 -1.203455 16 1 0 -2.572076 2.186175 -0.488371 17 16 0 1.581035 0.366829 -1.016568 18 8 0 2.793287 0.611217 -0.339099 19 8 0 0.982857 -0.725528 -1.675660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347913 0.000000 3 C 2.471017 1.473652 0.000000 4 C 2.874154 2.525369 1.487644 0.000000 5 C 2.436078 2.831543 2.528264 1.474218 0.000000 6 C 1.457644 2.439611 2.879046 2.471211 1.347068 7 H 4.047330 2.704147 2.137586 3.487390 4.665670 8 H 1.090550 2.135107 3.473002 3.963341 3.393868 9 H 2.129800 1.090863 2.189440 3.499247 3.922320 10 C 3.676749 2.442241 1.343591 2.487191 3.782524 11 C 4.216987 3.779248 2.485644 1.343395 2.441805 12 H 3.440626 3.922340 3.500463 2.188458 1.090991 13 H 2.184490 3.395433 3.966385 3.472589 2.134568 14 H 4.874968 4.661637 3.486059 2.136441 2.700376 15 H 4.918728 4.219610 2.770779 2.141260 3.452652 16 H 4.601283 3.452137 2.140213 2.771230 4.221082 17 S 3.174431 3.022219 3.252956 3.601183 3.696296 18 O 3.361544 3.406173 4.127886 4.697273 4.599276 19 O 3.584391 3.650198 3.514039 3.255723 3.159085 6 7 8 9 10 6 C 0.000000 7 H 4.882156 0.000000 8 H 2.185187 4.767862 0.000000 9 H 3.442503 2.442321 2.491086 0.000000 10 C 4.222094 1.079536 4.574979 2.640497 0.000000 11 C 3.675954 4.021923 5.305423 4.659308 2.942439 12 H 2.130290 5.615567 4.306835 5.013094 4.660380 13 H 1.088788 5.940998 2.460248 4.306163 5.308668 14 H 4.042919 5.102326 5.935733 5.613748 4.022866 15 H 4.602143 3.722652 6.003768 4.926459 2.700486 16 H 4.921803 1.799882 5.561847 3.720572 1.080131 17 S 3.519478 4.244249 3.662937 3.425570 3.914884 18 O 4.023730 4.868113 3.418875 3.506930 4.785358 19 O 3.332317 4.931417 4.242337 4.353658 4.316828 11 12 13 14 15 11 C 0.000000 12 H 2.637336 0.000000 13 H 4.573990 2.493888 0.000000 14 H 1.080490 2.434687 4.763450 0.000000 15 H 1.080165 3.717470 5.561935 1.801323 0.000000 16 H 2.699436 4.925004 6.005243 3.723107 2.080951 17 S 4.478221 4.425146 4.153669 5.111639 4.917552 18 O 5.731433 5.388285 4.458715 6.391937 6.190982 19 O 3.896547 3.585578 3.871665 4.271779 4.481604 16 17 18 19 16 H 0.000000 17 S 4.564794 0.000000 18 O 5.593737 1.410051 0.000000 19 O 4.746074 1.409065 2.617430 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3520295 0.7709867 0.7536549 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6017920974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000481 -0.000086 0.000469 Rot= 1.000000 0.000029 0.000011 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) = -0.116809590177E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.45D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.00D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305174 -0.000073459 0.000303812 2 6 -0.000240006 -0.000055481 0.000251579 3 6 -0.000208366 -0.000037914 0.000214478 4 6 -0.000246246 -0.000030798 0.000222930 5 6 -0.000382785 -0.000044830 0.000358778 6 6 -0.000390518 -0.000060877 0.000382250 7 1 -0.000010309 -0.000003133 0.000013285 8 1 -0.000025285 -0.000007200 0.000025299 9 1 -0.000015484 -0.000005535 0.000017082 10 6 -0.000148505 -0.000030285 0.000169555 11 6 -0.000150495 0.000000453 0.000119570 12 1 -0.000038951 -0.000000728 0.000038799 13 1 -0.000041244 -0.000003940 0.000038684 14 1 -0.000015543 0.000001089 0.000011200 15 1 -0.000001538 -0.000001623 0.000002262 16 1 -0.000010291 -0.000001188 0.000012023 17 16 0.001226843 0.000114065 -0.001281649 18 8 0.000097197 0.000167467 0.000013969 19 8 0.000906702 0.000073919 -0.000913904 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281649 RMS 0.000325940 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 = 0.000000032 at pt 43 Maximum DWI gradient std dev = 0.006067693 at pt 143 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 8.79139 # 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 0.437425 -0.383518 1.858842 2 6 0 -0.095838 0.792161 1.471527 3 6 0 -1.237178 0.868773 0.542550 4 6 0 -1.781054 -0.418248 0.031862 5 6 0 -1.130825 -1.656747 0.497097 6 6 0 -0.091909 -1.644556 1.354406 7 1 0 -1.354730 3.003053 0.555547 8 1 0 1.276789 -0.434323 2.553167 9 1 0 0.287960 1.740924 1.848965 10 6 0 -1.739625 2.063567 0.188639 11 6 0 -2.815700 -0.481354 -0.822693 12 1 0 -1.530432 -2.591175 0.100381 13 1 0 0.387072 -2.561238 1.694638 14 1 0 -3.212099 -1.410625 -1.205785 15 1 0 -3.334217 0.386528 -1.203049 16 1 0 -2.575078 2.185915 -0.484945 17 16 0 1.591699 0.367784 -1.028495 18 8 0 2.795999 0.614423 -0.338259 19 8 0 0.998954 -0.724541 -1.691934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347814 0.000000 3 C 2.470860 1.473610 0.000000 4 C 2.874145 2.525407 1.487624 0.000000 5 C 2.436159 2.831583 2.528167 1.474151 0.000000 6 C 1.457692 2.439534 2.878815 2.471066 1.347024 7 H 4.047129 2.704047 2.137554 3.487305 4.665542 8 H 1.090505 2.135021 3.472848 3.963287 3.393869 9 H 2.129716 1.090830 2.189387 3.499243 3.922329 10 C 3.676594 2.442194 1.343592 2.487107 3.782396 11 C 4.216991 3.779277 2.485651 1.343405 2.441761 12 H 3.440696 3.922380 3.500393 2.188405 1.090974 13 H 2.184482 3.395330 3.966166 3.472463 2.134530 14 H 4.875029 4.661690 3.486064 2.136463 2.700386 15 H 4.918681 4.219597 2.770785 2.141257 3.452594 16 H 4.601140 3.452095 2.140230 2.771141 4.220939 17 S 3.198987 3.045979 3.274403 3.621832 3.719986 18 O 3.374316 3.416085 4.136065 4.706677 4.612589 19 O 3.611041 3.675111 3.540036 3.285382 3.193246 6 7 8 9 10 6 C 0.000000 7 H 4.881922 0.000000 8 H 2.185183 4.767697 0.000000 9 H 3.442436 2.442198 2.491060 0.000000 10 C 4.221867 1.079536 4.574845 2.640432 0.000000 11 C 3.675845 4.021824 5.305384 4.659289 2.942338 12 H 2.130261 5.615463 4.306815 5.013100 4.660276 13 H 1.088800 5.940769 2.460169 4.306069 5.308455 14 H 4.042882 5.102221 5.935739 5.613748 4.022762 15 H 4.602004 3.722530 6.003693 4.926393 2.700367 16 H 4.921570 1.799885 5.561713 3.720503 1.080123 17 S 3.544328 4.258553 3.683863 3.444564 3.931262 18 O 4.038330 4.871652 3.430483 3.513290 4.790566 19 O 3.364014 4.948329 4.264071 4.372870 4.337040 11 12 13 14 15 11 C 0.000000 12 H 2.637295 0.000000 13 H 4.573906 2.493867 0.000000 14 H 1.080480 2.434702 4.763444 0.000000 15 H 1.080162 3.717429 5.561825 1.801299 0.000000 16 H 2.699314 4.924883 6.005029 3.722970 2.080808 17 S 4.493168 4.447190 4.176810 5.125490 4.929044 18 O 5.738167 5.402431 4.474418 6.399270 6.195106 19 O 3.919988 3.618633 3.900862 4.294184 4.499984 16 17 18 19 16 H 0.000000 17 S 4.578545 0.000000 18 O 5.598175 1.409820 0.000000 19 O 4.764586 1.408784 2.618136 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3464015 0.7650767 0.7483189 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1547133964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000487 -0.000079 0.000476 Rot= 1.000000 0.000023 0.000011 0.000029 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) = -0.118438224347E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.33D-07 Max=9.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.96D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.94D-09 Max=9.53D-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 -0.000290426 -0.000064526 0.000291628 2 6 -0.000233497 -0.000048390 0.000246469 3 6 -0.000196873 -0.000031688 0.000203499 4 6 -0.000223707 -0.000024590 0.000202266 5 6 -0.000336964 -0.000036690 0.000312874 6 6 -0.000353952 -0.000052401 0.000344637 7 1 -0.000010546 -0.000002587 0.000013483 8 1 -0.000024643 -0.000006372 0.000025125 9 1 -0.000015976 -0.000004708 0.000018002 10 6 -0.000143028 -0.000024962 0.000163333 11 6 -0.000141869 0.000002651 0.000114496 12 1 -0.000033477 -0.000000857 0.000032370 13 1 -0.000036956 -0.000003453 0.000034362 14 1 -0.000014123 0.000001133 0.000010179 15 1 -0.000002908 -0.000000982 0.000003402 16 1 -0.000009484 -0.000000869 0.000011169 17 16 0.001160208 0.000108087 -0.001214038 18 8 0.000073796 0.000144693 0.000006207 19 8 0.000834426 0.000046511 -0.000819463 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214038 RMS 0.000303198 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 = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.006814428 at pt 143 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 9.09455 # 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 0.429773 -0.384996 1.866544 2 6 0 -0.102070 0.790875 1.478182 3 6 0 -1.242282 0.867958 0.547922 4 6 0 -1.786691 -0.418771 0.037115 5 6 0 -1.139253 -1.657654 0.505022 6 6 0 -0.101030 -1.645870 1.363116 7 1 0 -1.358132 3.002305 0.559889 8 1 0 1.268888 -0.436230 2.561070 9 1 0 0.282756 1.739527 1.854751 10 6 0 -1.743408 2.062991 0.192942 11 6 0 -2.819480 -0.481283 -0.819741 12 1 0 -1.540446 -2.592014 0.109800 13 1 0 0.376101 -2.562842 1.705190 14 1 0 -3.216420 -1.410360 -1.202716 15 1 0 -3.335863 0.386951 -1.202178 16 1 0 -2.578060 2.185738 -0.481548 17 16 0 1.602534 0.368713 -1.040773 18 8 0 2.798538 0.617476 -0.337449 19 8 0 1.014997 -0.723950 -1.707723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347722 0.000000 3 C 2.470714 1.473571 0.000000 4 C 2.874138 2.525444 1.487608 0.000000 5 C 2.436236 2.831622 2.528077 1.474091 0.000000 6 C 1.457737 2.439460 2.878598 2.470932 1.346986 7 H 4.046944 2.703956 2.137522 3.487222 4.665419 8 H 1.090461 2.134938 3.472701 3.963234 3.393870 9 H 2.129636 1.090796 2.189333 3.499238 3.922335 10 C 3.676452 2.442153 1.343593 2.487026 3.782274 11 C 4.216995 3.779306 2.485660 1.343414 2.441722 12 H 3.440762 3.922414 3.500323 2.188357 1.090956 13 H 2.184475 3.395232 3.965958 3.472346 2.134495 14 H 4.875086 4.661741 3.486070 2.136482 2.700398 15 H 4.918636 4.219586 2.770794 2.141254 3.452541 16 H 4.601008 3.452059 2.140246 2.771054 4.220799 17 S 3.224274 3.070673 3.296389 3.642640 3.743400 18 O 3.387268 3.426385 4.144255 4.715764 4.625167 19 O 3.637686 3.700341 3.566148 3.314671 3.226272 6 7 8 9 10 6 C 0.000000 7 H 4.881701 0.000000 8 H 2.185177 4.767545 0.000000 9 H 3.442369 2.442088 2.491036 0.000000 10 C 4.221654 1.079536 4.574721 2.640376 0.000000 11 C 3.675745 4.021729 5.305344 4.659268 2.942242 12 H 2.130237 5.615356 4.306796 5.013100 4.660170 13 H 1.088810 5.940551 2.460097 4.305980 5.308253 14 H 4.042848 5.102119 5.935740 5.613745 4.022660 15 H 4.601874 3.722416 6.003616 4.926326 2.700257 16 H 4.921350 1.799888 5.561587 3.720440 1.080114 17 S 3.569224 4.273578 3.705743 3.464824 3.948159 18 O 4.052425 4.875503 3.442606 3.520497 4.795843 19 O 3.394923 4.965761 4.286005 4.392734 4.357564 11 12 13 14 15 11 C 0.000000 12 H 2.637264 0.000000 13 H 4.573828 2.493847 0.000000 14 H 1.080470 2.434727 4.763438 0.000000 15 H 1.080157 3.717397 5.561722 1.801275 0.000000 16 H 2.699196 4.924759 6.004823 3.722836 2.080675 17 S 4.508387 4.468563 4.199818 5.139421 4.941068 18 O 5.744737 5.415500 4.489432 6.406288 6.199337 19 O 3.943426 3.650115 3.929082 4.316373 4.518812 16 17 18 19 16 H 0.000000 17 S 4.592568 0.000000 18 O 5.602501 1.409601 0.000000 19 O 4.783288 1.408522 2.618796 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3408502 0.7592323 0.7429390 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7114171661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000490 -0.000070 0.000481 Rot= 1.000000 0.000016 0.000012 0.000026 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) = -0.119944474409E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.21D-07 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.92D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.67D-09 Max=9.41D-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 -0.000276870 -0.000056219 0.000280953 2 6 -0.000229130 -0.000041628 0.000243838 3 6 -0.000186819 -0.000025869 0.000194468 4 6 -0.000203331 -0.000018846 0.000184103 5 6 -0.000295243 -0.000029417 0.000271935 6 6 -0.000319779 -0.000044475 0.000309849 7 1 -0.000010688 -0.000002095 0.000013569 8 1 -0.000024074 -0.000005595 0.000024970 9 1 -0.000016691 -0.000003880 0.000019179 10 6 -0.000137027 -0.000020035 0.000156828 11 6 -0.000133101 0.000004877 0.000109295 12 1 -0.000028498 -0.000000939 0.000026710 13 1 -0.000032864 -0.000003067 0.000030335 14 1 -0.000012709 0.000001194 0.000009156 15 1 -0.000004039 -0.000000369 0.000004339 16 1 -0.000008504 -0.000000578 0.000010236 17 16 0.001098583 0.000100178 -0.001150895 18 8 0.000051536 0.000124644 -0.000001500 19 8 0.000769248 0.000022117 -0.000737368 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150895 RMS 0.000282809 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 = 0.000000026 at pt 53 Maximum DWI gradient std dev = 0.007699718 at pt 143 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 9.39771 # 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 0.421899 -0.386374 1.874553 2 6 0 -0.108674 0.789681 1.485312 3 6 0 -1.247513 0.867242 0.553468 4 6 0 -1.792215 -0.419192 0.042269 5 6 0 -1.147202 -1.658426 0.512417 6 6 0 -0.109885 -1.647055 1.371557 7 1 0 -1.361830 3.001643 0.564583 8 1 0 1.260562 -0.438040 2.569523 9 1 0 0.276867 1.738201 1.861381 10 6 0 -1.747306 2.062507 0.197390 11 6 0 -2.823291 -0.481135 -0.816702 12 1 0 -1.549547 -2.592683 0.118169 13 1 0 0.365616 -2.564296 1.715205 14 1 0 -3.220601 -1.410010 -1.199753 15 1 0 -3.337854 0.387420 -1.200846 16 1 0 -2.580960 2.185653 -0.478246 17 16 0 1.613516 0.369587 -1.053384 18 8 0 2.800875 0.620376 -0.336679 19 8 0 1.030966 -0.723769 -1.723051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347636 0.000000 3 C 2.470577 1.473534 0.000000 4 C 2.874133 2.525482 1.487594 0.000000 5 C 2.436310 2.831659 2.527992 1.474036 0.000000 6 C 1.457777 2.439390 2.878394 2.470807 1.346952 7 H 4.046773 2.703870 2.137490 3.487142 4.665301 8 H 1.090417 2.134859 3.472561 3.963183 3.393870 9 H 2.129561 1.090761 2.189279 3.499231 3.922341 10 C 3.676322 2.442119 1.343594 2.486948 3.782157 11 C 4.217000 3.779337 2.485671 1.343423 2.441689 12 H 3.440825 3.922446 3.500255 2.188312 1.090939 13 H 2.184469 3.395139 3.965762 3.472236 2.134461 14 H 4.875140 4.661792 3.486077 2.136498 2.700411 15 H 4.918594 4.219580 2.770806 2.141251 3.452493 16 H 4.600885 3.452028 2.140263 2.770970 4.220666 17 S 3.250268 3.096352 3.318903 3.663555 3.766449 18 O 3.400385 3.437119 4.152439 4.724487 4.636941 19 O 3.664362 3.725976 3.592397 3.343572 3.258115 6 7 8 9 10 6 C 0.000000 7 H 4.881492 0.000000 8 H 2.185169 4.767404 0.000000 9 H 3.442305 2.441986 2.491014 0.000000 10 C 4.221453 1.079536 4.574606 2.640325 0.000000 11 C 3.675652 4.021637 5.305302 4.659245 2.942150 12 H 2.130216 5.615248 4.306777 5.013096 4.660062 13 H 1.088819 5.940343 2.460030 4.305895 5.308061 14 H 4.042818 5.102019 5.935738 5.613738 4.022560 15 H 4.601752 3.722307 6.003540 4.926261 2.700152 16 H 4.921142 1.799892 5.561470 3.720382 1.080106 17 S 3.594064 4.289314 3.728578 3.486486 3.965544 18 O 4.065936 4.879633 3.455260 3.528684 4.801137 19 O 3.424995 4.983717 4.308195 4.413401 4.378381 11 12 13 14 15 11 C 0.000000 12 H 2.637242 0.000000 13 H 4.573756 2.493829 0.000000 14 H 1.080459 2.434760 4.763435 0.000000 15 H 1.080152 3.717372 5.561625 1.801251 0.000000 16 H 2.699081 4.924634 6.004628 3.722702 2.080548 17 S 4.523826 4.489159 4.222560 5.153356 4.953597 18 O 5.751086 5.427412 4.503649 6.412920 6.203631 19 O 3.966817 3.679942 3.956240 4.338270 4.538064 16 17 18 19 16 H 0.000000 17 S 4.606790 0.000000 18 O 5.606629 1.409391 0.000000 19 O 4.802113 1.408278 2.619414 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3353647 0.7534592 0.7375357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2722798097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000491 -0.000061 0.000486 Rot= 1.000000 0.000010 0.000014 0.000023 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) = -0.121342113808E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.09D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.88D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.41D-09 Max=9.26D-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 -0.000264531 -0.000048573 0.000271606 2 6 -0.000226158 -0.000035241 0.000242702 3 6 -0.000177831 -0.000020454 0.000186876 4 6 -0.000184791 -0.000013547 0.000168046 5 6 -0.000257206 -0.000022888 0.000235357 6 6 -0.000288126 -0.000037063 0.000277996 7 1 -0.000010770 -0.000001661 0.000013571 8 1 -0.000023604 -0.000004883 0.000024829 9 1 -0.000017542 -0.000003113 0.000020445 10 6 -0.000130815 -0.000015487 0.000150320 11 6 -0.000124508 0.000007066 0.000104227 12 1 -0.000023942 -0.000000940 0.000021720 13 1 -0.000029019 -0.000002736 0.000026637 14 1 -0.000011340 0.000001277 0.000008179 15 1 -0.000004983 0.000000196 0.000005124 16 1 -0.000007410 -0.000000319 0.000009311 17 16 0.001041272 0.000090579 -0.001091471 18 8 0.000030387 0.000107064 -0.000009072 19 8 0.000710917 0.000000722 -0.000666404 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091471 RMS 0.000264509 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 = 0.000000023 at pt 59 Maximum DWI gradient std dev = 0.008708139 at pt 143 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 9.70087 # 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 0.413805 -0.387639 1.882876 2 6 0 -0.115679 0.788592 1.492959 3 6 0 -1.252870 0.866632 0.559199 4 6 0 -1.797609 -0.419503 0.047321 5 6 0 -1.154634 -1.659057 0.519257 6 6 0 -0.118428 -1.648099 1.379695 7 1 0 -1.365812 3.001078 0.569619 8 1 0 1.251801 -0.439736 2.578550 9 1 0 0.270222 1.736961 1.868941 10 6 0 -1.751296 2.062125 0.201965 11 6 0 -2.827113 -0.480902 -0.813585 12 1 0 -1.557677 -2.593178 0.125449 13 1 0 0.355689 -2.565586 1.724625 14 1 0 -3.224603 -1.409570 -1.196922 15 1 0 -3.340180 0.387946 -1.199050 16 1 0 -2.583730 2.185669 -0.475087 17 16 0 1.624614 0.370377 -1.066295 18 8 0 2.802978 0.623129 -0.335956 19 8 0 1.046848 -0.724004 -1.737952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347556 0.000000 3 C 2.470450 1.473500 0.000000 4 C 2.874131 2.525520 1.487583 0.000000 5 C 2.436383 2.831697 2.527914 1.473986 0.000000 6 C 1.457815 2.439324 2.878202 2.470692 1.346921 7 H 4.046613 2.703790 2.137457 3.487064 4.665188 8 H 1.090373 2.134783 3.472427 3.963134 3.393871 9 H 2.129491 1.090727 2.189225 3.499223 3.922346 10 C 3.676203 2.442089 1.343595 2.486873 3.782046 11 C 4.217007 3.779370 2.485684 1.343431 2.441660 12 H 3.440885 3.922475 3.500190 2.188272 1.090922 13 H 2.184463 3.395051 3.965577 3.472134 2.134428 14 H 4.875193 4.661844 3.486085 2.136512 2.700423 15 H 4.918557 4.219578 2.770820 2.141247 3.452450 16 H 4.600773 3.452000 2.140279 2.770887 4.220539 17 S 3.276928 3.123029 3.341919 3.684517 3.789037 18 O 3.413651 3.448313 4.160589 4.732799 4.647844 19 O 3.691109 3.752094 3.618803 3.372071 3.288745 6 7 8 9 10 6 C 0.000000 7 H 4.881295 0.000000 8 H 2.185160 4.767274 0.000000 9 H 3.442244 2.441892 2.490994 0.000000 10 C 4.221265 1.079536 4.574501 2.640280 0.000000 11 C 3.675568 4.021546 5.305263 4.659222 2.942059 12 H 2.130198 5.615140 4.306760 5.013091 4.659956 13 H 1.088828 5.940148 2.459969 4.305815 5.307880 14 H 4.042793 5.101919 5.935736 5.613731 4.022460 15 H 4.601640 3.722201 6.003466 4.926197 2.700051 16 H 4.920946 1.799896 5.561362 3.720329 1.080096 17 S 3.618745 4.305746 3.752355 3.509636 3.983374 18 O 4.078792 4.884007 3.468454 3.537943 4.806401 19 O 3.454207 5.002205 4.330705 4.434995 4.399479 11 12 13 14 15 11 C 0.000000 12 H 2.637226 0.000000 13 H 4.573690 2.493811 0.000000 14 H 1.080449 2.434797 4.763434 0.000000 15 H 1.080147 3.717353 5.561535 1.801228 0.000000 16 H 2.698966 4.924510 6.004443 3.722567 2.080420 17 S 4.539429 4.508868 4.244913 5.167222 4.966600 18 O 5.757164 5.438091 4.516981 6.419101 6.207949 19 O 3.990129 3.708049 3.982282 4.359817 4.557726 16 17 18 19 16 H 0.000000 17 S 4.621144 0.000000 18 O 5.610482 1.409191 0.000000 19 O 4.821009 1.408051 2.619991 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3299376 0.7477644 0.7321285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8377394410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000490 -0.000050 0.000490 Rot= 1.000000 0.000003 0.000015 0.000020 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) = -0.122643435841E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=9.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.96D-07 Max=8.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.84D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.17D-09 Max=9.10D-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 -0.000253306 -0.000041616 0.000263260 2 6 -0.000223948 -0.000029283 0.000242241 3 6 -0.000169615 -0.000015440 0.000180297 4 6 -0.000167839 -0.000008688 0.000153768 5 6 -0.000222530 -0.000017007 0.000202647 6 6 -0.000258998 -0.000030105 0.000249045 7 1 -0.000010818 -0.000001288 0.000013505 8 1 -0.000023234 -0.000004249 0.000024669 9 1 -0.000018461 -0.000002468 0.000021662 10 6 -0.000124609 -0.000011308 0.000143979 11 6 -0.000116302 0.000009171 0.000099434 12 1 -0.000019755 -0.000000815 0.000017340 13 1 -0.000025454 -0.000002418 0.000023275 14 1 -0.000010041 0.000001391 0.000007275 15 1 -0.000005775 0.000000690 0.000005806 16 1 -0.000006242 -0.000000090 0.000008461 17 16 0.000987459 0.000079552 -0.001034958 18 8 0.000010445 0.000091735 -0.000016410 19 8 0.000659024 -0.000017761 -0.000605298 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034958 RMS 0.000248007 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 = 0.000000019 at pt 63 Maximum DWI gradient std dev = 0.009807081 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 10.00403 # 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 0.405500 -0.388777 1.891518 2 6 0 -0.123096 0.787618 1.501148 3 6 0 -1.258348 0.866138 0.565121 4 6 0 -1.802854 -0.419698 0.052268 5 6 0 -1.161512 -1.659539 0.525524 6 6 0 -0.126621 -1.648994 1.387506 7 1 0 -1.370066 3.000617 0.574987 8 1 0 1.242605 -0.441304 2.588164 9 1 0 0.262779 1.735815 1.877486 10 6 0 -1.755361 2.061852 0.206656 11 6 0 -2.830928 -0.480578 -0.810394 12 1 0 -1.564790 -2.593497 0.131614 13 1 0 0.346375 -2.566703 1.733406 14 1 0 -3.228399 -1.409032 -1.194238 15 1 0 -3.342838 0.388533 -1.196787 16 1 0 -2.586330 2.185792 -0.472105 17 16 0 1.635795 0.371053 -1.079467 18 8 0 2.804819 0.625739 -0.335288 19 8 0 1.062641 -0.724656 -1.752471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347482 0.000000 3 C 2.470330 1.473468 0.000000 4 C 2.874131 2.525559 1.487574 0.000000 5 C 2.436453 2.831735 2.527842 1.473940 0.000000 6 C 1.457850 2.439262 2.878021 2.470584 1.346894 7 H 4.046465 2.703715 2.137424 3.486989 4.665083 8 H 1.090330 2.134711 3.472301 3.963087 3.393871 9 H 2.129427 1.090692 2.189171 3.499214 3.922351 10 C 3.676094 2.442063 1.343597 2.486802 3.781942 11 C 4.217017 3.779405 2.485698 1.343439 2.441635 12 H 3.440944 3.922504 3.500129 2.188235 1.090905 13 H 2.184458 3.394969 3.965403 3.472037 2.134396 14 H 4.875247 4.661896 3.486093 2.136524 2.700436 15 H 4.918524 4.219580 2.770834 2.141244 3.452410 16 H 4.600671 3.451976 2.140295 2.770808 4.220420 17 S 3.304198 3.150683 3.365389 3.705458 3.811067 18 O 3.427045 3.459970 4.168675 4.740653 4.657819 19 O 3.717970 3.778754 3.645386 3.400168 3.318151 6 7 8 9 10 6 C 0.000000 7 H 4.881108 0.000000 8 H 2.185149 4.767153 0.000000 9 H 3.442186 2.441805 2.490978 0.000000 10 C 4.221087 1.079536 4.574404 2.640239 0.000000 11 C 3.675492 4.021457 5.305226 4.659198 2.941970 12 H 2.130183 5.615034 4.306743 5.013085 4.659852 13 H 1.088836 5.939963 2.459911 4.305742 5.307710 14 H 4.042772 5.101820 5.935734 5.613722 4.022361 15 H 4.601536 3.722095 6.003397 4.926134 2.699951 16 H 4.920762 1.799900 5.561261 3.720280 1.080087 17 S 3.643165 4.322849 3.777041 3.534307 4.001607 18 O 4.090937 4.888590 3.482192 3.548324 4.811587 19 O 3.482556 5.021233 4.353594 4.457610 4.420853 11 12 13 14 15 11 C 0.000000 12 H 2.637217 0.000000 13 H 4.573631 2.493793 0.000000 14 H 1.080438 2.434838 4.763434 0.000000 15 H 1.080141 3.717338 5.561452 1.801206 0.000000 16 H 2.698851 4.924390 6.004269 3.722430 2.080290 17 S 4.555139 4.527583 4.266763 5.180951 4.980046 18 O 5.762926 5.447473 4.529363 6.424781 6.212257 19 O 4.013348 3.734398 4.007182 4.380983 4.577796 16 17 18 19 16 H 0.000000 17 S 4.635570 0.000000 18 O 5.613998 1.409002 0.000000 19 O 4.839941 1.407841 2.620527 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3245655 0.7421555 0.7267354 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4082597468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000488 -0.000039 0.000493 Rot= 1.000000 -0.000003 0.000017 0.000017 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) = -0.123859101113E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=9.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=4.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.89D-07 Max=8.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.80D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.97D-09 Max=8.91D-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 -0.000242997 -0.000035373 0.000255512 2 6 -0.000221970 -0.000023796 0.000241764 3 6 -0.000161928 -0.000010832 0.000174384 4 6 -0.000152294 -0.000004267 0.000141004 5 6 -0.000190981 -0.000011691 0.000173425 6 6 -0.000232288 -0.000023542 0.000222828 7 1 -0.000010841 -0.000000980 0.000013376 8 1 -0.000022955 -0.000003702 0.000024450 9 1 -0.000019397 -0.000001993 0.000022723 10 6 -0.000118541 -0.000007484 0.000137884 11 6 -0.000108609 0.000011155 0.000094974 12 1 -0.000015898 -0.000000530 0.000013523 13 1 -0.000022181 -0.000002075 0.000020240 14 1 -0.000008829 0.000001542 0.000006463 15 1 -0.000006430 0.000001093 0.000006406 16 1 -0.000005039 0.000000108 0.000007733 17 16 0.000936317 0.000067373 -0.000980472 18 8 -0.000008191 0.000078452 -0.000023457 19 8 0.000613052 -0.000033458 -0.000552759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980472 RMS 0.000232998 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 = 0.000000016 at pt 71 Maximum DWI gradient std dev = 0.010967178 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 10.30719 # 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 0.396995 -0.389780 1.900474 2 6 0 -0.130928 0.786764 1.509881 3 6 0 -1.263937 0.865763 0.571228 4 6 0 -1.807938 -0.419771 0.057104 5 6 0 -1.167812 -1.659868 0.531207 6 6 0 -0.134437 -1.649730 1.394972 7 1 0 -1.374578 3.000267 0.580676 8 1 0 1.232979 -0.442733 2.598366 9 1 0 0.254519 1.734773 1.887034 10 6 0 -1.759485 2.061694 0.211451 11 6 0 -2.834726 -0.480158 -0.807134 12 1 0 -1.570854 -2.593637 0.136651 13 1 0 0.337713 -2.567638 1.741525 14 1 0 -3.231973 -1.408395 -1.191706 15 1 0 -3.345823 0.389187 -1.194057 16 1 0 -2.588739 2.186027 -0.469318 17 16 0 1.647020 0.371585 -1.092850 18 8 0 2.806373 0.628219 -0.334681 19 8 0 1.078350 -0.725718 -1.766656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347413 0.000000 3 C 2.470219 1.473439 0.000000 4 C 2.874133 2.525600 1.487568 0.000000 5 C 2.436522 2.831774 2.527777 1.473898 0.000000 6 C 1.457883 2.439205 2.877851 2.470484 1.346870 7 H 4.046327 2.703643 2.137391 3.486917 4.664983 8 H 1.090287 2.134644 3.472181 3.963043 3.393872 9 H 2.129368 1.090658 2.189117 3.499205 3.922357 10 C 3.675994 2.442041 1.343599 2.486733 3.781845 11 C 4.217029 3.779442 2.485712 1.343447 2.441613 12 H 3.441000 3.922532 3.500072 2.188202 1.090890 13 H 2.184454 3.394893 3.965239 3.471947 2.134366 14 H 4.875301 4.661950 3.486100 2.136534 2.700449 15 H 4.918495 4.219585 2.770849 2.141240 3.452375 16 H 4.600576 3.451956 2.140311 2.770732 4.220307 17 S 3.332000 3.179258 3.389253 3.726308 3.832446 18 O 3.440544 3.472072 4.176665 4.748015 4.666825 19 O 3.744989 3.806002 3.672169 3.427880 3.346350 6 7 8 9 10 6 C 0.000000 7 H 4.880932 0.000000 8 H 2.185137 4.767041 0.000000 9 H 3.442132 2.441722 2.490966 0.000000 10 C 4.220920 1.079537 4.574315 2.640202 0.000000 11 C 3.675422 4.021369 5.305191 4.659174 2.941883 12 H 2.130171 5.614930 4.306728 5.013079 4.659751 13 H 1.088843 5.939787 2.459857 4.305675 5.307549 14 H 4.042756 5.101721 5.935734 5.613713 4.022262 15 H 4.601440 3.721991 6.003331 4.926072 2.699852 16 H 4.920590 1.799905 5.561168 3.720234 1.080077 17 S 3.667227 4.340589 3.802580 3.560484 4.020192 18 O 4.102330 4.893347 3.496466 3.559837 4.816656 19 O 3.510063 5.040813 4.376918 4.481313 4.442508 11 12 13 14 15 11 C 0.000000 12 H 2.637213 0.000000 13 H 4.573576 2.493777 0.000000 14 H 1.080427 2.434881 4.763438 0.000000 15 H 1.080135 3.717329 5.561375 1.801185 0.000000 16 H 2.698736 4.924274 6.004105 3.722293 2.080158 17 S 4.570903 4.545209 4.288005 5.194485 4.993900 18 O 5.768338 5.455513 4.540750 6.429923 6.216525 19 O 4.036478 3.758987 4.030948 4.401761 4.598282 16 17 18 19 16 H 0.000000 17 S 4.650015 0.000000 18 O 5.617128 1.408823 0.000000 19 O 4.858897 1.407648 2.621023 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3192494 0.7366394 0.7213718 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9842846132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000485 -0.000027 0.000496 Rot= 1.000000 -0.000010 0.000019 0.000014 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) = -0.124998041658E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=9.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.85D-07 Max=8.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.75D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.83D-09 Max=8.69D-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 -0.000233341 -0.000029840 0.000247929 2 6 -0.000219785 -0.000018813 0.000240717 3 6 -0.000154581 -0.000006627 0.000168838 4 6 -0.000138017 -0.000000293 0.000129525 5 6 -0.000162369 -0.000006869 0.000147364 6 6 -0.000207846 -0.000017328 0.000199109 7 1 -0.000010849 -0.000000738 0.000013187 8 1 -0.000022741 -0.000003247 0.000024123 9 1 -0.000020297 -0.000001720 0.000023541 10 6 -0.000112687 -0.000004002 0.000132064 11 6 -0.000101484 0.000012996 0.000090841 12 1 -0.000012350 -0.000000058 0.000010240 13 1 -0.000019199 -0.000001680 0.000017512 14 1 -0.000007715 0.000001730 0.000005749 15 1 -0.000006955 0.000001388 0.000006945 16 1 -0.000003825 0.000000278 0.000007146 17 16 0.000887019 0.000054330 -0.000927114 18 8 -0.000025389 0.000067027 -0.000030179 19 8 0.000572413 -0.000046534 -0.000507537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927114 RMS 0.000219175 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 = 0.000000013 at pt 77 Maximum DWI gradient std dev = 0.012163474 at pt 143 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 10.61034 # 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 0.388306 -0.390643 1.909727 2 6 0 -0.139161 0.786037 1.519145 3 6 0 -1.269628 0.865513 0.577513 4 6 0 -1.812849 -0.419720 0.061827 5 6 0 -1.173520 -1.660040 0.536303 6 6 0 -0.141857 -1.650302 1.402083 7 1 0 -1.379337 3.000033 0.586675 8 1 0 1.222936 -0.444017 2.609140 9 1 0 0.245449 1.733840 1.897571 10 6 0 -1.763656 2.061655 0.216343 11 6 0 -2.838501 -0.479641 -0.803803 12 1 0 -1.575858 -2.593595 0.140567 13 1 0 0.329726 -2.568384 1.748970 14 1 0 -3.235320 -1.407655 -1.189323 15 1 0 -3.349132 0.389911 -1.190860 16 1 0 -2.590942 2.186379 -0.466729 17 16 0 1.658250 0.371947 -1.106385 18 8 0 2.807622 0.630582 -0.334144 19 8 0 1.093997 -0.727178 -1.780566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347350 0.000000 3 C 2.470115 1.473412 0.000000 4 C 2.874137 2.525640 1.487564 0.000000 5 C 2.436589 2.831814 2.527717 1.473860 0.000000 6 C 1.457915 2.439151 2.877691 2.470391 1.346848 7 H 4.046197 2.703575 2.137357 3.486848 4.664888 8 H 1.090245 2.134580 3.472067 3.963002 3.393872 9 H 2.129315 1.090625 2.189064 3.499195 3.922365 10 C 3.675902 2.442023 1.343601 2.486668 3.781752 11 C 4.217042 3.779479 2.485726 1.343453 2.441595 12 H 3.441056 3.922561 3.500018 2.188172 1.090875 13 H 2.184452 3.394822 3.965084 3.471863 2.134338 14 H 4.875355 4.662004 3.486108 2.136542 2.700463 15 H 4.918470 4.219592 2.770863 2.141236 3.452344 16 H 4.600490 3.451940 2.140328 2.770660 4.220202 17 S 3.360243 3.208670 3.413443 3.746996 3.853092 18 O 3.454120 3.484590 4.184528 4.754858 4.674839 19 O 3.772203 3.833874 3.699179 3.455242 3.373389 6 7 8 9 10 6 C 0.000000 7 H 4.880765 0.000000 8 H 2.185125 4.766936 0.000000 9 H 3.442082 2.441644 2.490958 0.000000 10 C 4.220762 1.079537 4.574233 2.640169 0.000000 11 C 3.675360 4.021283 5.305160 4.659148 2.941797 12 H 2.130161 5.614829 4.306714 5.013075 4.659652 13 H 1.088850 5.939621 2.459807 4.305615 5.307396 14 H 4.042743 5.101623 5.935736 5.613702 4.022164 15 H 4.601351 3.721890 6.003270 4.926009 2.699756 16 H 4.920427 1.799911 5.561081 3.720191 1.080068 17 S 3.690838 4.358924 3.828893 3.588107 4.039080 18 O 4.112948 4.898247 3.511255 3.572459 4.821575 19 O 3.536771 5.060960 4.400719 4.506145 4.464462 11 12 13 14 15 11 C 0.000000 12 H 2.637215 0.000000 13 H 4.573528 2.493761 0.000000 14 H 1.080417 2.434928 4.763444 0.000000 15 H 1.080128 3.717325 5.561304 1.801166 0.000000 16 H 2.698623 4.924161 6.003949 3.722156 2.080028 17 S 4.586668 4.561664 4.308547 5.207771 5.008127 18 O 5.773376 5.462194 4.551122 6.434507 6.220732 19 O 4.059542 3.781850 4.053613 4.422172 4.619203 16 17 18 19 16 H 0.000000 17 S 4.664436 0.000000 18 O 5.619838 1.408653 0.000000 19 O 4.877885 1.407472 2.621480 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3139941 0.7312224 0.7160500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5661934017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000481 -0.000015 0.000499 Rot= 1.000000 -0.000016 0.000021 0.000011 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) = -0.126067450229E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=9.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.80D-07 Max=8.67D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.29D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.71D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.43D-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 -0.000224055 -0.000025010 0.000240103 2 6 -0.000217036 -0.000014344 0.000238659 3 6 -0.000147425 -0.000002828 0.000163413 4 6 -0.000124900 0.000003240 0.000119137 5 6 -0.000136550 -0.000002486 0.000124196 6 6 -0.000185479 -0.000011432 0.000177621 7 1 -0.000010840 -0.000000559 0.000012937 8 1 -0.000022556 -0.000002883 0.000023644 9 1 -0.000021117 -0.000001659 0.000024061 10 6 -0.000107081 -0.000000846 0.000126498 11 6 -0.000094933 0.000014674 0.000086999 12 1 -0.000009095 0.000000607 0.000007455 13 1 -0.000016498 -0.000001220 0.000015062 14 1 -0.000006706 0.000001954 0.000005135 15 1 -0.000007351 0.000001565 0.000007428 16 1 -0.000002635 0.000000422 0.000006714 17 16 0.000838761 0.000040723 -0.000874044 18 8 -0.000040991 0.000057274 -0.000036544 19 8 0.000536488 -0.000057194 -0.000468473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874044 RMS 0.000206248 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 = 0.000000010 at pt 83 Maximum DWI gradient std dev = 0.013379750 at pt 143 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 10.91350 # 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 0.379451 -0.391363 1.919254 2 6 0 -0.147776 0.785436 1.528908 3 6 0 -1.275410 0.865390 0.583965 4 6 0 -1.817584 -0.419541 0.066435 5 6 0 -1.178635 -1.660051 0.540819 6 6 0 -0.148872 -1.650707 1.408833 7 1 0 -1.384329 2.999918 0.592971 8 1 0 1.212500 -0.445155 2.620453 9 1 0 0.235592 1.733016 1.909058 10 6 0 -1.767869 2.061737 0.221329 11 6 0 -2.842251 -0.479023 -0.800400 12 1 0 -1.579811 -2.593368 0.143387 13 1 0 0.322421 -2.568938 1.755742 14 1 0 -3.238443 -1.406811 -1.187080 15 1 0 -3.352761 0.390705 -1.187202 16 1 0 -2.592943 2.186852 -0.464327 17 16 0 1.669444 0.372114 -1.120012 18 8 0 2.808551 0.632845 -0.333684 19 8 0 1.109615 -0.729021 -1.794264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347291 0.000000 3 C 2.470018 1.473387 0.000000 4 C 2.874142 2.525680 1.487561 0.000000 5 C 2.436654 2.831854 2.527662 1.473825 0.000000 6 C 1.457945 2.439101 2.877540 2.470304 1.346828 7 H 4.046076 2.703511 2.137324 3.486782 4.664797 8 H 1.090204 2.134520 3.471960 3.962963 3.393873 9 H 2.129269 1.090593 2.189012 3.499185 3.922374 10 C 3.675817 2.442009 1.343603 2.486606 3.781663 11 C 4.217057 3.779515 2.485740 1.343460 2.441581 12 H 3.441110 3.922590 3.499968 2.188145 1.090860 13 H 2.184451 3.394756 3.964938 3.471784 2.134310 14 H 4.875408 4.662056 3.486115 2.136549 2.700477 15 H 4.918446 4.219598 2.770875 2.141232 3.452316 16 H 4.600410 3.451926 2.140344 2.770591 4.220101 17 S 3.388822 3.238812 3.437880 3.767458 3.872933 18 O 3.467745 3.497485 4.192242 4.761169 4.681856 19 O 3.799654 3.862394 3.726454 3.482308 3.399341 6 7 8 9 10 6 C 0.000000 7 H 4.880604 0.000000 8 H 2.185112 4.766837 0.000000 9 H 3.442038 2.441571 2.490957 0.000000 10 C 4.220611 1.079538 4.574156 2.640140 0.000000 11 C 3.675302 4.021200 5.305129 4.659120 2.941716 12 H 2.130153 5.614729 4.306702 5.013072 4.659554 13 H 1.088858 5.939460 2.459761 4.305562 5.307249 14 H 4.042735 5.101527 5.935738 5.613689 4.022068 15 H 4.601269 3.721792 6.003209 4.925942 2.699666 16 H 4.920272 1.799917 5.561001 3.720152 1.080058 17 S 3.713911 4.377807 3.855880 3.617078 4.058219 18 O 4.122781 4.903261 3.526527 3.586139 4.826323 19 O 3.562741 5.081696 4.425031 4.532123 4.486743 11 12 13 14 15 11 C 0.000000 12 H 2.637223 0.000000 13 H 4.573484 2.493747 0.000000 14 H 1.080407 2.434979 4.763454 0.000000 15 H 1.080122 3.717326 5.561239 1.801147 0.000000 16 H 2.698516 4.924049 6.003798 3.722023 2.079908 17 S 4.602388 4.576890 4.328305 5.220769 5.022690 18 O 5.778030 5.467519 4.560478 6.438526 6.224861 19 O 4.082586 3.803063 4.075231 4.442260 4.640594 16 17 18 19 16 H 0.000000 17 S 4.678797 0.000000 18 O 5.622112 1.408494 0.000000 19 O 4.896936 1.407311 2.621900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3088080 0.7259084 0.7107794 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1542648528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000476 -0.000003 0.000501 Rot= 1.000000 -0.000022 0.000022 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127072868959E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=8.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.66D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000214866 -0.000020855 0.000231689 2 6 -0.000213441 -0.000010386 0.000235272 3 6 -0.000140346 0.000000562 0.000157908 4 6 -0.000112853 0.000006337 0.000109669 5 6 -0.000113384 0.000001506 0.000103666 6 6 -0.000164988 -0.000005841 0.000158080 7 1 -0.000010807 -0.000000437 0.000012627 8 1 -0.000022369 -0.000002605 0.000022986 9 1 -0.000021816 -0.000001800 0.000024249 10 6 -0.000101738 0.000002002 0.000121158 11 6 -0.000088935 0.000016179 0.000083390 12 1 -0.000006132 0.000001455 0.000005142 13 1 -0.000014063 -0.000000690 0.000012868 14 1 -0.000005803 0.000002209 0.000004615 15 1 -0.000007621 0.000001619 0.000007860 16 1 -0.000001499 0.000000545 0.000006427 17 16 0.000790833 0.000026788 -0.000820598 18 8 -0.000054857 0.000049018 -0.000042537 19 8 0.000504687 -0.000065605 -0.000434474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820598 RMS 0.000193957 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 = 0.000000008 at pt 89 Maximum DWI gradient std dev = 0.014614021 at pt 143 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 11.21666 # 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 0.370453 -0.391938 1.929022 2 6 0 -0.156745 0.784963 1.539132 3 6 0 -1.281272 0.865394 0.590568 4 6 0 -1.822144 -0.419234 0.070930 5 6 0 -1.183164 -1.659897 0.544771 6 6 0 -0.155477 -1.650942 1.415220 7 1 0 -1.389545 2.999922 0.599555 8 1 0 1.201701 -0.446147 2.632261 9 1 0 0.224987 1.732302 1.921435 10 6 0 -1.772120 2.061943 0.226409 11 6 0 -2.845980 -0.478304 -0.796923 12 1 0 -1.582737 -2.592952 0.145151 13 1 0 0.315797 -2.569297 1.761850 14 1 0 -3.241356 -1.405861 -1.184962 15 1 0 -3.356707 0.391570 -1.183091 16 1 0 -2.594753 2.187448 -0.462088 17 16 0 1.680563 0.372065 -1.133665 18 8 0 2.809156 0.635026 -0.333312 19 8 0 1.125250 -0.731232 -1.807817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347237 0.000000 3 C 2.469927 1.473365 0.000000 4 C 2.874148 2.525719 1.487560 0.000000 5 C 2.436718 2.831895 2.527611 1.473793 0.000000 6 C 1.457973 2.439055 2.877397 2.470222 1.346811 7 H 4.045960 2.703451 2.137291 3.486719 4.664709 8 H 1.090164 2.134465 3.471859 3.962925 3.393874 9 H 2.129228 1.090562 2.188961 3.499174 3.922385 10 C 3.675737 2.441999 1.343604 2.486547 3.781576 11 C 4.217069 3.779547 2.485753 1.343465 2.441570 12 H 3.441164 3.922620 3.499920 2.188122 1.090847 13 H 2.184450 3.394695 3.964799 3.471710 2.134285 14 H 4.875459 4.662105 3.486121 2.136554 2.700494 15 H 4.918420 4.219599 2.770886 2.141228 3.452292 16 H 4.600336 3.451917 2.140360 2.770527 4.220002 17 S 3.417622 3.269561 3.462488 3.787632 3.891908 18 O 3.481391 3.510711 4.199789 4.766949 4.687890 19 O 3.827376 3.891584 3.754040 3.509154 3.424305 6 7 8 9 10 6 C 0.000000 7 H 4.880448 0.000000 8 H 2.185098 4.766743 0.000000 9 H 3.441997 2.441504 2.490960 0.000000 10 C 4.220465 1.079540 4.574085 2.640116 0.000000 11 C 3.675250 4.021121 5.305097 4.659086 2.941639 12 H 2.130147 5.614628 4.306690 5.013070 4.659455 13 H 1.088865 5.939303 2.459717 4.305515 5.307105 14 H 4.042729 5.101434 5.935739 5.613671 4.021976 15 H 4.601190 3.721700 6.003147 4.925868 2.699584 16 H 4.920121 1.799924 5.560925 3.720118 1.080048 17 S 3.736364 4.397187 3.883423 3.647270 4.077562 18 O 4.131835 4.908366 3.542240 3.600808 4.830887 19 O 3.588049 5.103053 4.449877 4.559253 4.509397 11 12 13 14 15 11 C 0.000000 12 H 2.637238 0.000000 13 H 4.573445 2.493733 0.000000 14 H 1.080398 2.435037 4.763468 0.000000 15 H 1.080116 3.717335 5.561178 1.801130 0.000000 16 H 2.698419 4.923936 6.003651 3.721896 2.079807 17 S 4.618020 4.590841 4.347205 5.233444 5.037551 18 O 5.782300 5.471516 4.568832 6.441989 6.228905 19 O 4.105672 3.822732 4.095878 4.462098 4.662500 16 17 18 19 16 H 0.000000 17 S 4.693076 0.000000 18 O 5.623951 1.408345 0.000000 19 O 4.916107 1.407167 2.622283 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3037022 0.7206993 0.7055664 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7486616672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000471 0.000010 0.000502 Rot= 1.000000 -0.000028 0.000023 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128018377042E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.46D-03 Max=9.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.73D-07 Max=8.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.62D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=7.91D-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 -0.000205540 -0.000017327 0.000222432 2 6 -0.000208811 -0.000006922 0.000230363 3 6 -0.000133276 0.000003548 0.000152182 4 6 -0.000101804 0.000009008 0.000100974 5 6 -0.000092738 0.000005143 0.000085549 6 6 -0.000146183 -0.000000559 0.000140229 7 1 -0.000010747 -0.000000367 0.000012257 8 1 -0.000022142 -0.000002406 0.000022133 9 1 -0.000022360 -0.000002121 0.000024098 10 6 -0.000096651 0.000004561 0.000115997 11 6 -0.000083445 0.000017499 0.000079956 12 1 -0.000003461 0.000002461 0.000003265 13 1 -0.000011875 -0.000000097 0.000010904 14 1 -0.000005005 0.000002487 0.000004181 15 1 -0.000007766 0.000001553 0.000008238 16 1 -0.000000449 0.000000649 0.000006271 17 16 0.000742648 0.000012754 -0.000766341 18 8 -0.000066855 0.000042073 -0.000048136 19 8 0.000476460 -0.000071938 -0.000404552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766341 RMS 0.000182093 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 = 0.000000006 at pt 95 Maximum DWI gradient std dev = 0.015871268 at pt 143 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 11.51982 # 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 0.361335 -0.392371 1.938994 2 6 0 -0.166039 0.784614 1.549768 3 6 0 -1.287209 0.865528 0.597310 4 6 0 -1.826534 -0.418795 0.075317 5 6 0 -1.187124 -1.659575 0.548179 6 6 0 -0.161676 -1.651005 1.421244 7 1 0 -1.394977 3.000048 0.606418 8 1 0 1.190577 -0.446996 2.644504 9 1 0 0.213683 1.731693 1.934628 10 6 0 -1.776413 2.062274 0.231586 11 6 0 -2.849695 -0.477484 -0.793366 12 1 0 -1.584676 -2.592343 0.145913 13 1 0 0.309845 -2.569456 1.767306 14 1 0 -3.244077 -1.404805 -1.182951 15 1 0 -3.360968 0.392507 -1.178535 16 1 0 -2.596393 2.188170 -0.459982 17 16 0 1.691566 0.371777 -1.147277 18 8 0 2.809436 0.637148 -0.333038 19 8 0 1.140963 -0.733796 -1.821294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347188 0.000000 3 C 2.469843 1.473345 0.000000 4 C 2.874154 2.525756 1.487560 0.000000 5 C 2.436780 2.831935 2.527563 1.473764 0.000000 6 C 1.458000 2.439012 2.877261 2.470145 1.346796 7 H 4.045850 2.703395 2.137258 3.486659 4.664620 8 H 1.090125 2.134413 3.471764 3.962888 3.393875 9 H 2.129194 1.090534 2.188912 3.499160 3.922397 10 C 3.675662 2.441992 1.343606 2.486491 3.781489 11 C 4.217078 3.779574 2.485764 1.343470 2.441563 12 H 3.441216 3.922649 3.499873 2.188102 1.090835 13 H 2.184451 3.394639 3.964667 3.471640 2.134260 14 H 4.875506 4.662149 3.486126 2.136559 2.700514 15 H 4.918390 4.219592 2.770894 2.141224 3.452272 16 H 4.600265 3.451910 2.140377 2.770468 4.219902 17 S 3.446520 3.300785 3.487187 3.807462 3.909964 18 O 3.495029 3.524224 4.207160 4.772209 4.692970 19 O 3.855405 3.921464 3.781996 3.535872 3.448399 6 7 8 9 10 6 C 0.000000 7 H 4.880294 0.000000 8 H 2.185084 4.766655 0.000000 9 H 3.441962 2.441445 2.490970 0.000000 10 C 4.220321 1.079542 4.574019 2.640098 0.000000 11 C 3.675200 4.021048 5.305062 4.659045 2.941570 12 H 2.130144 5.614524 4.306681 5.013070 4.659352 13 H 1.088872 5.939146 2.459675 4.305476 5.306961 14 H 4.042727 5.101347 5.935737 5.613646 4.021889 15 H 4.601115 3.721619 6.003079 4.925783 2.699515 16 H 4.919972 1.799931 5.560853 3.720088 1.080039 17 S 3.758119 4.417012 3.911392 3.678539 4.097063 18 O 4.140127 4.913548 3.558346 3.616389 4.835266 19 O 3.612782 5.125072 4.475273 4.587530 4.532483 11 12 13 14 15 11 C 0.000000 12 H 2.637261 0.000000 13 H 4.573410 2.493721 0.000000 14 H 1.080388 2.435105 4.763485 0.000000 15 H 1.080110 3.717351 5.561121 1.801114 0.000000 16 H 2.698336 4.923818 6.003502 3.721781 2.079736 17 S 4.633524 4.603488 4.365181 5.245768 5.052673 18 O 5.786196 5.474232 4.576211 6.444916 6.232864 19 O 4.128884 3.840990 4.115635 4.481775 4.684984 16 17 18 19 16 H 0.000000 17 S 4.707255 0.000000 18 O 5.625368 1.408205 0.000000 19 O 4.935472 1.407037 2.622631 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2986896 0.7155948 0.7004153 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3494354815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000466 0.000022 0.000503 Rot= 1.000000 -0.000033 0.000024 0.000002 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) = -0.128906858474E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.42D-03 Max=9.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=4.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.70D-07 Max=8.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.16D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.57D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.96D-09 Max=8.75D-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 -0.000195904 -0.000014365 0.000212184 2 6 -0.000203053 -0.000003932 0.000223871 3 6 -0.000126176 0.000006138 0.000146143 4 6 -0.000091685 0.000011278 0.000092933 5 6 -0.000074487 0.000008452 0.000069622 6 6 -0.000128888 0.000004398 0.000123846 7 1 -0.000010657 -0.000000342 0.000011830 8 1 -0.000021835 -0.000002274 0.000021077 9 1 -0.000022723 -0.000002592 0.000023613 10 6 -0.000091807 0.000006847 0.000110971 11 6 -0.000078408 0.000018629 0.000076635 12 1 -0.000001084 0.000003589 0.000001785 13 1 -0.000009916 0.000000549 0.000009140 14 1 -0.000004308 0.000002777 0.000003822 15 1 -0.000007792 0.000001380 0.000008560 16 1 0.000000494 0.000000741 0.000006228 17 16 0.000693777 -0.000001147 -0.000711131 18 8 -0.000076840 0.000036261 -0.000053278 19 8 0.000451292 -0.000076386 -0.000377850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711131 RMS 0.000170504 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 = 0.000000007 at pt 17 Maximum DWI gradient std dev = 0.017158633 at pt 143 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 11.82298 # 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 0.352125 -0.392664 1.949125 2 6 0 -0.175625 0.784388 1.560766 3 6 0 -1.293212 0.865791 0.604177 4 6 0 -1.830765 -0.418223 0.079599 5 6 0 -1.190537 -1.659082 0.551067 6 6 0 -0.167472 -1.650895 1.426904 7 1 0 -1.400619 3.000295 0.613552 8 1 0 1.179171 -0.447708 2.657117 9 1 0 0.201732 1.731185 1.948559 10 6 0 -1.780754 2.062732 0.236868 11 6 0 -2.853408 -0.476561 -0.789724 12 1 0 -1.585676 -2.591532 0.145731 13 1 0 0.304550 -2.569414 1.772124 14 1 0 -3.246629 -1.403642 -1.181027 15 1 0 -3.365542 0.393513 -1.173544 16 1 0 -2.597892 2.189022 -0.457969 17 16 0 1.702411 0.371233 -1.160782 18 8 0 2.809397 0.639229 -0.332875 19 8 0 1.156822 -0.736699 -1.834762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347143 0.000000 3 C 2.469763 1.473327 0.000000 4 C 2.874159 2.525790 1.487561 0.000000 5 C 2.436840 2.831975 2.527517 1.473738 0.000000 6 C 1.458026 2.438972 2.877130 2.470072 1.346782 7 H 4.045743 2.703344 2.137225 3.486602 4.664529 8 H 1.090086 2.134366 3.471675 3.962851 3.393876 9 H 2.129166 1.090507 2.188865 3.499144 3.922410 10 C 3.675591 2.441988 1.343607 2.486438 3.781398 11 C 4.217081 3.779592 2.485775 1.343475 2.441560 12 H 3.441268 3.922678 3.499827 2.188084 1.090823 13 H 2.184453 3.394588 3.964540 3.471575 2.134238 14 H 4.875547 4.662184 3.486131 2.136562 2.700538 15 H 4.918351 4.219573 2.770900 2.141220 3.452255 16 H 4.600196 3.451907 2.140393 2.770413 4.219798 17 S 3.475389 3.332348 3.511897 3.826893 3.927054 18 O 3.508634 3.537981 4.214356 4.776970 4.697133 19 O 3.883774 3.952055 3.810390 3.562567 3.471753 6 7 8 9 10 6 C 0.000000 7 H 4.880139 0.000000 8 H 2.185070 4.766572 0.000000 9 H 3.441932 2.441396 2.490987 0.000000 10 C 4.220176 1.079545 4.573956 2.640087 0.000000 11 C 3.675153 4.020983 5.305020 4.658992 2.941510 12 H 2.130142 5.614413 4.306672 5.013072 4.659242 13 H 1.088880 5.938986 2.459637 4.305444 5.306814 14 H 4.042727 5.101266 5.935728 5.613611 4.021810 15 H 4.601041 3.721551 6.003002 4.925681 2.699464 16 H 4.919822 1.799939 5.560784 3.720065 1.080029 17 S 3.779098 4.437231 3.939644 3.710728 4.116677 18 O 4.147679 4.918800 3.574790 3.632798 4.839468 19 O 3.637028 5.147803 4.501222 4.616943 4.556075 11 12 13 14 15 11 C 0.000000 12 H 2.637295 0.000000 13 H 4.573379 2.493711 0.000000 14 H 1.080379 2.435186 4.763506 0.000000 15 H 1.080105 3.717378 5.561067 1.801100 0.000000 16 H 2.698273 4.923691 6.003349 3.721680 2.079708 17 S 4.648862 4.614810 4.382163 5.257716 5.068017 18 O 5.789737 5.475724 4.582649 6.447335 6.236743 19 O 4.152316 3.857986 4.134590 4.501396 4.708117 16 17 18 19 16 H 0.000000 17 S 4.721324 0.000000 18 O 5.626391 1.408074 0.000000 19 O 4.955127 1.406922 2.622947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2937846 0.7105924 0.6953289 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9565490227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000462 0.000034 0.000504 Rot= 1.000000 -0.000038 0.000025 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) = -0.129740317914E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=9.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.66D-07 Max=8.53D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.11D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.53D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.14D-09 Max=9.47D-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 -0.000185857 -0.000011906 0.000200894 2 6 -0.000196152 -0.000001386 0.000215839 3 6 -0.000119040 0.000008343 0.000139756 4 6 -0.000082431 0.000013164 0.000085453 5 6 -0.000058495 0.000011456 0.000055675 6 6 -0.000112948 0.000009018 0.000108745 7 1 -0.000010530 -0.000000354 0.000011350 8 1 -0.000021426 -0.000002198 0.000019832 9 1 -0.000022893 -0.000003183 0.000022820 10 6 -0.000087206 0.000008873 0.000106051 11 6 -0.000073771 0.000019569 0.000073377 12 1 0.000000998 0.000004800 0.000000660 13 1 -0.000008167 0.000001234 0.000007556 14 1 -0.000003705 0.000003071 0.000003529 15 1 -0.000007706 0.000001108 0.000008823 16 1 0.000001312 0.000000824 0.000006267 17 16 0.000644017 -0.000014780 -0.000655124 18 8 -0.000084757 0.000031402 -0.000057923 19 8 0.000428755 -0.000079055 -0.000353579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655124 RMS 0.000159104 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 = 0.000000008 at pt 9 Maximum DWI gradient std dev = 0.018495407 at pt 143 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 12.12615 # 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 0.342850 -0.392818 1.959370 2 6 0 -0.185471 0.784281 1.572074 3 6 0 -1.299281 0.866184 0.611155 4 6 0 -1.834849 -0.417516 0.083783 5 6 0 -1.193430 -1.658411 0.553457 6 6 0 -0.172870 -1.650607 1.432197 7 1 0 -1.406471 3.000664 0.620954 8 1 0 1.167531 -0.448287 2.670026 9 1 0 0.189189 1.730772 1.963145 10 6 0 -1.785153 2.063318 0.242264 11 6 0 -2.857131 -0.475533 -0.785990 12 1 0 -1.585791 -2.590513 0.144665 13 1 0 0.299900 -2.569166 1.776312 14 1 0 -3.249038 -1.402368 -1.179167 15 1 0 -3.370430 0.394588 -1.168126 16 1 0 -2.599284 2.190007 -0.456007 17 16 0 1.713055 0.370415 -1.174113 18 8 0 2.809051 0.641291 -0.332837 19 8 0 1.172907 -0.739933 -1.848288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347102 0.000000 3 C 2.469689 1.473311 0.000000 4 C 2.874162 2.525821 1.487562 0.000000 5 C 2.436899 2.832014 2.527472 1.473713 0.000000 6 C 1.458051 2.438935 2.877004 2.470001 1.346769 7 H 4.045640 2.703299 2.137192 3.486548 4.664432 8 H 1.090049 2.134324 3.471591 3.962812 3.393877 9 H 2.129145 1.090483 2.188819 3.499124 3.922425 10 C 3.675521 2.441989 1.343608 2.486387 3.781302 11 C 4.217075 3.779598 2.485783 1.343478 2.441561 12 H 3.441319 3.922706 3.499779 2.188070 1.090812 13 H 2.184456 3.394540 3.964417 3.471513 2.134217 14 H 4.875579 4.662210 3.486135 2.136564 2.700568 15 H 4.918301 4.219539 2.770903 2.141215 3.452243 16 H 4.600128 3.451908 2.140409 2.770363 4.219688 17 S 3.504097 3.364109 3.536543 3.845875 3.943132 18 O 3.522178 3.551943 4.221385 4.781260 4.700426 19 O 3.912511 3.983378 3.839296 3.589352 3.494501 6 7 8 9 10 6 C 0.000000 7 H 4.879981 0.000000 8 H 2.185056 4.766492 0.000000 9 H 3.441906 2.441359 2.491010 0.000000 10 C 4.220028 1.079549 4.573897 2.640084 0.000000 11 C 3.675107 4.020927 5.304969 4.658926 2.941463 12 H 2.130143 5.614292 4.306665 5.013076 4.659121 13 H 1.088888 5.938819 2.459601 4.305419 5.306661 14 H 4.042729 5.101194 5.935709 5.613563 4.021741 15 H 4.600966 3.721501 6.002911 4.925559 2.699436 16 H 4.919666 1.799948 5.560717 3.720050 1.080019 17 S 3.799223 4.457793 3.968031 3.743678 4.136363 18 O 4.154515 4.924123 3.591512 3.649956 4.843513 19 O 3.660878 5.171307 4.527720 4.647484 4.580256 11 12 13 14 15 11 C 0.000000 12 H 2.637340 0.000000 13 H 4.573350 2.493704 0.000000 14 H 1.080371 2.435284 4.763532 0.000000 15 H 1.080100 3.717416 5.561014 1.801086 0.000000 16 H 2.698236 4.923550 6.003186 3.721599 2.079737 17 S 4.663997 4.624787 4.398085 5.269265 5.083546 18 O 5.792950 5.476058 4.588179 6.449284 6.240557 19 O 4.176074 3.873878 4.152826 4.521078 4.731984 16 17 18 19 16 H 0.000000 17 S 4.735278 0.000000 18 O 5.627058 1.407951 0.000000 19 O 4.975181 1.406821 2.623231 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2890026 0.7056887 0.6903092 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5699125528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000457 0.000047 0.000504 Rot= 1.000000 -0.000043 0.000025 -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) = -0.130520208449E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.34D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.63D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.49D-08 Max=4.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.34D-09 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.89D-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 -0.000175374 -0.000009882 0.000188614 2 6 -0.000188162 0.000000742 0.000206405 3 6 -0.000111892 0.000010178 0.000133030 4 6 -0.000073993 0.000014688 0.000078454 5 6 -0.000044618 0.000014171 0.000043508 6 6 -0.000098236 0.000013288 0.000094783 7 1 -0.000010369 -0.000000397 0.000010827 8 1 -0.000020898 -0.000002168 0.000018421 9 1 -0.000022865 -0.000003864 0.000021753 10 6 -0.000082835 0.000010656 0.000101211 11 6 -0.000069480 0.000020322 0.000070147 12 1 0.000002789 0.000006056 -0.000000151 13 1 -0.000006612 0.000001946 0.000006131 14 1 -0.000003190 0.000003363 0.000003290 15 1 -0.000007514 0.000000750 0.000009027 16 1 0.000001993 0.000000901 0.000006369 17 16 0.000593322 -0.000028071 -0.000598811 18 8 -0.000090557 0.000027325 -0.000061984 19 8 0.000408489 -0.000080002 -0.000331024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598811 RMS 0.000147866 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 = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.019888693 at pt 143 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 12.42931 # 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 0.333542 -0.392834 1.969677 2 6 0 -0.195545 0.784291 1.583639 3 6 0 -1.305413 0.866709 0.618235 4 6 0 -1.838799 -0.416671 0.087876 5 6 0 -1.195828 -1.657558 0.555373 6 6 0 -0.177873 -1.650140 1.437116 7 1 0 -1.412534 3.001157 0.628623 8 1 0 1.155709 -0.448738 2.683151 9 1 0 0.176108 1.730449 1.978305 10 6 0 -1.789626 2.064033 0.247786 11 6 0 -2.860880 -0.474401 -0.782157 12 1 0 -1.585077 -2.589276 0.142775 13 1 0 0.295884 -2.568707 1.779876 14 1 0 -3.251331 -1.400982 -1.177352 15 1 0 -3.375635 0.395733 -1.162288 16 1 0 -2.600609 2.191129 -0.454049 17 16 0 1.723454 0.369305 -1.187204 18 8 0 2.808413 0.643350 -0.332940 19 8 0 1.189300 -0.743494 -1.861931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347064 0.000000 3 C 2.469619 1.473297 0.000000 4 C 2.874162 2.525847 1.487564 0.000000 5 C 2.436956 2.832053 2.527427 1.473691 0.000000 6 C 1.458076 2.438901 2.876880 2.469933 1.346758 7 H 4.045539 2.703260 2.137160 3.486497 4.664328 8 H 1.090013 2.134286 3.471512 3.962771 3.393878 9 H 2.129130 1.090460 2.188776 3.499100 3.922441 10 C 3.675452 2.441994 1.343607 2.486340 3.781197 11 C 4.217058 3.779591 2.485790 1.343480 2.441567 12 H 3.441370 3.922734 3.499729 2.188058 1.090802 13 H 2.184460 3.394496 3.964296 3.471454 2.134199 14 H 4.875599 4.662223 3.486138 2.136567 2.700604 15 H 4.918235 4.219486 2.770903 2.141209 3.452235 16 H 4.600060 3.451912 2.140424 2.770318 4.219566 17 S 3.532507 3.395930 3.561047 3.864355 3.958151 18 O 3.535635 3.566077 4.228261 4.785114 4.702896 19 O 3.941637 4.015454 3.868794 3.616345 3.516776 6 7 8 9 10 6 C 0.000000 7 H 4.879817 0.000000 8 H 2.185042 4.766418 0.000000 9 H 3.441885 2.441337 2.491041 0.000000 10 C 4.219874 1.079553 4.573841 2.640092 0.000000 11 C 3.675060 4.020884 5.304904 4.658842 2.941431 12 H 2.130145 5.614157 4.306660 5.013080 4.658987 13 H 1.088896 5.938641 2.459567 4.305400 5.306499 14 H 4.042730 5.101132 5.935676 5.613500 4.021683 15 H 4.600889 3.721473 6.002800 4.925411 2.699437 16 H 4.919503 1.799957 5.560652 3.720044 1.080009 17 S 3.818411 4.478649 3.996395 3.777226 4.156083 18 O 4.160662 4.929529 3.608448 3.667788 4.847427 19 O 3.684411 5.195653 4.554753 4.679142 4.605118 11 12 13 14 15 11 C 0.000000 12 H 2.637399 0.000000 13 H 4.573324 2.493699 0.000000 14 H 1.080363 2.435402 4.763561 0.000000 15 H 1.080095 3.717468 5.560961 1.801073 0.000000 16 H 2.698230 4.923391 6.003010 3.721542 2.079835 17 S 4.678891 4.633403 4.412872 5.280388 5.099218 18 O 5.795865 5.475302 4.592833 6.450801 6.244324 19 O 4.200272 3.888821 4.170414 4.540941 4.756676 16 17 18 19 16 H 0.000000 17 S 4.749113 0.000000 18 O 5.627416 1.407837 0.000000 19 O 4.995754 1.406733 2.623486 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2843601 0.7008793 0.6853578 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1894307649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000453 0.000059 0.000504 Rot= 1.000000 -0.000047 0.000025 -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) = -0.131247736238E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=9.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=8.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.03D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.45D-08 Max=4.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.55D-09 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.83D-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 -0.000164493 -0.000008226 0.000175469 2 6 -0.000179210 0.000002476 0.000195785 3 6 -0.000104776 0.000011649 0.000126014 4 6 -0.000066318 0.000015874 0.000071894 5 6 -0.000032709 0.000016614 0.000032925 6 6 -0.000084653 0.000017199 0.000081863 7 1 -0.000010173 -0.000000465 0.000010266 8 1 -0.000020245 -0.000002173 0.000016878 9 1 -0.000022647 -0.000004611 0.000020457 10 6 -0.000078695 0.000012206 0.000096448 11 6 -0.000065488 0.000020895 0.000066916 12 1 0.000004298 0.000007322 -0.000000695 13 1 -0.000005233 0.000002677 0.000004848 14 1 -0.000002754 0.000003647 0.000003095 15 1 -0.000007223 0.000000316 0.000009172 16 1 0.000002531 0.000000973 0.000006504 17 16 0.000541863 -0.000041019 -0.000542915 18 8 -0.000094266 0.000023875 -0.000065375 19 8 0.000390193 -0.000079229 -0.000309550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542915 RMS 0.000136816 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 = 0.000000009 at pt 21 Maximum DWI gradient std dev = 0.021353021 at pt 143 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 12.73248 # 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 0.324231 -0.392715 1.979994 2 6 0 -0.205815 0.784416 1.595410 3 6 0 -1.311608 0.867367 0.625405 4 6 0 -1.842632 -0.415685 0.091883 5 6 0 -1.197757 -1.656516 0.556834 6 6 0 -0.182483 -1.649489 1.441650 7 1 0 -1.418815 3.001775 0.636561 8 1 0 1.143761 -0.449066 2.696408 9 1 0 0.162543 1.730212 1.993960 10 6 0 -1.794188 2.064882 0.253448 11 6 0 -2.864670 -0.473160 -0.778221 12 1 0 -1.583587 -2.587811 0.140115 13 1 0 0.292494 -2.568031 1.782812 14 1 0 -3.253536 -1.399480 -1.175564 15 1 0 -3.381161 0.396947 -1.156038 16 1 0 -2.601910 2.192394 -0.452048 17 16 0 1.733560 0.367888 -1.199990 18 8 0 2.807503 0.645422 -0.333200 19 8 0 1.206086 -0.747378 -1.875741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.469552 1.473285 0.000000 4 C 2.874159 2.525867 1.487567 0.000000 5 C 2.437012 2.832091 2.527380 1.473671 0.000000 6 C 1.458099 2.438868 2.876759 2.469867 1.346748 7 H 4.045440 2.703228 2.137128 3.486448 4.664214 8 H 1.089978 2.134251 3.471438 3.962727 3.393879 9 H 2.129121 1.090440 2.188736 3.499071 3.922457 10 C 3.675383 2.442004 1.343606 2.486295 3.781081 11 C 4.217026 3.779567 2.485795 1.343482 2.441577 12 H 3.441420 3.922761 3.499676 2.188050 1.090793 13 H 2.184465 3.394455 3.964176 3.471398 2.134182 14 H 4.875607 4.662221 3.486140 2.136568 2.700647 15 H 4.918150 4.219410 2.770900 2.141203 3.452230 16 H 4.599991 3.451921 2.140439 2.770277 4.219431 17 S 3.560481 3.427672 3.585331 3.882277 3.972061 18 O 3.548976 3.580354 4.235004 4.788570 4.704592 19 O 3.971164 4.048301 3.898964 3.643658 3.538702 6 7 8 9 10 6 C 0.000000 7 H 4.879645 0.000000 8 H 2.185029 4.766347 0.000000 9 H 3.441869 2.441331 2.491079 0.000000 10 C 4.219712 1.079559 4.573787 2.640110 0.000000 11 C 3.675011 4.020854 5.304822 4.658739 2.941416 12 H 2.130149 5.614007 4.306656 5.013086 4.658835 13 H 1.088905 5.938451 2.459536 4.305387 5.306324 14 H 4.042732 5.101082 5.935627 5.613417 4.021639 15 H 4.600807 3.721470 6.002666 4.925233 2.699471 16 H 4.919327 1.799966 5.560587 3.720049 1.079999 17 S 3.836574 4.499750 4.024574 3.811213 4.175797 18 O 4.166140 4.935038 3.625529 3.686225 4.851245 19 O 3.707696 5.220912 4.582294 4.711902 4.630755 11 12 13 14 15 11 C 0.000000 12 H 2.637472 0.000000 13 H 4.573298 2.493698 0.000000 14 H 1.080356 2.435543 4.763595 0.000000 15 H 1.080090 3.717535 5.560906 1.801061 0.000000 16 H 2.698260 4.923210 6.002817 3.721512 2.080016 17 S 4.693503 4.640637 4.426444 5.291060 5.114993 18 O 5.798518 5.473527 4.596635 6.451929 6.248069 19 O 4.225020 3.902966 4.187414 4.561108 4.782289 16 17 18 19 16 H 0.000000 17 S 4.762829 0.000000 18 O 5.627520 1.407730 0.000000 19 O 5.016970 1.406659 2.623712 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2798745 0.6961600 0.6804769 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8150400147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000449 0.000071 0.000503 Rot= 1.000000 -0.000051 0.000024 -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) = -0.131924115404E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=4.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.57D-07 Max=8.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.00D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.41D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.75D-09 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.82D-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 -0.000153316 -0.000006877 0.000161653 2 6 -0.000169459 0.000003838 0.000184242 3 6 -0.000097744 0.000012775 0.000118779 4 6 -0.000059360 0.000016737 0.000065731 5 6 -0.000022628 0.000018799 0.000023743 6 6 -0.000072109 0.000020746 0.000069916 7 1 -0.000009949 -0.000000558 0.000009679 8 1 -0.000019468 -0.000002204 0.000015242 9 1 -0.000022255 -0.000005406 0.000018977 10 6 -0.000074792 0.000013545 0.000091770 11 6 -0.000061756 0.000021295 0.000063675 12 1 0.000005536 0.000008572 -0.000001012 13 1 -0.000004023 0.000003419 0.000003694 14 1 -0.000002387 0.000003919 0.000002934 15 1 -0.000006842 -0.000000182 0.000009263 16 1 0.000002925 0.000001044 0.000006657 17 16 0.000489983 -0.000053703 -0.000488347 18 8 -0.000095950 0.000020935 -0.000067991 19 8 0.000373595 -0.000076694 -0.000288604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489983 RMS 0.000126026 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 = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.022908995 at pt 286 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 13.03564 # 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 0.314955 -0.392459 1.990264 2 6 0 -0.216249 0.784654 1.607336 3 6 0 -1.317869 0.868160 0.632657 4 6 0 -1.846362 -0.414552 0.095808 5 6 0 -1.199241 -1.655276 0.557855 6 6 0 -0.186696 -1.648647 1.445783 7 1 0 -1.425324 3.002518 0.644774 8 1 0 1.131748 -0.449274 2.709709 9 1 0 0.148546 1.730053 2.010034 10 6 0 -1.798860 2.065866 0.259267 11 6 0 -2.868515 -0.471808 -0.774174 12 1 0 -1.581376 -2.586105 0.136737 13 1 0 0.289731 -2.567129 1.785111 14 1 0 -3.255678 -1.397859 -1.173786 15 1 0 -3.387014 0.398230 -1.149381 16 1 0 -2.603233 2.193806 -0.449954 17 16 0 1.743326 0.366149 -1.212410 18 8 0 2.806340 0.647521 -0.333630 19 8 0 1.223346 -0.751589 -1.889755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347000 0.000000 3 C 2.469488 1.473275 0.000000 4 C 2.874151 2.525882 1.487569 0.000000 5 C 2.437066 2.832127 2.527331 1.473652 0.000000 6 C 1.458122 2.438837 2.876638 2.469801 1.346739 7 H 4.045341 2.703203 2.137095 3.486402 4.664088 8 H 1.089945 2.134221 3.471369 3.962679 3.393880 9 H 2.129118 1.090422 2.188698 3.499035 3.922475 10 C 3.675314 2.442018 1.343604 2.486251 3.780952 11 C 4.216977 3.779524 2.485798 1.343482 2.441593 12 H 3.441470 3.922786 3.499618 2.188045 1.090784 13 H 2.184471 3.394417 3.964056 3.471344 2.134167 14 H 4.875598 4.662202 3.486141 2.136570 2.700699 15 H 4.918042 4.219308 2.770894 2.141195 3.452231 16 H 4.599919 3.451933 2.140454 2.770242 4.219278 17 S 3.587875 3.459198 3.609322 3.899589 3.984809 18 O 3.562168 3.594746 4.241638 4.791665 4.705561 19 O 4.001087 4.081926 3.929875 3.671398 3.560390 6 7 8 9 10 6 C 0.000000 7 H 4.879462 0.000000 8 H 2.185017 4.766282 0.000000 9 H 3.441858 2.441345 2.491124 0.000000 10 C 4.219538 1.079566 4.573736 2.640142 0.000000 11 C 3.674958 4.020840 5.304720 4.658612 2.941420 12 H 2.130155 5.613837 4.306654 5.013093 4.658664 13 H 1.088914 5.938245 2.459508 4.305380 5.306134 14 H 4.042732 5.101046 5.935558 5.613313 4.021610 15 H 4.600720 3.721497 6.002503 4.925022 2.699542 16 H 4.919138 1.799976 5.560524 3.720066 1.079990 17 S 3.853619 4.521053 4.052401 3.845479 4.195469 18 O 4.170967 4.940675 3.642682 3.705201 4.855008 19 O 3.730783 5.247152 4.610298 4.745745 4.657260 11 12 13 14 15 11 C 0.000000 12 H 2.637563 0.000000 13 H 4.573274 2.493700 0.000000 14 H 1.080349 2.435711 4.763632 0.000000 15 H 1.080087 3.717618 5.560850 1.801050 0.000000 16 H 2.698331 4.923002 6.002604 3.721515 2.080289 17 S 4.707792 4.646466 4.438715 5.301250 5.130828 18 O 5.800945 5.470798 4.599605 6.452713 6.251819 19 O 4.250427 3.916450 4.203863 4.581695 4.808914 16 17 18 19 16 H 0.000000 17 S 4.776426 0.000000 18 O 5.627434 1.407630 0.000000 19 O 5.038957 1.406596 2.623910 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755642 0.6915273 0.6756691 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4467588694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000446 0.000084 0.000501 Rot= 1.000000 -0.000055 0.000023 -0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132550754471E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.54D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.37D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-09 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141978 -0.000005771 0.000147391 2 6 -0.000159082 0.000004839 0.000172068 3 6 -0.000090887 0.000013568 0.000111427 4 6 -0.000053071 0.000017293 0.000059935 5 6 -0.000014225 0.000020743 0.000015784 6 6 -0.000060553 0.000023931 0.000058921 7 1 -0.000009709 -0.000000670 0.000009081 8 1 -0.000018576 -0.000002251 0.000013556 9 1 -0.000021714 -0.000006228 0.000017368 10 6 -0.000071121 0.000014673 0.000087185 11 6 -0.000058249 0.000021537 0.000060426 12 1 0.000006521 0.000009782 -0.000001146 13 1 -0.000002965 0.000004169 0.000002654 14 1 -0.000002075 0.000004179 0.000002795 15 1 -0.000006387 -0.000000740 0.000009313 16 1 0.000003181 0.000001114 0.000006799 17 16 0.000438216 -0.000066226 -0.000436112 18 8 -0.000095775 0.000018371 -0.000069762 19 8 0.000358449 -0.000072312 -0.000267683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438216 RMS 0.000115597 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 = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.024606311 at pt 286 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 13.33880 # 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 0.305751 -0.392067 2.000429 2 6 0 -0.226816 0.785005 1.619367 3 6 0 -1.324197 0.869091 0.639980 4 6 0 -1.850004 -0.413268 0.099655 5 6 0 -1.200301 -1.653831 0.558448 6 6 0 -0.190506 -1.647609 1.449493 7 1 0 -1.432073 3.003389 0.653269 8 1 0 1.119736 -0.449365 2.722962 9 1 0 0.134169 1.729970 2.026452 10 6 0 -1.803665 2.066988 0.265258 11 6 0 -2.872433 -0.470343 -0.770014 12 1 0 -1.578491 -2.584148 0.132683 13 1 0 0.287597 -2.565993 1.786755 14 1 0 -3.257782 -1.396113 -1.172003 15 1 0 -3.393201 0.399582 -1.142321 16 1 0 -2.604629 2.195370 -0.447718 17 16 0 1.752704 0.364071 -1.224403 18 8 0 2.804950 0.649655 -0.334244 19 8 0 1.241153 -0.756127 -1.903995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.469427 1.473267 0.000000 4 C 2.874138 2.525890 1.487571 0.000000 5 C 2.437119 2.832162 2.527278 1.473636 0.000000 6 C 1.458145 2.438808 2.876517 2.469736 1.346732 7 H 4.045243 2.703187 2.137064 3.486359 4.663948 8 H 1.089912 2.134196 3.471303 3.962625 3.393882 9 H 2.129121 1.090407 2.188663 3.498993 3.922493 10 C 3.675242 2.442038 1.343601 2.486210 3.780808 11 C 4.216910 3.779461 2.485800 1.343482 2.441614 12 H 3.441520 3.922811 3.499554 2.188043 1.090776 13 H 2.184478 3.394382 3.963935 3.471292 2.134155 14 H 4.875572 4.662165 3.486142 2.136572 2.700760 15 H 4.917908 4.219178 2.770886 2.141188 3.452235 16 H 4.599843 3.451950 2.140469 2.770210 4.219106 17 S 3.614548 3.490375 3.632946 3.916234 3.996339 18 O 3.575175 3.609227 4.248191 4.794441 4.705846 19 O 4.031382 4.116321 3.961586 3.699650 3.581926 6 7 8 9 10 6 C 0.000000 7 H 4.879267 0.000000 8 H 2.185005 4.766221 0.000000 9 H 3.441851 2.441381 2.491178 0.000000 10 C 4.219352 1.079574 4.573687 2.640187 0.000000 11 C 3.674901 4.020844 5.304595 4.658460 2.941445 12 H 2.130163 5.613646 4.306655 5.013100 4.658470 13 H 1.088925 5.938019 2.459483 4.305380 5.305926 14 H 4.042731 5.101025 5.935465 5.613184 4.021597 15 H 4.600624 3.721555 6.002309 4.924772 2.699656 16 H 4.918931 1.799987 5.560460 3.720097 1.079980 17 S 3.869450 4.542516 4.079708 3.879871 4.215066 18 O 4.175153 4.946474 3.659823 3.724653 4.858762 19 O 3.753700 5.274437 4.638704 4.780638 4.684715 11 12 13 14 15 11 C 0.000000 12 H 2.637673 0.000000 13 H 4.573249 2.493706 0.000000 14 H 1.080343 2.435908 4.763673 0.000000 15 H 1.080084 3.717721 5.560790 1.801039 0.000000 16 H 2.698447 4.922765 6.002367 3.721552 2.080666 17 S 4.721717 4.650864 4.449594 5.310929 5.146682 18 O 5.803186 5.467180 4.601750 6.453195 6.255605 19 O 4.276584 3.929390 4.219777 4.602804 4.836635 16 17 18 19 16 H 0.000000 17 S 4.789910 0.000000 18 O 5.627224 1.407538 0.000000 19 O 5.061829 1.406546 2.624081 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2714491 0.6869787 0.6709379 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0847211410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000442 0.000097 0.000499 Rot= 1.000000 -0.000059 0.000022 -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) = -0.133129367147E-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=1.46D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=8.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.94D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.34D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130645 -0.000004847 0.000132937 2 6 -0.000148304 0.000005487 0.000159561 3 6 -0.000084242 0.000014045 0.000104045 4 6 -0.000047410 0.000017563 0.000054496 5 6 -0.000007344 0.000022461 0.000008892 6 6 -0.000049936 0.000026756 0.000048839 7 1 -0.000009447 -0.000000803 0.000008473 8 1 -0.000017582 -0.000002309 0.000011863 9 1 -0.000021039 -0.000007073 0.000015673 10 6 -0.000067714 0.000015610 0.000082739 11 6 -0.000054942 0.000021628 0.000057178 12 1 0.000007269 0.000010931 -0.000001133 13 1 -0.000002059 0.000004926 0.000001723 14 1 -0.000001820 0.000004425 0.000002679 15 1 -0.000005851 -0.000001349 0.000009318 16 1 0.000003298 0.000001184 0.000006926 17 16 0.000387201 -0.000078753 -0.000387144 18 8 -0.000093952 0.000016137 -0.000070648 19 8 0.000344519 -0.000066020 -0.000246417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387201 RMS 0.000105647 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.026530187 at pt 286 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 13.64195 # 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 0.296660 -0.391536 2.010426 2 6 0 -0.237482 0.785467 1.631452 3 6 0 -1.330597 0.870162 0.647366 4 6 0 -1.853570 -0.411829 0.103423 5 6 0 -1.200957 -1.652172 0.558619 6 6 0 -0.193905 -1.646368 1.452754 7 1 0 -1.439079 3.004388 0.662055 8 1 0 1.107794 -0.449338 2.736072 9 1 0 0.119465 1.729956 2.043139 10 6 0 -1.808629 2.068251 0.271440 11 6 0 -2.876436 -0.468761 -0.765738 12 1 0 -1.574984 -2.581926 0.127993 13 1 0 0.286099 -2.564614 1.787719 14 1 0 -3.259870 -1.394240 -1.170207 15 1 0 -3.399725 0.401002 -1.134864 16 1 0 -2.606151 2.197090 -0.445286 17 16 0 1.761649 0.361642 -1.235916 18 8 0 2.803357 0.651835 -0.335052 19 8 0 1.259568 -0.760995 -1.918462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346947 0.000000 3 C 2.469368 1.473260 0.000000 4 C 2.874119 2.525891 1.487574 0.000000 5 C 2.437171 2.832197 2.527222 1.473621 0.000000 6 C 1.458168 2.438781 2.876394 2.469670 1.346725 7 H 4.045145 2.703179 2.137032 3.486318 4.663792 8 H 1.089881 2.134174 3.471242 3.962565 3.393883 9 H 2.129130 1.090393 2.188631 3.498944 3.922512 10 C 3.675169 2.442062 1.343597 2.486171 3.780646 11 C 4.216822 3.779376 2.485799 1.343480 2.441641 12 H 3.441571 3.922834 3.499483 2.188044 1.090769 13 H 2.184486 3.394348 3.963811 3.471242 2.134145 14 H 4.875526 4.662107 3.486142 2.136574 2.700832 15 H 4.917747 4.219016 2.770875 2.141179 3.452244 16 H 4.599763 3.451972 2.140482 2.770183 4.218911 17 S 3.640358 3.521073 3.656135 3.932162 4.006599 18 O 3.587955 3.623769 4.254689 4.796938 4.705489 19 O 4.062001 4.151457 3.994133 3.728481 3.603375 6 7 8 9 10 6 C 0.000000 7 H 4.879057 0.000000 8 H 2.184995 4.766166 0.000000 9 H 3.441848 2.441441 2.491239 0.000000 10 C 4.219151 1.079584 4.573640 2.640248 0.000000 11 C 3.674839 4.020865 5.304445 4.658280 2.941493 12 H 2.130174 5.613430 4.306657 5.013109 4.658252 13 H 1.088936 5.937773 2.459461 4.305385 5.305697 14 H 4.042727 5.101019 5.935347 5.613030 4.021603 15 H 4.600520 3.721649 6.002079 4.924482 2.699814 16 H 4.918705 1.799998 5.560396 3.720143 1.079971 17 S 3.883973 4.564106 4.106325 3.914237 4.234563 18 O 4.178703 4.952474 3.676862 3.744517 4.862559 19 O 3.776449 5.302818 4.667424 4.816529 4.713188 11 12 13 14 15 11 C 0.000000 12 H 2.637802 0.000000 13 H 4.573223 2.493715 0.000000 14 H 1.080337 2.436137 4.763717 0.000000 15 H 1.080081 3.717842 5.560726 1.801029 0.000000 16 H 2.698612 4.922494 6.002103 3.721627 2.081155 17 S 4.735237 4.653811 4.458990 5.320065 5.162513 18 O 5.805280 5.462736 4.603073 6.453420 6.259460 19 O 4.303569 3.941885 4.235146 4.624523 4.865519 16 17 18 19 16 H 0.000000 17 S 4.803294 0.000000 18 O 5.626965 1.407453 0.000000 19 O 5.085695 1.406508 2.624225 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2675498 0.6825129 0.6662872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7291817475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000439 0.000110 0.000496 Rot= 1.000000 -0.000064 0.000020 -0.000011 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) = -0.133662008216E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=3.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.46D-07 Max=8.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.92D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.38D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.77D-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 -0.000119481 -0.000004055 0.000118537 2 6 -0.000137287 0.000005797 0.000146997 3 6 -0.000077904 0.000014221 0.000096736 4 6 -0.000042335 0.000017566 0.000049402 5 6 -0.000001849 0.000023964 0.000002924 6 6 -0.000040241 0.000029224 0.000039689 7 1 -0.000009185 -0.000000953 0.000007881 8 1 -0.000016505 -0.000002369 0.000010206 9 1 -0.000020257 -0.000007919 0.000013939 10 6 -0.000064560 0.000016352 0.000078455 11 6 -0.000051813 0.000021586 0.000053947 12 1 0.000007807 0.000012005 -0.000001021 13 1 -0.000001293 0.000005689 0.000000886 14 1 -0.000001604 0.000004657 0.000002574 15 1 -0.000005255 -0.000002008 0.000009296 16 1 0.000003287 0.000001258 0.000007005 17 16 0.000337680 -0.000091374 -0.000342309 18 8 -0.000090755 0.000014139 -0.000070637 19 8 0.000331552 -0.000057778 -0.000224508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342309 RMS 0.000096299 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 = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.028836001 at pt 286 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 13.94510 # 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 0.287725 -0.390866 2.020192 2 6 0 -0.248215 0.786039 1.643539 3 6 0 -1.337070 0.871374 0.654804 4 6 0 -1.857076 -0.410231 0.107113 5 6 0 -1.201228 -1.650291 0.558371 6 6 0 -0.196880 -1.644916 1.455538 7 1 0 -1.446364 3.005516 0.671146 8 1 0 1.095995 -0.449197 2.748940 9 1 0 0.104491 1.730006 2.060022 10 6 0 -1.813779 2.069656 0.277833 11 6 0 -2.880539 -0.467062 -0.761346 12 1 0 -1.570898 -2.579428 0.122701 13 1 0 0.285248 -2.562982 1.787974 14 1 0 -3.261964 -1.392236 -1.168390 15 1 0 -3.406594 0.402489 -1.127019 16 1 0 -2.607857 2.198968 -0.442609 17 16 0 1.770122 0.358848 -1.246904 18 8 0 2.801585 0.654065 -0.336060 19 8 0 1.278635 -0.766192 -1.933137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346924 0.000000 3 C 2.469311 1.473256 0.000000 4 C 2.874094 2.525885 1.487576 0.000000 5 C 2.437222 2.832230 2.527162 1.473608 0.000000 6 C 1.458191 2.438755 2.876269 2.469605 1.346718 7 H 4.045047 2.703181 2.137001 3.486279 4.663619 8 H 1.089851 2.134156 3.471184 3.962498 3.393884 9 H 2.129145 1.090382 2.188603 3.498886 3.922532 10 C 3.675092 2.442092 1.343591 2.486132 3.780466 11 C 4.216712 3.779268 2.485797 1.343476 2.441674 12 H 3.441621 3.922857 3.499406 2.188048 1.090761 13 H 2.184495 3.394317 3.963684 3.471194 2.134137 14 H 4.875458 4.662029 3.486142 2.136576 2.700913 15 H 4.917555 4.218822 2.770862 2.141169 3.452258 16 H 4.599677 3.451998 2.140496 2.770160 4.218692 17 S 3.665172 3.551174 3.678834 3.947329 4.015542 18 O 3.600457 3.638339 4.261162 4.799192 4.704527 19 O 4.092870 4.187279 4.027527 3.757927 3.624771 6 7 8 9 10 6 C 0.000000 7 H 4.878832 0.000000 8 H 2.184985 4.766116 0.000000 9 H 3.441849 2.441527 2.491308 0.000000 10 C 4.218933 1.079594 4.573595 2.640325 0.000000 11 C 3.674771 4.020906 5.304267 4.658071 2.941565 12 H 2.130186 5.613189 4.306662 5.013118 4.658007 13 H 1.088947 5.937504 2.459441 4.305395 5.305447 14 H 4.042720 5.101031 5.935201 5.612847 4.021628 15 H 4.600406 3.721780 6.001811 4.924149 2.700021 16 H 4.918457 1.800009 5.560331 3.720204 1.079962 17 S 3.897097 4.585799 4.132088 3.948437 4.253943 18 O 4.181618 4.958716 3.693704 3.764728 4.866451 19 O 3.799003 5.332325 4.696348 4.853343 4.742726 11 12 13 14 15 11 C 0.000000 12 H 2.637951 0.000000 13 H 4.573196 2.493729 0.000000 14 H 1.080332 2.436400 4.763765 0.000000 15 H 1.080079 3.717984 5.560657 1.801019 0.000000 16 H 2.698827 4.922187 6.001811 3.721742 2.081762 17 S 4.748320 4.655287 4.466814 5.328635 5.178288 18 O 5.807265 5.457522 4.603571 6.453429 6.263417 19 O 4.331432 3.954002 4.249934 4.646914 4.895612 16 17 18 19 16 H 0.000000 17 S 4.816601 0.000000 18 O 5.626735 1.407375 0.000000 19 O 5.110643 1.406482 2.624340 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2638879 0.6781297 0.6617215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3805310847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000437 0.000124 0.000491 Rot= 1.000000 -0.000068 0.000018 -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) = -0.134151042012E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.41D-07 Max=8.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.90D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.42D-08 Max=4.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108646 -0.000003337 0.000104411 2 6 -0.000126236 0.000005764 0.000134630 3 6 -0.000071911 0.000014117 0.000089587 4 6 -0.000037810 0.000017311 0.000044647 5 6 0.000002403 0.000025280 -0.000002240 6 6 -0.000031432 0.000031337 0.000031443 7 1 -0.000008915 -0.000001124 0.000007299 8 1 -0.000015360 -0.000002424 0.000008621 9 1 -0.000019389 -0.000008760 0.000012211 10 6 -0.000061681 0.000016915 0.000074377 11 6 -0.000048836 0.000021420 0.000050747 12 1 0.000008145 0.000012991 -0.000000827 13 1 -0.000000665 0.000006455 0.000000140 14 1 -0.000001425 0.000004876 0.000002478 15 1 -0.000004598 -0.000002707 0.000009248 16 1 0.000003152 0.000001333 0.000007041 17 16 0.000290481 -0.000104164 -0.000302200 18 8 -0.000086544 0.000012352 -0.000069816 19 8 0.000319268 -0.000047636 -0.000201797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319268 RMS 0.000087671 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 = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.031777044 at pt 286 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 14.24825 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.278992 -0.390055 2.029662 2 6 0 -0.258979 0.786720 1.655576 3 6 0 -1.343622 0.872728 0.662285 4 6 0 -1.860532 -0.408471 0.110721 5 6 0 -1.201132 -1.648180 0.557707 6 6 0 -0.199422 -1.643248 1.457812 7 1 0 -1.453954 3.006770 0.680557 8 1 0 1.084415 -0.448940 2.761467 9 1 0 0.089301 1.730114 2.077026 10 6 0 -1.819148 2.071202 0.284458 11 6 0 -2.884752 -0.465244 -0.756843 12 1 0 -1.566282 -2.576643 0.116836 13 1 0 0.285055 -2.561087 1.787491 14 1 0 -3.264080 -1.390098 -1.166551 15 1 0 -3.413809 0.404041 -1.118795 16 1 0 -2.609811 2.201007 -0.439629 17 16 0 1.778099 0.355678 -1.257330 18 8 0 2.799659 0.656353 -0.337268 19 8 0 1.298374 -0.771716 -1.947977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.469254 1.473253 0.000000 4 C 2.874063 2.525872 1.487578 0.000000 5 C 2.437273 2.832262 2.527096 1.473596 0.000000 6 C 1.458213 2.438729 2.876142 2.469538 1.346713 7 H 4.044947 2.703192 2.136970 3.486242 4.663429 8 H 1.089823 2.134142 3.471129 3.962425 3.393886 9 H 2.129165 1.090372 2.188578 3.498821 3.922552 10 C 3.675012 2.442127 1.343584 2.486096 3.780266 11 C 4.216579 3.779135 2.485794 1.343472 2.441712 12 H 3.441672 3.922878 3.499321 2.188057 1.090755 13 H 2.184506 3.394287 3.963554 3.471146 2.134132 14 H 4.875369 4.661928 3.486141 2.136578 2.701005 15 H 4.917332 4.218594 2.770846 2.141158 3.452277 16 H 4.599585 3.452029 2.140508 2.770141 4.218447 17 S 3.688869 3.580572 3.701001 3.961707 4.023136 18 O 3.612629 3.652901 4.267635 4.801242 4.702997 19 O 4.123883 4.223702 4.061749 3.787991 3.646118 6 7 8 9 10 6 C 0.000000 7 H 4.878590 0.000000 8 H 2.184977 4.766071 0.000000 9 H 3.441854 2.441640 2.491384 0.000000 10 C 4.218698 1.079606 4.573551 2.640420 0.000000 11 C 3.674696 4.020967 5.304061 4.657832 2.941662 12 H 2.130200 5.612922 4.306668 5.013128 4.657735 13 H 1.088960 5.937211 2.459425 4.305410 5.305175 14 H 4.042709 5.101060 5.935025 5.612636 4.021673 15 H 4.600281 3.721949 6.001503 4.923771 2.700276 16 H 4.918186 1.800021 5.560265 3.720282 1.079953 17 S 3.908745 4.607587 4.156842 3.982341 4.273209 18 O 4.183893 4.965244 3.710242 3.785211 4.870495 19 O 3.821303 5.362970 4.725338 4.890977 4.773352 11 12 13 14 15 11 C 0.000000 12 H 2.638121 0.000000 13 H 4.573168 2.493748 0.000000 14 H 1.080327 2.436696 4.763816 0.000000 15 H 1.080077 3.718147 5.560583 1.801009 0.000000 16 H 2.699094 4.921844 6.001488 3.721898 2.082491 17 S 4.760943 4.655289 4.472989 5.336623 5.193981 18 O 5.809178 5.451598 4.603233 6.453264 6.267507 19 O 4.360191 3.965787 4.264080 4.670012 4.926928 16 17 18 19 16 H 0.000000 17 S 4.829869 0.000000 18 O 5.626616 1.407304 0.000000 19 O 5.136741 1.406466 2.624428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604854 0.6738298 0.6572447 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0392653592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\Internal DA Endo IRC.chk" B after Tr= -0.000434 0.000137 0.000485 Rot= 1.000000 -0.000072 0.000015 -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) = -0.134599061653E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-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=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=9.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=3.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.35D-07 Max=8.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.46D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098276 -0.000002645 0.000090760 2 6 -0.000115277 0.000005399 0.000122660 3 6 -0.000066322 0.000013758 0.000082666 4 6 -0.000033782 0.000016823 0.000040218 5 6 0.000005537 0.000026418 -0.000006703 6 6 -0.000023499 0.000033101 0.000024104 7 1 -0.000008650 -0.000001313 0.000006746 8 1 -0.000014166 -0.000002464 0.000007139 9 1 -0.000018452 -0.000009579 0.000010523 10 6 -0.000059070 0.000017292 0.000070536 11 6 -0.000046000 0.000021142 0.000047601 12 1 0.000008309 0.000013875 -0.000000590 13 1 -0.000000172 0.000007225 -0.000000524 14 1 -0.000001273 0.000005084 0.000002384 15 1 -0.000003893 -0.000003442 0.000009184 16 1 0.000002897 0.000001412 0.000007017 17 16 0.000246418 -0.000116979 -0.000267109 18 8 -0.000081680 0.000010722 -0.000068316 19 8 0.000307349 -0.000035827 -0.000178296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307349 RMS 0.000079858 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 27 Maximum DWI gradient std dev = 0.035658890 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 = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 14.55139 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001413 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.006441 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01990 -14.55139 2 -0.01986 -14.24825 3 -0.01981 -13.94510 4 -0.01975 -13.64195 5 -0.01970 -13.33880 6 -0.01963 -13.03564 7 -0.01957 -12.73248 8 -0.01949 -12.42931 9 -0.01941 -12.12615 10 -0.01933 -11.82298 11 -0.01924 -11.51982 12 -0.01915 -11.21666 13 -0.01905 -10.91350 14 -0.01894 -10.61034 15 -0.01883 -10.30719 16 -0.01870 -10.00403 17 -0.01857 -9.70087 18 -0.01844 -9.39771 19 -0.01828 -9.09455 20 -0.01812 -8.79139 21 -0.01795 -8.48822 22 -0.01775 -8.18505 23 -0.01754 -7.88187 24 -0.01732 -7.57870 25 -0.01707 -7.27553 26 -0.01680 -6.97236 27 -0.01650 -6.66920 28 -0.01617 -6.36604 29 -0.01582 -6.06289 30 -0.01543 -5.75974 31 -0.01501 -5.45660 32 -0.01455 -5.15345 33 -0.01404 -4.85030 34 -0.01349 -4.54715 35 -0.01288 -4.24399 36 -0.01222 -3.94082 37 -0.01150 -3.63765 38 -0.01071 -3.33447 39 -0.00984 -3.03130 40 -0.00891 -2.72812 41 -0.00791 -2.42494 42 -0.00683 -2.12177 43 -0.00569 -1.81861 44 -0.00450 -1.51547 45 -0.00330 -1.21234 46 -0.00213 -0.90922 47 -0.00109 -0.60613 48 -0.00031 -0.30307 49 0.00000 0.00000 50 -0.00040 0.30313 51 -0.00176 0.60623 52 -0.00421 0.90937 53 -0.00770 1.21253 54 -0.01201 1.51568 55 -0.01677 1.81881 56 -0.02155 2.12188 57 -0.02595 2.42478 58 -0.02968 2.72729 59 -0.03264 3.02935 60 -0.03489 3.33132 61 -0.03653 3.63302 62 -0.03770 3.93417 63 -0.03853 4.23574 64 -0.03914 4.53775 65 -0.03957 4.83956 66 -0.03989 5.14119 67 -0.04012 5.44301 68 -0.04028 5.74527 69 -0.04040 6.04792 70 -0.04048 6.35048 71 -0.04052 6.64931 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.278992 -0.390055 2.029662 2 6 0 -0.258979 0.786720 1.655576 3 6 0 -1.343622 0.872728 0.662285 4 6 0 -1.860532 -0.408471 0.110721 5 6 0 -1.201132 -1.648180 0.557707 6 6 0 -0.199422 -1.643248 1.457812 7 1 0 -1.453954 3.006770 0.680557 8 1 0 1.084415 -0.448940 2.761467 9 1 0 0.089301 1.730114 2.077026 10 6 0 -1.819148 2.071202 0.284458 11 6 0 -2.884752 -0.465244 -0.756843 12 1 0 -1.566282 -2.576643 0.116836 13 1 0 0.285055 -2.561087 1.787491 14 1 0 -3.264080 -1.390098 -1.166551 15 1 0 -3.413809 0.404041 -1.118795 16 1 0 -2.609811 2.201007 -0.439629 17 16 0 1.778099 0.355678 -1.257330 18 8 0 2.799659 0.656353 -0.337268 19 8 0 1.298374 -0.771716 -1.947977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.469254 1.473253 0.000000 4 C 2.874063 2.525872 1.487578 0.000000 5 C 2.437273 2.832262 2.527096 1.473596 0.000000 6 C 1.458213 2.438729 2.876142 2.469538 1.346713 7 H 4.044947 2.703192 2.136970 3.486242 4.663429 8 H 1.089823 2.134142 3.471129 3.962425 3.393886 9 H 2.129165 1.090372 2.188578 3.498821 3.922552 10 C 3.675012 2.442127 1.343584 2.486096 3.780266 11 C 4.216579 3.779135 2.485794 1.343472 2.441712 12 H 3.441672 3.922878 3.499321 2.188057 1.090755 13 H 2.184506 3.394287 3.963554 3.471146 2.134132 14 H 4.875369 4.661928 3.486141 2.136578 2.701005 15 H 4.917332 4.218594 2.770846 2.141158 3.452277 16 H 4.599585 3.452029 2.140508 2.770141 4.218447 17 S 3.688869 3.580572 3.701001 3.961707 4.023136 18 O 3.612629 3.652901 4.267635 4.801242 4.702997 19 O 4.123883 4.223702 4.061749 3.787991 3.646118 6 7 8 9 10 6 C 0.000000 7 H 4.878590 0.000000 8 H 2.184977 4.766071 0.000000 9 H 3.441854 2.441640 2.491384 0.000000 10 C 4.218698 1.079606 4.573551 2.640420 0.000000 11 C 3.674696 4.020967 5.304061 4.657832 2.941662 12 H 2.130200 5.612922 4.306668 5.013128 4.657735 13 H 1.088960 5.937211 2.459425 4.305410 5.305175 14 H 4.042709 5.101060 5.935025 5.612636 4.021673 15 H 4.600281 3.721949 6.001503 4.923771 2.700276 16 H 4.918186 1.800021 5.560265 3.720282 1.079953 17 S 3.908745 4.607587 4.156842 3.982341 4.273209 18 O 4.183893 4.965244 3.710242 3.785211 4.870495 19 O 3.821303 5.362970 4.725338 4.890977 4.773352 11 12 13 14 15 11 C 0.000000 12 H 2.638121 0.000000 13 H 4.573168 2.493748 0.000000 14 H 1.080327 2.436696 4.763816 0.000000 15 H 1.080077 3.718147 5.560583 1.801009 0.000000 16 H 2.699094 4.921844 6.001488 3.721898 2.082491 17 S 4.760943 4.655289 4.472989 5.336623 5.193981 18 O 5.809178 5.451598 4.603233 6.453264 6.267507 19 O 4.360191 3.965787 4.264080 4.670012 4.926928 16 17 18 19 16 H 0.000000 17 S 4.829869 0.000000 18 O 5.626616 1.407304 0.000000 19 O 5.136741 1.406466 2.624428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604854 0.6738298 0.6572447 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 Alpha occ. eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 Alpha occ. eigenvalues -- -0.62863 -0.60611 -0.59247 -0.56129 -0.54565 Alpha occ. eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50760 -0.49317 Alpha occ. eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 Alpha occ. eigenvalues -- -0.40069 -0.39917 -0.35310 -0.32000 Alpha virt. eigenvalues -- -0.02935 -0.01482 0.01537 0.03740 0.03806 Alpha virt. eigenvalues -- 0.09356 0.11128 0.13932 0.14223 0.15312 Alpha virt. eigenvalues -- 0.16726 0.18847 0.19631 0.19862 0.21132 Alpha virt. eigenvalues -- 0.21418 0.21685 0.21928 0.22221 0.22447 Alpha virt. eigenvalues -- 0.22651 0.22769 0.23796 0.30413 0.31210 Alpha virt. eigenvalues -- 0.31546 0.32683 0.35317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122165 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.195181 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.939048 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.954158 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150279 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.157377 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.842381 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849236 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844237 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.374983 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.349387 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846345 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848652 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841785 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843014 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840901 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.855457 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.576793 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.568622 Mulliken charges: 1 1 C -0.122165 2 C -0.195181 3 C 0.060952 4 C 0.045842 5 C -0.150279 6 C -0.157377 7 H 0.157619 8 H 0.150764 9 H 0.155763 10 C -0.374983 11 C -0.349387 12 H 0.153655 13 H 0.151348 14 H 0.158215 15 H 0.156986 16 H 0.159099 17 S 1.144543 18 O -0.576793 19 O -0.568622 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028600 2 C -0.039418 3 C 0.060952 4 C 0.045842 5 C 0.003376 6 C -0.006029 10 C -0.058265 11 C -0.034185 17 S 1.144543 18 O -0.576793 19 O -0.568622 APT charges: 1 1 C -0.122165 2 C -0.195181 3 C 0.060952 4 C 0.045842 5 C -0.150279 6 C -0.157377 7 H 0.157619 8 H 0.150764 9 H 0.155763 10 C -0.374983 11 C -0.349387 12 H 0.153655 13 H 0.151348 14 H 0.158215 15 H 0.156986 16 H 0.159099 17 S 1.144543 18 O -0.576793 19 O -0.568622 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028600 2 C -0.039418 3 C 0.060952 4 C 0.045842 5 C 0.003376 6 C -0.006029 10 C -0.058265 11 C -0.034185 17 S 1.144543 18 O -0.576793 19 O -0.568622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0530 Y= 0.8422 Z= -0.3463 Tot= 1.3922 N-N= 3.270392653592D+02 E-N=-5.827105251549D+02 KE=-3.416345836039D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.878 4.330 93.101 49.896 11.134 61.115 This type of calculation cannot be archived. FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 3 minutes 44.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 11:25:19 2018.