Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10336. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(1,2)) pm6 geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=1,102=2/1,23; 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=1,101=1,102=2/23(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=1,101=1,102=2/23(-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 -0.39335 -2.0557 0.57798 C -0.90321 -1.39211 -0.53549 C -1.41984 -0.00463 -0.38975 C -0.77627 0.80043 0.68207 C 0.27051 0.0981 1.45644 C 0.21808 -1.28211 1.58585 H -0.32926 -3.13798 0.60153 H -1.19551 -1.9421 -1.43211 H 0.82109 0.70031 2.17981 H 0.74857 -1.7825 2.39653 S 1.61985 0.12326 -0.43787 O 1.88248 1.51163 -0.63245 O 0.79462 -0.81518 -1.2149 C -1.11738 2.0681 0.95763 H -1.88077 2.61268 0.42265 H -0.64763 2.65298 1.73464 C -2.40579 0.44478 -1.1781 H -2.82593 1.43824 -1.0987 H -2.86152 -0.14666 -1.95928 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 -0.393345 -2.055696 0.577984 2 6 0 -0.903212 -1.392112 -0.535492 3 6 0 -1.419842 -0.004629 -0.389750 4 6 0 -0.776274 0.800426 0.682068 5 6 0 0.270510 0.098102 1.456435 6 6 0 0.218076 -1.282112 1.585845 7 1 0 -0.329258 -3.137978 0.601529 8 1 0 -1.195505 -1.942103 -1.432113 9 1 0 0.821090 0.700314 2.179808 10 1 0 0.748572 -1.782502 2.396530 11 16 0 1.619853 0.123264 -0.437874 12 8 0 1.882480 1.511630 -0.632452 13 8 0 0.794623 -0.815175 -1.214904 14 6 0 -1.117377 2.068102 0.957634 15 1 0 -1.880765 2.612682 0.422650 16 1 0 -0.647632 2.652978 1.734637 17 6 0 -2.405789 0.444781 -1.178095 18 1 0 -2.825927 1.438238 -1.098699 19 1 0 -2.861524 -0.146659 -1.959280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392888 0.000000 3 C 2.489394 1.487702 0.000000 4 C 2.883557 2.511133 1.486972 0.000000 5 C 2.418931 2.750661 2.505243 1.479412 0.000000 6 C 1.409983 2.401969 2.866656 2.478409 1.387259 7 H 1.084433 2.161085 3.462641 3.964510 3.400412 8 H 2.167223 1.091721 2.211482 3.488120 3.828230 9 H 3.411200 3.837228 3.481573 2.191990 1.090443 10 H 2.164652 3.387853 3.953000 3.454859 2.156152 11 S 3.135730 2.944784 3.042765 2.730246 2.325890 12 O 4.401176 4.025071 3.641878 3.050040 2.993319 13 O 2.482863 1.917577 2.498343 2.945571 2.871380 14 C 4.204054 3.774702 2.490611 1.341376 2.460880 15 H 4.902071 4.232260 2.778986 2.138100 3.466959 16 H 4.855319 4.645596 3.488868 2.134572 2.729061 17 C 3.658706 2.458628 1.339981 2.498401 3.771407 18 H 4.575620 3.467696 2.135778 2.789088 4.232328 19 H 4.021696 2.722740 2.135894 3.495992 4.640760 6 7 8 9 10 6 C 0.000000 7 H 2.170873 0.000000 8 H 3.397333 2.513205 0.000000 9 H 2.155558 4.306594 4.908665 0.000000 10 H 1.090425 2.494206 4.296908 2.493312 0.000000 11 S 2.834696 3.938920 3.630495 2.797011 3.524900 12 O 3.936506 5.294653 4.694861 3.113453 4.616469 13 O 2.897349 3.155622 2.297337 3.717725 3.739024 14 C 3.660877 5.277425 4.668912 2.668746 4.514348 15 H 4.574667 5.958965 4.965460 3.747636 5.488830 16 H 4.031938 5.909354 5.607427 2.483590 4.696911 17 C 4.184040 4.507239 2.688220 4.664071 5.262008 18 H 4.886004 5.483237 3.767777 4.959221 5.947002 19 H 4.831263 4.681677 2.505423 5.604557 5.889130 11 12 13 14 15 11 S 0.000000 12 O 1.426322 0.000000 13 O 1.471546 2.633762 0.000000 14 C 3.636243 3.440520 4.085211 0.000000 15 H 4.380871 4.060489 4.646449 1.079600 0.000000 16 H 4.032461 3.647911 4.775770 1.080034 1.800986 17 C 4.105739 4.452544 3.439692 2.975990 2.745511 18 H 4.683034 4.732005 4.266117 2.746703 2.141764 19 H 4.740282 5.197689 3.790570 4.056551 3.774843 16 17 18 19 16 H 0.000000 17 C 4.056015 0.000000 18 H 3.774699 1.081562 0.000000 19 H 5.136566 1.080623 1.803820 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2955502 1.1017150 0.9365035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5607864224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.953540826589E-02 A.U. after 22 cycles NFock= 21 Conv=0.32D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.45D-04 Max=4.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=1.13D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.30D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.40D-06 Max=9.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=3.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.71D-07 Max=6.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.72D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=2.81D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16842 -1.10720 -1.07130 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74856 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60733 -0.60120 -0.58672 -0.54654 Alpha occ. eigenvalues -- -0.53934 -0.52506 -0.51866 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44350 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36910 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03076 -0.01504 0.02235 0.02841 0.04469 Alpha virt. eigenvalues -- 0.08417 0.10158 0.13393 0.13874 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17304 0.18840 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23895 0.27502 0.28501 Alpha virt. eigenvalues -- 0.29041 0.29769 0.32658 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.339912 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877090 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.021876 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930385 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.345877 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005615 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.833263 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856841 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.832221 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.863396 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.830057 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.612462 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.610825 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.358006 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841053 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838983 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.319861 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838871 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.843406 Mulliken charges: 1 1 C -0.339912 2 C 0.122910 3 C -0.021876 4 C 0.069615 5 C -0.345877 6 C -0.005615 7 H 0.166737 8 H 0.143159 9 H 0.167779 10 H 0.136604 11 S 1.169943 12 O -0.612462 13 O -0.610825 14 C -0.358006 15 H 0.158947 16 H 0.161017 17 C -0.319861 18 H 0.161129 19 H 0.156594 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173175 2 C 0.266069 3 C -0.021876 4 C 0.069615 5 C -0.178098 6 C 0.130989 11 S 1.169943 12 O -0.612462 13 O -0.610825 14 C -0.038042 17 C -0.002138 APT charges: 1 1 C -0.339912 2 C 0.122910 3 C -0.021876 4 C 0.069615 5 C -0.345877 6 C -0.005615 7 H 0.166737 8 H 0.143159 9 H 0.167779 10 H 0.136604 11 S 1.169943 12 O -0.612462 13 O -0.610825 14 C -0.358006 15 H 0.158947 16 H 0.161017 17 C -0.319861 18 H 0.161129 19 H 0.156594 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.173175 2 C 0.266069 3 C -0.021876 4 C 0.069615 5 C -0.178098 6 C 0.130989 11 S 1.169943 12 O -0.612462 13 O -0.610825 14 C -0.038042 17 C -0.002138 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6149 Y= -1.0787 Z= 1.4841 Tot= 1.9350 N-N= 3.495607864224D+02 E-N=-6.274552389198D+02 KE=-3.453941748164D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.755 17.900 123.304 17.769 5.513 75.216 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004175 -0.000006687 0.000046159 2 6 0.000005013 0.000020551 -0.000036193 3 6 0.000006291 0.000002496 -0.000002088 4 6 0.000000231 0.000003265 -0.000003697 5 6 0.000014987 0.000021064 -0.000013416 6 6 -0.000010607 -0.000044264 0.000001414 7 1 0.000004645 -0.000001059 -0.000000651 8 1 0.000005395 0.000004120 -0.000004901 9 1 0.000000995 0.000002257 0.000000652 10 1 0.000002077 -0.000001780 -0.000002133 11 16 -0.000006537 0.000035696 0.000039519 12 8 0.000013254 0.000010810 -0.000009686 13 8 -0.000036638 -0.000044140 -0.000018309 14 6 -0.000001419 -0.000001609 0.000000545 15 1 -0.000000235 0.000000301 -0.000000040 16 1 0.000000700 0.000000430 -0.000000017 17 6 -0.000002250 -0.000001607 0.000002742 18 1 -0.000000365 -0.000000104 0.000000246 19 1 0.000000286 0.000000262 -0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046159 RMS 0.000015656 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 1 2 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3052 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437464 -2.052262 0.598159 2 6 0 -0.927241 -1.379822 -0.531793 3 6 0 -1.466662 -0.000318 -0.374237 4 6 0 -0.823642 0.803746 0.698526 5 6 0 0.235436 0.103198 1.457853 6 6 0 0.169081 -1.283365 1.599945 7 1 0 -0.391991 -3.135194 0.622056 8 1 0 -1.227242 -1.935523 -1.423087 9 1 0 0.778850 0.701825 2.189542 10 1 0 0.689109 -1.776851 2.421725 11 16 0 1.568277 0.124702 -0.414537 12 8 0 1.832250 1.513550 -0.616161 13 8 0 0.727508 -0.819746 -1.190933 14 6 0 -1.165908 2.070652 0.975232 15 1 0 -1.931333 2.614409 0.442662 16 1 0 -0.694790 2.655730 1.751153 17 6 0 -2.454622 0.446103 -1.161002 18 1 0 -2.879799 1.437382 -1.077299 19 1 0 -2.907706 -0.144547 -1.944345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403156 0.000000 3 C 2.493046 1.489574 0.000000 4 C 2.883746 2.508463 1.486880 0.000000 5 C 2.416170 2.740412 2.502879 1.479524 0.000000 6 C 1.400955 2.399069 2.866924 2.480743 1.395403 7 H 1.084150 2.167762 3.460487 3.963259 3.402853 8 H 2.173203 1.092341 2.214143 3.488227 3.820422 9 H 3.405425 3.827488 3.479697 2.191232 1.090423 10 H 2.161114 3.390205 3.952318 3.452146 2.160892 11 S 3.128534 2.916325 3.037780 2.724204 2.298428 12 O 4.397862 3.999189 3.637739 3.047292 2.973288 13 O 2.465179 1.867176 2.480492 2.934595 2.847811 14 C 4.203717 3.772778 2.490067 1.341180 2.463242 15 H 4.902412 4.232215 2.778496 2.137977 3.468671 16 H 4.853947 4.642365 3.488217 2.134121 2.732538 17 C 3.661338 2.462275 1.339536 2.499169 3.769933 18 H 4.577092 3.470835 2.135002 2.789773 4.232226 19 H 4.025642 2.728269 2.136036 3.496763 4.638499 6 7 8 9 10 6 C 0.000000 7 H 2.168027 0.000000 8 H 3.393192 2.513855 0.000000 9 H 2.158801 4.307041 4.902152 0.000000 10 H 1.090542 2.500536 4.298855 2.491144 0.000000 11 S 2.828169 3.942600 3.616161 2.781635 3.526078 12 O 3.937003 5.300118 4.680569 3.104918 4.621933 13 O 2.883710 3.146666 2.262720 3.707483 3.737489 14 C 3.663590 5.274895 4.669597 2.670266 4.509624 15 H 4.576427 5.954805 4.967761 3.748955 5.483300 16 H 4.035542 5.907736 5.607041 2.486271 4.691760 17 C 4.183025 4.501048 2.692080 4.663355 5.259325 18 H 4.885260 5.475897 3.771870 4.959739 5.942354 19 H 4.829649 4.675383 2.510630 5.603219 5.887620 11 12 13 14 15 11 S 0.000000 12 O 1.428017 0.000000 13 O 1.483801 2.644823 0.000000 14 C 3.632348 3.439745 4.078198 0.000000 15 H 4.379578 4.061719 4.640204 1.079434 0.000000 16 H 4.027132 3.646187 4.770507 1.079964 1.800805 17 C 4.104171 4.451243 3.424795 2.977153 2.747202 18 H 4.684844 4.735173 4.256783 2.747970 2.143656 19 H 4.737851 5.194280 3.773368 4.057696 3.776632 16 17 18 19 16 H 0.000000 17 C 4.057106 0.000000 18 H 3.776080 1.081857 0.000000 19 H 5.137632 1.080639 1.804175 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2979118 1.1074307 0.9395218 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8934666813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.090632 0.004520 0.031549 Rot= 1.000000 0.000007 0.000038 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.907348671905E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=9.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=4.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.28D-05 Max=2.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.11D-06 Max=9.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=3.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.90D-07 Max=6.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.83D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.09D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001049989 0.000009489 0.001313586 2 6 0.005368197 0.002599302 -0.003304875 3 6 0.000025179 0.000352033 -0.000214310 4 6 0.000020608 0.000193957 0.000050744 5 6 0.002885662 0.001060971 -0.003524027 6 6 -0.000268509 -0.001407142 -0.000535149 7 1 -0.000313152 0.000079955 0.000071441 8 1 0.000176477 0.000036506 -0.000105156 9 1 0.000060464 -0.000023473 -0.000092052 10 1 -0.000277758 0.000106379 0.000121504 11 16 -0.001638269 -0.000004124 0.004353762 12 8 -0.000626934 -0.000015427 -0.000091426 13 8 -0.006106825 -0.002712775 0.001557801 14 6 -0.000117626 0.000008489 0.000182437 15 1 -0.000038683 -0.000006787 0.000047866 16 1 0.000011991 0.000006852 -0.000000068 17 6 -0.000152982 -0.000217625 0.000120064 18 1 -0.000086450 -0.000064951 0.000067830 19 1 0.000028622 -0.000001629 -0.000019971 ------------------------------------------------------------------- Cartesian Forces: Max 0.006106825 RMS 0.001585506 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 = 0.000006239 at pt 44 Maximum DWI gradient std dev = 0.035358922 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 0.30507 # 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 -0.433413 -2.051605 0.602647 2 6 0 -0.903478 -1.369335 -0.545043 3 6 0 -1.466438 0.001341 -0.374859 4 6 0 -0.823777 0.804448 0.698795 5 6 0 0.247895 0.106410 1.442582 6 6 0 0.167986 -1.288002 1.597604 7 1 0 -0.408261 -3.134791 0.626135 8 1 0 -1.215825 -1.932630 -1.428402 9 1 0 0.782245 0.700708 2.184457 10 1 0 0.676632 -1.773183 2.431181 11 16 0 1.565400 0.124306 -0.407680 12 8 0 1.830278 1.513757 -0.616493 13 8 0 0.708020 -0.828024 -1.185495 14 6 0 -1.166500 2.070877 0.975942 15 1 0 -1.933216 2.614167 0.445075 16 1 0 -0.694124 2.656137 1.750879 17 6 0 -2.455473 0.445315 -1.160679 18 1 0 -2.884529 1.434924 -1.073684 19 1 0 -2.906341 -0.144589 -1.945880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415502 0.000000 3 C 2.497448 1.491522 0.000000 4 C 2.884210 2.505757 1.486851 0.000000 5 C 2.413856 2.730226 2.500614 1.479513 0.000000 6 C 1.390939 2.396995 2.867814 2.483908 1.405276 7 H 1.083732 2.175714 3.457897 3.961759 3.406245 8 H 2.179790 1.093245 2.216529 3.488590 3.813490 9 H 3.399290 3.817971 3.477900 2.190265 1.090458 10 H 2.157140 3.393781 3.951651 3.449140 2.166566 11 S 3.122596 2.888804 3.034508 2.719383 2.271477 12 O 4.395726 3.973756 3.635123 3.045834 2.953701 13 O 2.448974 1.816624 2.464395 2.926075 2.826954 14 C 4.203763 3.770628 2.489499 1.340937 2.465238 15 H 4.903434 4.231900 2.777955 2.137829 3.470031 16 H 4.852756 4.638912 3.487574 2.133645 2.735609 17 C 3.665059 2.465898 1.338961 2.499810 3.768292 18 H 4.579732 3.473888 2.134128 2.790319 4.231858 19 H 4.030766 2.733827 2.136054 3.497435 4.636150 6 7 8 9 10 6 C 0.000000 7 H 2.164819 0.000000 8 H 3.389276 2.513657 0.000000 9 H 2.162562 4.307751 4.896887 0.000000 10 H 1.090400 2.507820 4.301534 2.488405 0.000000 11 S 2.822861 3.947889 3.606671 2.768527 3.528385 12 O 3.938945 5.306993 4.670708 3.099152 4.628518 13 O 2.872082 3.138353 2.231667 3.701230 3.738269 14 C 3.667340 5.272217 4.670264 2.671232 4.504626 15 H 4.579333 5.950528 4.969700 3.749734 5.477660 16 H 4.040168 5.906066 5.606851 2.488244 4.686220 17 C 4.182709 4.494546 2.695000 4.662401 5.256736 18 H 4.885484 5.468417 3.775025 4.959817 5.937836 19 H 4.828577 4.668723 2.514501 5.601775 5.886313 11 12 13 14 15 11 S 0.000000 12 O 1.429802 0.000000 13 O 1.499010 2.658413 0.000000 14 C 3.628612 3.439027 4.072992 0.000000 15 H 4.378003 4.062230 4.635036 1.079277 0.000000 16 H 4.021814 3.644459 4.767355 1.079905 1.800621 17 C 4.103349 4.450322 3.410234 2.978096 2.748657 18 H 4.686486 4.737577 4.247334 2.749005 2.145282 19 H 4.736543 5.191622 3.756179 4.058619 3.778144 16 17 18 19 16 H 0.000000 17 C 4.057986 0.000000 18 H 3.777220 1.082120 0.000000 19 H 5.138482 1.080653 1.804457 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2996214 1.1124939 0.9420357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1695714094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000197 0.000030 0.000089 Rot= 1.000000 0.000020 0.000043 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.753630959542E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.52D-04 Max=4.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.85D-05 Max=1.18D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.75D-06 Max=8.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.52D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.21D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.73D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.23D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=7.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002052581 0.000091844 0.002287374 2 6 0.012154623 0.005500200 -0.006937568 3 6 0.000030148 0.000800953 -0.000348362 4 6 -0.000118995 0.000388918 0.000137797 5 6 0.006416212 0.001872640 -0.007865244 6 6 -0.000412144 -0.002497598 -0.000959097 7 1 -0.000728542 0.000100386 0.000170379 8 1 0.000439494 0.000118225 -0.000189263 9 1 0.000147511 -0.000058013 -0.000227562 10 1 -0.000601031 0.000212919 0.000355397 11 16 -0.003629565 -0.000293903 0.009663711 12 8 -0.001389599 0.000123519 -0.000206418 13 8 -0.013496204 -0.005918509 0.003355505 14 6 -0.000275737 0.000076380 0.000379624 15 1 -0.000087882 -0.000009704 0.000098458 16 1 0.000031483 0.000022514 -0.000008860 17 6 -0.000399677 -0.000410852 0.000203913 18 1 -0.000197693 -0.000120550 0.000148120 19 1 0.000065019 0.000000633 -0.000057904 ------------------------------------------------------------------- Cartesian Forces: Max 0.013496204 RMS 0.003478193 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 = 0.000004248 at pt 70 Maximum DWI gradient std dev = 0.011228497 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 = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 0.61011 # 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 -0.429439 -2.051177 0.607095 2 6 0 -0.879873 -1.358769 -0.558294 3 6 0 -1.466433 0.002892 -0.375380 4 6 0 -0.824124 0.805125 0.699106 5 6 0 0.260299 0.109808 1.427310 6 6 0 0.167093 -1.292685 1.595595 7 1 0 -0.425292 -3.134223 0.630206 8 1 0 -1.206058 -1.930041 -1.432831 9 1 0 0.785538 0.699637 2.179429 10 1 0 0.663545 -1.769100 2.441085 11 16 0 1.562835 0.124056 -0.400608 12 8 0 1.828289 1.514109 -0.616807 13 8 0 0.688453 -0.836692 -1.180898 14 6 0 -1.167062 2.071096 0.976651 15 1 0 -1.935052 2.613947 0.447364 16 1 0 -0.693399 2.656619 1.750552 17 6 0 -2.456302 0.444572 -1.160344 18 1 0 -2.889069 1.432542 -1.070349 19 1 0 -2.904948 -0.144607 -1.947370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428444 0.000000 3 C 2.501962 1.493864 0.000000 4 C 2.884910 2.503318 1.486829 0.000000 5 C 2.412126 2.720172 2.498545 1.479770 0.000000 6 C 1.381409 2.395776 2.869089 2.487370 1.415626 7 H 1.083301 2.184357 3.454949 3.960086 3.410154 8 H 2.186118 1.094333 2.218609 3.488863 3.806783 9 H 3.393432 3.808643 3.476187 2.189406 1.090622 10 H 2.153532 3.398056 3.950853 3.445908 2.172704 11 S 3.117092 2.861897 3.031795 2.714921 2.244568 12 O 4.393920 3.948543 3.632802 3.044599 2.934121 13 O 2.433428 1.766309 2.448937 2.918539 2.807477 14 C 4.204021 3.768621 2.488992 1.340642 2.467205 15 H 4.904668 4.231693 2.777430 2.137609 3.471394 16 H 4.851856 4.635610 3.487038 2.133227 2.738662 17 C 3.668894 2.469743 1.338317 2.500312 3.766689 18 H 4.582564 3.477137 2.133255 2.790811 4.231601 19 H 4.035895 2.739462 2.135939 3.497950 4.633787 6 7 8 9 10 6 C 0.000000 7 H 2.161980 0.000000 8 H 3.385725 2.513120 0.000000 9 H 2.166261 4.308676 4.891839 0.000000 10 H 1.090087 2.515633 4.304479 2.485560 0.000000 11 S 2.817815 3.953683 3.598828 2.755372 3.531003 12 O 3.941115 5.314194 4.662116 3.093482 4.635384 13 O 2.861583 3.130363 2.201830 3.696151 3.740155 14 C 3.671251 5.269307 4.670784 2.672120 4.499199 15 H 4.582491 5.945946 4.971357 3.750500 5.471630 16 H 4.044930 5.904313 5.606621 2.490175 4.680291 17 C 4.182758 4.487633 2.697434 4.661403 5.253959 18 H 4.886128 5.460534 3.777682 4.959935 5.933106 19 H 4.827848 4.661588 2.517688 5.600260 5.884867 11 12 13 14 15 11 S 0.000000 12 O 1.431591 0.000000 13 O 1.515398 2.672768 0.000000 14 C 3.624934 3.438237 4.068561 0.000000 15 H 4.376509 4.062615 4.630435 1.079186 0.000000 16 H 4.016461 3.642613 4.765096 1.079868 1.800506 17 C 4.102852 4.449389 3.395813 2.979005 2.750021 18 H 4.688298 4.739813 4.237961 2.750141 2.146933 19 H 4.735582 5.188956 3.738849 4.059494 3.779559 16 17 18 19 16 H 0.000000 17 C 4.058854 0.000000 18 H 3.778467 1.082345 0.000000 19 H 5.139304 1.080660 1.804665 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3011173 1.1172613 0.9443466 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4267799880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000227 0.000034 0.000099 Rot= 1.000000 0.000025 0.000044 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.482207028739E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.78D-05 Max=1.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.78D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.92D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.21D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.99D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.22D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.88D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.20D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002947058 0.000104576 0.003182586 2 6 0.018878107 0.008404659 -0.010489088 3 6 -0.000052627 0.001203070 -0.000429813 4 6 -0.000356309 0.000572948 0.000216765 5 6 0.009992685 0.002685914 -0.012278064 6 6 -0.000446434 -0.003524075 -0.001210505 7 1 -0.001181809 0.000126510 0.000265603 8 1 0.000615386 0.000181379 -0.000245331 9 1 0.000239158 -0.000080481 -0.000360720 10 1 -0.000949522 0.000337304 0.000619975 11 16 -0.005257919 -0.000388295 0.015490791 12 8 -0.002168750 0.000397813 -0.000356698 13 8 -0.020886092 -0.009421938 0.004440614 14 6 -0.000427356 0.000140791 0.000597205 15 1 -0.000137420 -0.000014355 0.000150831 16 1 0.000055216 0.000041452 -0.000020546 17 6 -0.000662155 -0.000591739 0.000301793 18 1 -0.000304373 -0.000178993 0.000219021 19 1 0.000103156 0.000003460 -0.000094419 ------------------------------------------------------------------- Cartesian Forces: Max 0.020886092 RMS 0.005384520 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 = 0.000004356 at pt 26 Maximum DWI gradient std dev = 0.006963251 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 0.91519 # 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 -0.425736 -2.050893 0.611179 2 6 0 -0.856339 -1.348265 -0.571354 3 6 0 -1.466528 0.004377 -0.375860 4 6 0 -0.824620 0.805811 0.699365 5 6 0 0.272842 0.113166 1.411880 6 6 0 0.166470 -1.297090 1.593981 7 1 0 -0.443209 -3.133372 0.634231 8 1 0 -1.197460 -1.927524 -1.436543 9 1 0 0.789231 0.698662 2.173978 10 1 0 0.649732 -1.764497 2.451459 11 16 0 1.560433 0.123877 -0.393200 12 8 0 1.826226 1.514553 -0.617168 13 8 0 0.668921 -0.845607 -1.177082 14 6 0 -1.167603 2.071292 0.977419 15 1 0 -1.937039 2.613652 0.449741 16 1 0 -0.692546 2.657215 1.750147 17 6 0 -2.457153 0.443829 -1.159967 18 1 0 -2.893683 1.430057 -1.067102 19 1 0 -2.903431 -0.144615 -1.948876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441349 0.000000 3 C 2.506318 1.496726 0.000000 4 C 2.885765 2.501155 1.486758 0.000000 5 C 2.410868 2.709990 2.496649 1.480492 0.000000 6 C 1.372890 2.395293 2.870675 2.490941 1.425937 7 H 1.082865 2.193335 3.451512 3.958140 3.414304 8 H 2.191790 1.095654 2.220290 3.488872 3.799963 9 H 3.387999 3.799296 3.474500 2.188716 1.090988 10 H 2.150648 3.402777 3.949836 3.442387 2.179079 11 S 3.111795 2.835441 3.029369 2.710574 2.217278 12 O 4.392331 3.923516 3.630577 3.043445 2.914434 13 O 2.418443 1.716388 2.434044 2.911855 2.789059 14 C 4.204392 3.766823 2.488546 1.340297 2.469392 15 H 4.905923 4.231706 2.776925 2.137307 3.472998 16 H 4.851259 4.632501 3.486618 2.132905 2.742003 17 C 3.672499 2.474000 1.337639 2.500662 3.765184 18 H 4.585238 3.480749 2.132405 2.791256 4.231600 19 H 4.040637 2.745347 2.135712 3.498277 4.631397 6 7 8 9 10 6 C 0.000000 7 H 2.159805 0.000000 8 H 3.382577 2.512184 0.000000 9 H 2.169620 4.309781 4.886681 0.000000 10 H 1.089624 2.524016 4.307581 2.482661 0.000000 11 S 2.812679 3.959781 3.592045 2.741447 3.533754 12 O 3.943260 5.321610 4.654240 3.087317 4.642496 13 O 2.852206 3.122748 2.172842 3.691726 3.743132 14 C 3.675037 5.266028 4.671043 2.673026 4.493192 15 H 4.585623 5.940863 4.972658 3.751363 5.465020 16 H 4.049546 5.902400 5.606225 2.492233 4.673872 17 C 4.183112 4.480121 2.699377 4.660379 5.250889 18 H 4.887047 5.451994 3.779817 4.960180 5.928004 19 H 4.827455 4.653794 2.520236 5.598641 5.883190 11 12 13 14 15 11 S 0.000000 12 O 1.433453 0.000000 13 O 1.532698 2.687604 0.000000 14 C 3.621216 3.437394 4.064849 0.000000 15 H 4.375139 4.063062 4.626451 1.079180 0.000000 16 H 4.010942 3.640613 4.763614 1.079858 1.800477 17 C 4.102597 4.448417 3.381608 2.979932 2.751329 18 H 4.690352 4.742059 4.228816 2.751472 2.148692 19 H 4.734796 5.186129 3.721391 4.060363 3.780914 16 17 18 19 16 H 0.000000 17 C 4.059763 0.000000 18 H 3.779922 1.082510 0.000000 19 H 5.140139 1.080652 1.804775 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3025140 1.1218082 0.9465179 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6732146199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000252 0.000041 0.000106 Rot= 1.000000 0.000031 0.000043 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.104566280288E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.38D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=6.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.17D-04 Max=4.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=9.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.38D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.14D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.49D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003468133 0.000081733 0.003603778 2 6 0.024160544 0.010643558 -0.013163969 3 6 -0.000099068 0.001497266 -0.000511102 4 6 -0.000571598 0.000740444 0.000191163 5 6 0.013079449 0.003278449 -0.016044578 6 6 -0.000299022 -0.004074009 -0.001204455 7 1 -0.001600782 0.000173604 0.000337094 8 1 0.000707770 0.000233266 -0.000265239 9 1 0.000358747 -0.000088230 -0.000517082 10 1 -0.001274047 0.000471881 0.000860460 11 16 -0.006483792 -0.000440089 0.021005265 12 8 -0.002947118 0.000608292 -0.000552479 13 8 -0.026671102 -0.012315567 0.004649311 14 6 -0.000542421 0.000170636 0.000852923 15 1 -0.000194225 -0.000029313 0.000213141 16 1 0.000084016 0.000062302 -0.000035696 17 6 -0.000910494 -0.000777303 0.000426371 18 1 -0.000409770 -0.000240173 0.000283261 19 1 0.000144780 0.000003253 -0.000128166 ------------------------------------------------------------------- Cartesian Forces: Max 0.026671102 RMS 0.006937085 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 = 0.000008498 at pt 27 Maximum DWI gradient std dev = 0.005784230 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.22027 # 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 -0.422394 -2.050660 0.614703 2 6 0 -0.832965 -1.337948 -0.584072 3 6 0 -1.466614 0.005820 -0.376353 4 6 0 -0.825181 0.806531 0.699490 5 6 0 0.285727 0.116365 1.396085 6 6 0 0.166158 -1.300986 1.592738 7 1 0 -0.462202 -3.132080 0.638195 8 1 0 -1.189758 -1.924950 -1.439662 9 1 0 0.793794 0.697854 2.167615 10 1 0 0.635020 -1.759194 2.462346 11 16 0 1.558085 0.123701 -0.385297 12 8 0 1.823982 1.515004 -0.617616 13 8 0 0.649583 -0.854608 -1.174067 14 6 0 -1.168133 2.071449 0.978310 15 1 0 -1.939373 2.613175 0.452457 16 1 0 -0.691493 2.657942 1.749645 17 6 0 -2.458065 0.443033 -1.159520 18 1 0 -2.898638 1.427298 -1.063739 19 1 0 -2.901701 -0.144646 -1.950459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453819 0.000000 3 C 2.510318 1.500124 0.000000 4 C 2.886687 2.499276 1.486611 0.000000 5 C 2.409977 2.699541 2.494886 1.481786 0.000000 6 C 1.365634 2.395436 2.872456 2.494448 1.435915 7 H 1.082407 2.202342 3.447400 3.955776 3.418506 8 H 2.196604 1.097227 2.221519 3.488535 3.792820 9 H 3.383043 3.789805 3.472770 2.188214 1.091568 10 H 2.148688 3.407799 3.948462 3.438429 2.185552 11 S 3.106468 2.809457 3.027009 2.706100 2.189126 12 O 4.390760 3.898696 3.628205 3.042165 2.894376 13 O 2.404033 1.667231 2.419706 2.905947 2.771437 14 C 4.204774 3.765285 2.488178 1.339916 2.471963 15 H 4.907026 4.232010 2.776460 2.136917 3.474992 16 H 4.850922 4.629621 3.486321 2.132703 2.745830 17 C 3.675640 2.478706 1.336967 2.500871 3.763804 18 H 4.587499 3.484777 2.131617 2.791694 4.231957 19 H 4.044738 2.751482 2.135398 3.498414 4.628950 6 7 8 9 10 6 C 0.000000 7 H 2.158447 0.000000 8 H 3.379836 2.510776 0.000000 9 H 2.172504 4.311038 4.881192 0.000000 10 H 1.089039 2.533029 4.310796 2.479750 0.000000 11 S 2.807102 3.966006 3.585987 2.726015 3.536442 12 O 3.945104 5.329079 4.646684 3.080022 4.649750 13 O 2.843970 3.115644 2.144609 3.687516 3.747265 14 C 3.678474 5.262198 4.671002 2.674017 4.486374 15 H 4.588481 5.935022 4.973592 3.752389 5.457542 16 H 4.053800 5.900190 5.605608 2.494538 4.666762 17 C 4.183667 4.471765 2.700819 4.659329 5.247370 18 H 4.888085 5.442493 3.781422 4.960624 5.922309 19 H 4.827331 4.645110 2.522131 5.596876 5.881157 11 12 13 14 15 11 S 0.000000 12 O 1.435408 0.000000 13 O 1.550685 2.702575 0.000000 14 C 3.617376 3.436476 4.061851 0.000000 15 H 4.373960 4.063728 4.623180 1.079259 0.000000 16 H 4.005116 3.638385 4.762834 1.079869 1.800529 17 C 4.102542 4.447326 3.367723 2.980936 2.752640 18 H 4.692764 4.744456 4.220088 2.753097 2.150661 19 H 4.734071 5.182952 3.703842 4.061283 3.782281 16 17 18 19 16 H 0.000000 17 C 4.060768 0.000000 18 H 3.781680 1.082615 0.000000 19 H 5.141039 1.080631 1.804796 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3039313 1.1262004 0.9486061 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9159052834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000276 0.000051 0.000110 Rot= 1.000000 0.000036 0.000041 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.348296350916E-02 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=4.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.63D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.93D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.86D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.07D-07 Max=5.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.14D-07 Max=9.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=3.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003512177 0.000122438 0.003435951 2 6 0.026971011 0.011747973 -0.014418400 3 6 -0.000037245 0.001658575 -0.000609395 4 6 -0.000659618 0.000878881 0.000024352 5 6 0.015330905 0.003492746 -0.018739995 6 6 -0.000006280 -0.003955986 -0.001023636 7 1 -0.001925392 0.000243414 0.000376883 8 1 0.000720478 0.000270476 -0.000254208 9 1 0.000510057 -0.000076996 -0.000695164 10 1 -0.001532554 0.000606438 0.001033563 11 16 -0.007319545 -0.000589651 0.025590415 12 8 -0.003705960 0.000634373 -0.000794498 13 8 -0.029648576 -0.013923687 0.003935167 14 6 -0.000611832 0.000146508 0.001145404 15 1 -0.000260060 -0.000057688 0.000290128 16 1 0.000117295 0.000081949 -0.000052982 17 6 -0.001131261 -0.000975106 0.000571412 18 1 -0.000510665 -0.000303332 0.000342244 19 1 0.000187062 -0.000001324 -0.000157242 ------------------------------------------------------------------- Cartesian Forces: Max 0.029648576 RMS 0.007884000 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 = 0.000010614 at pt 28 Maximum DWI gradient std dev = 0.004914817 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.52535 # 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 -0.419455 -2.050362 0.617604 2 6 0 -0.810039 -1.327955 -0.596309 3 6 0 -1.466599 0.007241 -0.376906 4 6 0 -0.825702 0.807308 0.699405 5 6 0 0.299216 0.119359 1.379618 6 6 0 0.166156 -1.304226 1.591776 7 1 0 -0.482526 -3.130162 0.642148 8 1 0 -1.182848 -1.922278 -1.442293 9 1 0 0.799684 0.697295 2.159852 10 1 0 0.619169 -1.752952 2.473793 11 16 0 1.555699 0.123468 -0.376681 12 8 0 1.821423 1.515366 -0.618199 13 8 0 0.630723 -0.863518 -1.171986 14 6 0 -1.168662 2.071541 0.979399 15 1 0 -1.942269 2.612392 0.455816 16 1 0 -0.690153 2.658807 1.749018 17 6 0 -2.459083 0.442119 -1.158973 18 1 0 -2.904205 1.424085 -1.060056 19 1 0 -2.899680 -0.144742 -1.952179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465610 0.000000 3 C 2.513820 1.503981 0.000000 4 C 2.887561 2.497693 1.486372 0.000000 5 C 2.409324 2.688765 2.493201 1.483713 0.000000 6 C 1.359658 2.396088 2.874290 2.497736 1.445445 7 H 1.081919 2.211106 3.442407 3.952812 3.422626 8 H 2.200534 1.099042 2.222297 3.487845 3.785231 9 H 3.378528 3.780116 3.470930 2.187896 1.092357 10 H 2.147704 3.413032 3.946542 3.433809 2.192063 11 S 3.100866 2.784167 3.024532 2.701235 2.159480 12 O 4.388981 3.874216 3.625431 3.040509 2.873538 13 O 2.390419 1.619537 2.406062 2.900852 2.754384 14 C 4.205031 3.764046 2.487903 1.339515 2.475047 15 H 4.907791 4.232641 2.776058 2.136442 3.477482 16 H 4.850737 4.627008 3.486147 2.132629 2.750291 17 C 3.678147 2.483767 1.336328 2.500972 3.762556 18 H 4.589151 3.489171 2.130928 2.792184 4.232756 19 H 4.048048 2.757712 2.135019 3.498383 4.626398 6 7 8 9 10 6 C 0.000000 7 H 2.157921 0.000000 8 H 3.377480 2.508850 0.000000 9 H 2.174892 4.312414 4.875248 0.000000 10 H 1.088362 2.542708 4.314125 2.476865 0.000000 11 S 2.800707 3.972213 3.580537 2.708291 3.538820 12 O 3.946390 5.336439 4.639199 3.070954 4.657009 13 O 2.836975 3.109353 2.117327 3.683183 3.752724 14 C 3.681379 5.257588 4.670693 2.675147 4.478427 15 H 4.590834 5.928111 4.974210 3.753617 5.448801 16 H 4.057539 5.897493 5.604779 2.497184 4.658674 17 C 4.184282 4.462287 2.701744 4.658248 5.243183 18 H 4.889071 5.431684 3.782501 4.961333 5.915727 19 H 4.827357 4.635289 2.523317 5.594920 5.878595 11 12 13 14 15 11 S 0.000000 12 O 1.437470 0.000000 13 O 1.569151 2.717267 0.000000 14 C 3.613321 3.435441 4.059657 0.000000 15 H 4.373051 4.064769 4.620820 1.079410 0.000000 16 H 3.998799 3.635820 4.762747 1.079892 1.800644 17 C 4.102681 4.446012 3.354364 2.982085 2.754037 18 H 4.695674 4.747118 4.212051 2.755120 2.152966 19 H 4.733343 5.179216 3.686338 4.062325 3.783763 16 17 18 19 16 H 0.000000 17 C 4.061924 0.000000 18 H 3.783842 1.082670 0.000000 19 H 5.142057 1.080606 1.804750 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3054925 1.1304879 0.9506549 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1599127283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000303 0.000063 0.000113 Rot= 1.000000 0.000041 0.000037 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834607782633E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.45D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=4.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.72D-04 Max=4.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.55D-05 Max=6.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.15D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.01D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=7.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.20D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.79D-09 Max=3.17D-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 0.003127293 0.000290495 0.002834375 2 6 0.026746990 0.011535277 -0.014102796 3 6 0.000133753 0.001689163 -0.000716208 4 6 -0.000549131 0.000976260 -0.000268610 5 6 0.016595040 0.003340741 -0.020218352 6 6 0.000337532 -0.003234314 -0.000822397 7 1 -0.002119051 0.000329960 0.000389681 8 1 0.000655513 0.000283236 -0.000219837 9 1 0.000677767 -0.000047292 -0.000876720 10 1 -0.001697956 0.000731553 0.001113524 11 16 -0.007725837 -0.000881380 0.028914435 12 8 -0.004435272 0.000428222 -0.001071067 13 8 -0.029236369 -0.013937291 0.002329742 14 6 -0.000637337 0.000057000 0.001463000 15 1 -0.000332091 -0.000098451 0.000382207 16 1 0.000153258 0.000096026 -0.000069670 17 6 -0.001318694 -0.001183754 0.000723176 18 1 -0.000599015 -0.000364491 0.000393869 19 1 0.000223607 -0.000010961 -0.000178354 ------------------------------------------------------------------- Cartesian Forces: Max 0.029236369 RMS 0.008129378 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011148 at pt 19 Maximum DWI gradient std dev = 0.004632804 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.83039 # 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 -0.416960 -2.049856 0.619901 2 6 0 -0.788125 -1.318489 -0.607897 3 6 0 -1.466408 0.008665 -0.377562 4 6 0 -0.826047 0.808172 0.699020 5 6 0 0.313638 0.122155 1.362062 6 6 0 0.166455 -1.306681 1.590947 7 1 0 -0.504519 -3.127393 0.646236 8 1 0 -1.176829 -1.919567 -1.444499 9 1 0 0.807406 0.697090 2.150146 10 1 0 0.601868 -1.745420 2.485844 11 16 0 1.553212 0.123112 -0.367036 12 8 0 1.818349 1.515532 -0.618979 13 8 0 0.612816 -0.872108 -1.171144 14 6 0 -1.169205 2.071521 0.980790 15 1 0 -1.946002 2.611139 0.460234 16 1 0 -0.688403 2.659801 1.748241 17 6 0 -2.460268 0.441008 -1.158284 18 1 0 -2.910683 1.420212 -1.055834 19 1 0 -2.897304 -0.144965 -1.954087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476533 0.000000 3 C 2.516701 1.508131 0.000000 4 C 2.888241 2.496429 1.486037 0.000000 5 C 2.408777 2.677699 2.491533 1.486313 0.000000 6 C 1.354848 2.397139 2.876005 2.500640 1.454518 7 H 1.081409 2.219328 3.436314 3.949030 3.426565 8 H 2.203662 1.101041 2.222676 3.486874 3.777156 9 H 3.374379 3.770288 3.468929 2.187755 1.093358 10 H 2.147658 3.418418 3.943815 3.428194 2.198590 11 S 3.094740 2.760088 3.021807 2.695674 2.127516 12 O 4.386732 3.850389 3.621955 3.038142 2.851347 13 O 2.378102 1.574527 2.393471 2.896753 2.737736 14 C 4.204981 3.763152 2.487735 1.339105 2.478754 15 H 4.907988 4.233623 2.775750 2.135886 3.480562 16 H 4.850536 4.624729 3.486095 2.132683 2.755516 17 C 3.679872 2.488939 1.335742 2.501014 3.761432 18 H 4.590002 3.493764 2.130364 2.792815 4.234079 19 H 4.050448 2.763697 2.134595 3.498222 4.623673 6 7 8 9 10 6 C 0.000000 7 H 2.158165 0.000000 8 H 3.375497 2.506395 0.000000 9 H 2.176837 4.313880 4.868835 0.000000 10 H 1.087620 2.553057 4.317602 2.474024 0.000000 11 S 2.793045 3.978286 3.575834 2.687356 3.540535 12 O 3.946823 5.343523 4.631682 3.059397 4.664071 13 O 2.831473 3.104451 2.091584 3.678479 3.759834 14 C 3.683549 5.251899 4.670211 2.676462 4.468885 15 H 4.592418 5.919732 4.974630 3.755082 5.438230 16 H 4.060604 5.894051 5.603817 2.500241 4.649175 17 C 4.184778 4.451374 2.702119 4.657143 5.238017 18 H 4.889804 5.419168 3.783046 4.962399 5.907853 19 H 4.827367 4.624065 2.523673 5.592732 5.875257 11 12 13 14 15 11 S 0.000000 12 O 1.439655 0.000000 13 O 1.587891 2.731120 0.000000 14 C 3.608946 3.434220 4.058493 0.000000 15 H 4.372546 4.066374 4.619735 1.079620 0.000000 16 H 3.991745 3.632752 4.763439 1.079919 1.800801 17 C 4.103067 4.444324 3.341898 2.983464 2.755639 18 H 4.699285 4.750123 4.205124 2.757678 2.155779 19 H 4.732620 5.174663 3.669152 4.063575 3.785503 16 17 18 19 16 H 0.000000 17 C 4.063304 0.000000 18 H 3.786548 1.082687 0.000000 19 H 5.143266 1.080586 1.804665 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3073322 1.1346944 0.9526946 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4075660060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000337 0.000076 0.000118 Rot= 1.000000 0.000048 0.000031 0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131096860375E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=4.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=5.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=3.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.75D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=1.02D-07 Max=7.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.00D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.35D-09 Max=4.55D-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 0.002413120 0.000591573 0.002052750 2 6 0.023443430 0.010059752 -0.012379868 3 6 0.000361626 0.001607741 -0.000810601 4 6 -0.000210060 0.001028589 -0.000653961 5 6 0.016818281 0.002935138 -0.020458780 6 6 0.000638820 -0.002090933 -0.000734006 7 1 -0.002161107 0.000421594 0.000388404 8 1 0.000517840 0.000261765 -0.000170229 9 1 0.000834580 -0.000002971 -0.001031923 10 1 -0.001751694 0.000837563 0.001087202 11 16 -0.007588737 -0.001302030 0.030798452 12 8 -0.005127444 0.000003273 -0.001365709 13 8 -0.025460198 -0.012364684 -0.000029778 14 6 -0.000623332 -0.000104841 0.001791351 15 1 -0.000404163 -0.000148645 0.000486404 16 1 0.000189231 0.000100111 -0.000082473 17 6 -0.001472732 -0.001390222 0.000867697 18 1 -0.000663162 -0.000416683 0.000431540 19 1 0.000245700 -0.000026090 -0.000186471 ------------------------------------------------------------------- Cartesian Forces: Max 0.030798452 RMS 0.007716123 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= -0.0008548360 Current lowest Hessian eigenvalue = 0.0001212325 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010570 at pt 19 Maximum DWI gradient std dev = 0.005031840 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30494 NET REACTION COORDINATE UP TO THIS POINT = 2.13533 # 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 -0.415019 -2.048959 0.621660 2 6 0 -0.768202 -1.309897 -0.618577 3 6 0 -1.465980 0.010115 -0.378368 4 6 0 -0.826004 0.809165 0.698191 5 6 0 0.329352 0.124797 1.342950 6 6 0 0.167039 -1.308154 1.590045 7 1 0 -0.528504 -3.123500 0.650759 8 1 0 -1.172046 -1.916999 -1.446297 9 1 0 0.817528 0.697393 2.137903 10 1 0 0.582837 -1.736107 2.498444 11 16 0 1.550622 0.122542 -0.355941 12 8 0 1.814460 1.515352 -0.620060 13 8 0 0.596665 -0.880019 -1.172068 14 6 0 -1.169775 2.071305 0.982646 15 1 0 -1.950963 2.609169 0.466333 16 1 0 -0.686053 2.660888 1.747296 17 6 0 -2.461718 0.439590 -1.157392 18 1 0 -2.918402 1.415435 -1.050855 19 1 0 -2.894549 -0.145423 -1.956190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486317 0.000000 3 C 2.518801 1.512292 0.000000 4 C 2.888536 2.495525 1.485608 0.000000 5 C 2.408228 2.666563 2.489840 1.489604 0.000000 6 C 1.351057 2.398477 2.877366 2.502914 1.463130 7 H 1.080908 2.226617 3.428922 3.944187 3.430229 8 H 2.206116 1.103079 2.222754 3.485763 3.768690 9 H 3.370551 3.760577 3.466754 2.187798 1.094593 10 H 2.148467 3.423854 3.939922 3.421133 2.205081 11 S 3.087858 2.738212 3.018779 2.689051 2.092303 12 O 4.383692 3.827816 3.617380 3.034557 2.827118 13 O 2.367991 1.534278 2.382604 2.893994 2.721474 14 C 4.204349 3.762673 2.487691 1.338690 2.483162 15 H 4.907281 4.234978 2.775574 2.135253 3.484307 16 H 4.850070 4.622904 3.486163 2.132858 2.761576 17 C 3.680608 2.493797 1.335223 2.501066 3.760435 18 H 4.589799 3.498237 2.129951 2.793717 4.236030 19 H 4.051769 2.768856 2.134133 3.497979 4.620701 6 7 8 9 10 6 C 0.000000 7 H 2.159055 0.000000 8 H 3.373902 2.503485 0.000000 9 H 2.178418 4.315393 4.862092 0.000000 10 H 1.086839 2.563957 4.321263 2.471233 0.000000 11 S 2.783533 3.984093 3.572328 2.662167 3.541002 12 O 3.945978 5.350084 4.624167 3.044551 4.670540 13 O 2.827923 3.101920 2.068543 3.673270 3.769049 14 C 3.684664 5.244748 4.669726 2.677989 4.457093 15 H 4.592829 5.909390 4.975044 3.756803 5.425038 16 H 4.062732 5.889512 5.602881 2.503726 4.637657 17 C 4.184899 4.438731 2.701894 4.656058 5.231453 18 H 4.890014 5.404538 3.783021 4.963963 5.898170 19 H 4.827117 4.611215 2.522992 5.590300 5.870797 11 12 13 14 15 11 S 0.000000 12 O 1.441973 0.000000 13 O 1.606620 2.743272 0.000000 14 C 3.604171 3.432697 4.058746 0.000000 15 H 4.372704 4.068795 4.620519 1.079876 0.000000 16 H 3.983656 3.628938 4.765089 1.079946 1.800982 17 C 4.103865 4.442036 3.330959 2.985193 2.757613 18 H 4.703897 4.753478 4.199941 2.760976 2.159352 19 H 4.732034 5.168963 3.652815 4.065156 3.787710 16 17 18 19 16 H 0.000000 17 C 4.065016 0.000000 18 H 3.790011 1.082675 0.000000 19 H 5.144768 1.080584 1.804571 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3096078 1.1387943 0.9547405 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6572663385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000381 0.000091 0.000126 Rot= 1.000000 0.000057 0.000022 0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.174078441289E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=5.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.42D-06 Max=3.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.28D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=9.40D-08 Max=7.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.05D-09 Max=4.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001467397 0.000984576 0.001316302 2 6 0.017715043 0.007626335 -0.009690226 3 6 0.000568786 0.001434130 -0.000872484 4 6 0.000340657 0.001041087 -0.001095496 5 6 0.015959894 0.002423190 -0.019433077 6 6 0.000829883 -0.000731839 -0.000826292 7 1 -0.002041078 0.000501981 0.000387744 8 1 0.000327221 0.000204488 -0.000114024 9 1 0.000943025 0.000049984 -0.001120747 10 1 -0.001677291 0.000911410 0.000950646 11 16 -0.006734550 -0.001827195 0.031058626 12 8 -0.005764131 -0.000580302 -0.001662217 13 8 -0.019071587 -0.009520514 -0.002783843 14 6 -0.000573555 -0.000339110 0.002113839 15 1 -0.000466783 -0.000203985 0.000595934 16 1 0.000221228 0.000090133 -0.000087262 17 6 -0.001598074 -0.001567335 0.000992627 18 1 -0.000688706 -0.000449997 0.000444619 19 1 0.000242622 -0.000047036 -0.000174671 ------------------------------------------------------------------- Cartesian Forces: Max 0.031058626 RMS 0.006821243 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 = 0.000008954 at pt 33 Maximum DWI gradient std dev = 0.005892382 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30470 NET REACTION COORDINATE UP TO THIS POINT = 2.44002 # 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 -0.413888 -2.047424 0.622962 2 6 0 -0.751704 -1.302719 -0.627987 3 6 0 -1.465279 0.011591 -0.379377 4 6 0 -0.825254 0.810345 0.696689 5 6 0 0.346462 0.127368 1.322110 6 6 0 0.167878 -1.308307 1.588782 7 1 0 -0.554391 -3.118201 0.656192 8 1 0 -1.169039 -1.914885 -1.447674 9 1 0 0.830432 0.698432 2.122778 10 1 0 0.562227 -1.724498 2.511162 11 16 0 1.548082 0.121615 -0.343015 12 8 0 1.809330 1.514614 -0.621596 13 8 0 0.583471 -0.886676 -1.175447 14 6 0 -1.170376 2.070745 0.985208 15 1 0 -1.957641 2.606132 0.474983 16 1 0 -0.682867 2.661949 1.746225 17 6 0 -2.463573 0.437737 -1.156205 18 1 0 -2.927609 1.409542 -1.044986 19 1 0 -2.891556 -0.146300 -1.958363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494516 0.000000 3 C 2.519851 1.516049 0.000000 4 C 2.888166 2.495038 1.485112 0.000000 5 C 2.407626 2.655936 2.488145 1.493495 0.000000 6 C 1.348167 2.399943 2.878017 2.504162 1.471112 7 H 1.080467 2.232493 3.420193 3.938081 3.433468 8 H 2.208020 1.104900 2.222684 3.484732 3.760219 9 H 3.367121 3.751595 3.464509 2.188048 1.096089 10 H 2.149972 3.429077 3.934463 3.412161 2.211291 11 S 3.080125 2.720102 3.015588 2.681055 2.053428 12 O 4.379468 3.807401 3.611206 3.029010 2.800433 13 O 2.361426 1.501831 2.374445 2.892971 2.705966 14 C 4.202715 3.762704 2.487806 1.338268 2.488175 15 H 4.905167 4.236737 2.775608 2.134550 3.488665 16 H 4.848946 4.621712 3.486367 2.133130 2.768301 17 C 3.680037 2.497738 1.334786 2.501228 3.759611 18 H 4.588187 3.502115 2.129721 2.795060 4.238709 19 H 4.051710 2.772394 2.133633 3.497724 4.617484 6 7 8 9 10 6 C 0.000000 7 H 2.160350 0.000000 8 H 3.372736 2.500403 0.000000 9 H 2.179709 4.316862 4.855455 0.000000 10 H 1.086053 2.574909 4.325033 2.468474 0.000000 11 S 2.771548 3.989388 3.570764 2.632085 3.539261 12 O 3.943224 5.355641 4.616769 3.025885 4.675605 13 O 2.826916 3.103117 2.050028 3.667676 3.780672 14 C 3.684185 5.235729 4.669493 2.679654 4.442332 15 H 4.591428 5.896604 4.975751 3.758710 5.408337 16 H 4.063433 5.883436 5.602211 2.507443 4.623452 17 C 4.184275 4.424303 2.701037 4.655123 5.223055 18 H 4.889322 5.387637 3.782399 4.966214 5.886199 19 H 4.826244 4.596786 2.521063 5.587708 5.864808 11 12 13 14 15 11 S 0.000000 12 O 1.444404 0.000000 13 O 1.624829 2.752395 0.000000 14 C 3.599069 3.430706 4.060881 0.000000 15 H 4.374019 4.072341 4.623947 1.080164 0.000000 16 H 3.974337 3.624086 4.767864 1.079970 1.801172 17 C 4.105434 4.438826 3.322487 2.987428 2.760196 18 H 4.709918 4.756983 4.197300 2.765275 2.164017 19 H 4.731967 5.161773 3.638259 4.067230 3.790680 16 17 18 19 16 H 0.000000 17 C 4.067203 0.000000 18 H 3.794503 1.082638 0.000000 19 H 5.146703 1.080613 1.804495 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3124833 1.1426631 0.9567899 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.9019137468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000431 0.000104 0.000143 Rot= 1.000000 0.000067 0.000006 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210277393223E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=4.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=4.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=3.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=8.36D-08 Max=5.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.63D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.76D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000411527 0.001403099 0.000763303 2 6 0.011192390 0.004884045 -0.006793114 3 6 0.000685527 0.001184067 -0.000899467 4 6 0.001005898 0.001026379 -0.001546019 5 6 0.013998734 0.001959336 -0.017090984 6 6 0.000868326 0.000613083 -0.001076642 7 1 -0.001769169 0.000550512 0.000394347 8 1 0.000134048 0.000126681 -0.000064124 9 1 0.000956376 0.000103555 -0.001095258 10 1 -0.001466001 0.000932012 0.000718681 11 16 -0.005004162 -0.002445049 0.029446848 12 8 -0.006295699 -0.001217866 -0.001948196 13 8 -0.011802214 -0.006097429 -0.005206940 14 6 -0.000495245 -0.000624600 0.002403795 15 1 -0.000505026 -0.000256976 0.000696922 16 1 0.000242330 0.000063211 -0.000078553 17 6 -0.001698933 -0.001677766 0.001088689 18 1 -0.000662001 -0.000452748 0.000422647 19 1 0.000203293 -0.000073545 -0.000135934 ------------------------------------------------------------------- Cartesian Forces: Max 0.029446848 RMS 0.005728207 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 = 0.000006601 at pt 33 Maximum DWI gradient std dev = 0.006682489 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 = 0.30431 NET REACTION COORDINATE UP TO THIS POINT = 2.74433 # 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 -0.413953 -2.044961 0.623894 2 6 0 -0.739764 -1.297410 -0.635915 3 6 0 -1.464312 0.013034 -0.380659 4 6 0 -0.823431 0.811774 0.694225 5 6 0 0.364291 0.130027 1.300374 6 6 0 0.168870 -1.306729 1.586844 7 1 0 -0.581153 -3.111356 0.663019 8 1 0 -1.168065 -1.913535 -1.448731 9 1 0 0.845558 0.700465 2.105493 10 1 0 0.541235 -1.710501 2.522900 11 16 0 1.546066 0.120109 -0.328321 12 8 0 1.802487 1.513064 -0.623805 13 8 0 0.574290 -0.891410 -1.181660 14 6 0 -1.171001 2.069646 0.988756 15 1 0 -1.966395 2.601696 0.487088 16 1 0 -0.678681 2.662699 1.745258 17 6 0 -2.466004 0.435340 -1.154620 18 1 0 -2.938183 1.402549 -1.038352 19 1 0 -2.888844 -0.147882 -1.960181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500701 0.000000 3 C 2.519469 1.519009 0.000000 4 C 2.886789 2.494980 1.484617 0.000000 5 C 2.407043 2.646833 2.486634 1.497625 0.000000 6 C 1.346084 2.401325 2.877521 2.503894 1.478013 7 H 1.080132 2.236691 3.410432 3.930728 3.436080 8 H 2.209464 1.106220 2.222658 3.484012 3.752577 9 H 3.364352 3.744338 3.462515 2.188514 1.097832 10 H 2.151853 3.433615 3.927270 3.401211 2.216624 11 S 3.071793 2.707212 3.012736 2.671800 2.012296 12 O 4.373660 3.789717 3.602941 3.020672 2.771942 13 O 2.359519 1.479667 2.369709 2.893683 2.692197 14 C 4.199551 3.763321 2.488167 1.337832 2.493261 15 H 4.901042 4.238960 2.776012 2.133798 3.493234 16 H 4.846607 4.621275 3.486755 2.133436 2.774913 17 C 3.677761 2.500277 1.334446 2.501595 3.759094 18 H 4.584771 3.504965 2.129696 2.796965 4.242085 19 H 4.049869 2.773741 2.133091 3.497534 4.614254 6 7 8 9 10 6 C 0.000000 7 H 2.161635 0.000000 8 H 3.371991 2.497744 0.000000 9 H 2.180764 4.318126 4.849761 0.000000 10 H 1.085305 2.584823 4.328600 2.465684 0.000000 11 S 2.756881 3.993768 3.571769 2.598264 3.534159 12 O 3.937881 5.359377 4.609367 3.004180 4.678021 13 O 2.828687 3.109027 2.037613 3.662380 3.794175 14 C 3.681422 5.224634 4.669805 2.681095 4.424348 15 H 4.587440 5.881225 4.977152 3.760452 5.387744 16 H 4.061994 5.875412 5.602052 2.510665 4.606278 17 C 4.182463 4.408575 2.699697 4.654576 5.212704 18 H 4.887292 5.368947 3.781289 4.969244 5.871963 19 H 4.824306 4.581353 2.517974 5.585263 5.857067 11 12 13 14 15 11 S 0.000000 12 O 1.446854 0.000000 13 O 1.641861 2.757021 0.000000 14 C 3.594139 3.428085 4.065046 0.000000 15 H 4.377276 4.077214 4.630507 1.080463 0.000000 16 H 3.964088 3.618054 4.771633 1.079994 1.801366 17 C 4.108388 4.434329 3.317287 2.990326 2.763677 18 H 4.717763 4.760044 4.197649 2.770761 2.170090 19 H 4.733204 5.152983 3.626601 4.069968 3.794762 16 17 18 19 16 H 0.000000 17 C 4.070006 0.000000 18 H 3.800239 1.082573 0.000000 19 H 5.149220 1.080680 1.804450 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3160423 1.1460539 0.9588368 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1316032422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000473 0.000112 0.000174 Rot= 1.000000 0.000074 -0.000017 0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.239423299117E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.31D-06 Max=3.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.69D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=7.40D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000549423 0.001777508 0.000409104 2 6 0.006021251 0.002685425 -0.004544526 3 6 0.000697030 0.000894092 -0.000921437 4 6 0.001569604 0.000999102 -0.001921651 5 6 0.011091926 0.001664393 -0.013545067 6 6 0.000736390 0.001671932 -0.001344087 7 1 -0.001402053 0.000550558 0.000393132 8 1 0.000010273 0.000058859 -0.000040133 9 1 0.000837867 0.000147724 -0.000925331 10 1 -0.001143438 0.000872486 0.000446646 11 16 -0.002446842 -0.003127954 0.025851242 12 8 -0.006625183 -0.001779117 -0.002223430 13 8 -0.005899704 -0.003026738 -0.006414861 14 6 -0.000412210 -0.000896355 0.002615064 15 1 -0.000499380 -0.000293838 0.000764962 16 1 0.000241880 0.000020269 -0.000050165 17 6 -0.001769835 -0.001696398 0.001153356 18 1 -0.000582262 -0.000418421 0.000367096 19 1 0.000124108 -0.000103530 -0.000069912 ------------------------------------------------------------------- Cartesian Forces: Max 0.025851242 RMS 0.004656104 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 = 0.000004259 at pt 33 Maximum DWI gradient std dev = 0.006761535 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 = 0.30410 NET REACTION COORDINATE UP TO THIS POINT = 3.04843 # 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 -0.415512 -2.041254 0.624501 2 6 0 -0.731802 -1.293733 -0.642822 3 6 0 -1.463092 0.014388 -0.382365 4 6 0 -0.820370 0.813520 0.690560 5 6 0 0.381370 0.133060 1.279681 6 6 0 0.169785 -1.303205 1.584087 7 1 0 -0.607378 -3.102961 0.671300 8 1 0 -1.168328 -1.912908 -1.449956 9 1 0 0.860922 0.703707 2.088241 10 1 0 0.521733 -1.694841 2.532358 11 16 0 1.545382 0.117715 -0.312523 12 8 0 1.793494 1.510446 -0.627017 13 8 0 0.568971 -0.893895 -1.190231 14 6 0 -1.171674 2.067845 0.993573 15 1 0 -1.977165 2.595797 0.503226 16 1 0 -0.673618 2.662647 1.744967 17 6 0 -2.469214 0.432316 -1.152508 18 1 0 -2.949668 1.394716 -1.031230 19 1 0 -2.887395 -0.150541 -1.960886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504970 0.000000 3 C 2.517314 1.521119 0.000000 4 C 2.884097 2.495249 1.484208 0.000000 5 C 2.406642 2.640248 2.485664 1.501422 0.000000 6 C 1.344654 2.402514 2.875635 2.501864 1.483337 7 H 1.079918 2.239577 3.400048 3.922316 3.437962 8 H 2.210560 1.106977 2.222860 3.483719 3.746795 9 H 3.362533 3.739684 3.461228 2.189135 1.099716 10 H 2.153683 3.437151 3.918751 3.389003 2.220388 11 S 3.063375 2.699417 3.011058 2.662161 1.972378 12 O 4.365843 3.773697 3.592130 3.008986 2.743498 13 O 2.361968 1.466813 2.367891 2.895326 2.681474 14 C 4.194365 3.764503 2.488939 1.337372 2.497438 15 H 4.894457 4.241792 2.777087 2.133021 3.497234 16 H 4.842391 4.621457 3.487418 2.133677 2.779982 17 C 3.673419 2.501525 1.334191 2.502179 3.759113 18 H 4.579223 3.506786 2.129844 2.799332 4.245927 19 H 4.045891 2.773223 2.132503 3.497453 4.611566 6 7 8 9 10 6 C 0.000000 7 H 2.162472 0.000000 8 H 3.371602 2.496120 0.000000 9 H 2.181636 4.319067 4.845964 0.000000 10 H 1.084649 2.592533 4.331591 2.462787 0.000000 11 S 2.740148 3.996878 3.575109 2.564281 3.525133 12 O 3.929637 5.360349 4.600975 2.982137 4.676846 13 O 2.832619 3.119145 2.030776 3.658681 3.808073 14 C 3.675894 5.211481 4.670894 2.681533 4.403782 15 H 4.580379 5.863481 4.979715 3.761252 5.363902 16 H 4.057732 5.865099 5.602497 2.511991 4.586562 17 C 4.179151 4.392140 2.698307 4.654665 5.200846 18 H 4.883610 5.349208 3.780064 4.972845 5.856206 19 H 4.820978 4.565487 2.514395 5.583462 5.847757 11 12 13 14 15 11 S 0.000000 12 O 1.449196 0.000000 13 O 1.657439 2.756361 0.000000 14 C 3.590444 3.424796 4.070720 0.000000 15 H 4.383455 4.083296 4.639888 1.080736 0.000000 16 H 3.953974 3.611165 4.775815 1.080019 1.801562 17 C 4.113579 4.428226 3.315242 2.994033 2.768432 18 H 4.727869 4.761761 4.200458 2.777443 2.177822 19 H 4.736938 5.142841 3.618419 4.073545 3.800361 16 17 18 19 16 H 0.000000 17 C 4.073561 0.000000 18 H 3.807272 1.082478 0.000000 19 H 5.152493 1.080775 1.804428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3202242 1.1486911 0.9609220 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3434295477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000498 0.000109 0.000226 Rot= 1.000000 0.000071 -0.000042 0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262182220740E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=5.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=4.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=3.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.40D-07 Max=2.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.62D-08 Max=4.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.30D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001179485 0.002043862 0.000155878 2 6 0.003152013 0.001468165 -0.003233137 3 6 0.000657332 0.000650785 -0.000977481 4 6 0.001782568 0.000965403 -0.002098718 5 6 0.007709622 0.001532484 -0.009298382 6 6 0.000444891 0.002221193 -0.001410167 7 1 -0.001027324 0.000508404 0.000351444 8 1 -0.000011315 0.000024638 -0.000052942 9 1 0.000602672 0.000173089 -0.000643800 10 1 -0.000786821 0.000721960 0.000213534 11 16 0.000497583 -0.003754416 0.020649315 12 8 -0.006626106 -0.002181799 -0.002504306 13 8 -0.002363362 -0.000867485 -0.006112058 14 6 -0.000372282 -0.001058346 0.002690445 15 1 -0.000436279 -0.000296868 0.000770866 16 1 0.000208971 -0.000032035 0.000001707 17 6 -0.001799444 -0.001631169 0.001188950 18 1 -0.000471978 -0.000355652 0.000298165 19 1 0.000018743 -0.000132213 0.000010689 ------------------------------------------------------------------- Cartesian Forces: Max 0.020649315 RMS 0.003636598 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 = 0.000002929 at pt 28 Maximum DWI gradient std dev = 0.007051168 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 = 0.30414 NET REACTION COORDINATE UP TO THIS POINT = 3.35257 # 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 -0.418576 -2.035939 0.624654 2 6 0 -0.725910 -1.290729 -0.649640 3 6 0 -1.461538 0.015770 -0.384803 4 6 0 -0.816303 0.815688 0.685631 5 6 0 0.396071 0.136814 1.262332 6 6 0 0.170191 -1.297861 1.580759 7 1 0 -0.632256 -3.092930 0.680247 8 1 0 -1.168093 -1.912433 -1.452264 9 1 0 0.873796 0.708307 2.073833 10 1 0 0.504950 -1.679012 2.538890 11 16 0 1.547017 0.114050 -0.296564 12 8 0 1.781915 1.506437 -0.631839 13 8 0 0.566593 -0.894160 -1.200070 14 6 0 -1.172571 2.065303 0.999980 15 1 0 -1.989393 2.588874 0.523435 16 1 0 -0.668314 2.661102 1.746471 17 6 0 -2.473530 0.428532 -1.149661 18 1 0 -2.961832 1.386229 -1.023606 19 1 0 -2.888500 -0.154753 -1.959515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507853 0.000000 3 C 2.513222 1.522573 0.000000 4 C 2.879875 2.495619 1.483922 0.000000 5 C 2.406479 2.636733 2.485642 1.504428 0.000000 6 C 1.343705 2.403691 2.872559 2.498301 1.486845 7 H 1.079805 2.241718 3.389108 3.912953 3.439118 8 H 2.211474 1.107359 2.223409 3.483819 3.743668 9 H 3.361730 3.737982 3.460965 2.189764 1.101526 10 H 2.155132 3.439841 3.909903 3.376952 2.222314 11 S 3.055267 2.695230 3.011453 2.653731 1.937873 12 O 4.355384 3.756813 3.578142 2.993927 2.717409 13 O 2.367243 1.459727 2.367688 2.896869 2.674959 14 C 4.186833 3.766126 2.490324 1.336892 2.499708 15 H 4.885346 4.245446 2.779279 2.132284 3.499858 16 H 4.835601 4.621865 3.488455 2.133738 2.781967 17 C 3.666695 2.502010 1.333982 2.502916 3.759976 18 H 4.571230 3.507891 2.130049 2.801839 4.249949 19 H 4.039469 2.771824 2.131904 3.497506 4.610175 6 7 8 9 10 6 C 0.000000 7 H 2.162665 0.000000 8 H 3.371636 2.495655 0.000000 9 H 2.182405 4.319685 4.844682 0.000000 10 H 1.084138 2.597490 4.333920 2.460003 0.000000 11 S 2.722772 3.998514 3.579678 2.534788 3.512944 12 O 3.918843 5.357608 4.589587 2.963503 4.672392 13 O 2.837802 3.131680 2.027219 3.657966 3.820944 14 C 3.667586 5.196301 4.672890 2.679966 4.382033 15 H 4.570387 5.843741 4.983942 3.760068 5.338413 16 H 4.050178 5.852096 5.603473 2.509717 4.565202 17 C 4.174313 4.374877 2.697379 4.655511 5.188304 18 H 4.878178 5.328499 3.779209 4.976519 5.840005 19 H 4.816204 4.548831 2.511283 5.582798 5.837338 11 12 13 14 15 11 S 0.000000 12 O 1.451319 0.000000 13 O 1.671539 2.750047 0.000000 14 C 3.589509 3.421133 4.077172 0.000000 15 H 4.393557 4.090121 4.651349 1.080934 0.000000 16 H 3.945777 3.604612 4.779852 1.080046 1.801744 17 C 4.122072 4.420275 3.315781 2.998745 2.775016 18 H 4.740965 4.761415 4.204889 2.785228 2.187540 19 H 4.744626 5.131768 3.614020 4.078195 3.808007 16 17 18 19 16 H 0.000000 17 C 4.078082 0.000000 18 H 3.815606 1.082364 0.000000 19 H 5.156801 1.080872 1.804419 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3248675 1.1502734 0.9631021 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5389535350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000524 0.000096 0.000306 Rot= 1.000000 0.000051 -0.000065 0.000019 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.279286241159E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.06D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=3.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.16D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.26D-08 Max=4.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.23D-08 Max=9.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001363282 0.002130298 -0.000095038 2 6 0.001933457 0.001048647 -0.002498286 3 6 0.000614206 0.000554450 -0.001058012 4 6 0.001555670 0.000921828 -0.001959654 5 6 0.004525349 0.001415321 -0.005218724 6 6 0.000024545 0.002201580 -0.001143638 7 1 -0.000700021 0.000440943 0.000253037 8 1 0.000033198 0.000026660 -0.000086800 9 1 0.000329939 0.000171928 -0.000345929 10 1 -0.000488788 0.000506980 0.000068699 11 16 0.003041156 -0.004078361 0.014771151 12 8 -0.006174297 -0.002420604 -0.002793557 13 8 -0.000493365 0.000397322 -0.004762608 14 6 -0.000423394 -0.001045791 0.002584041 15 1 -0.000322019 -0.000255695 0.000693189 16 1 0.000138774 -0.000081927 0.000074123 17 6 -0.001782751 -0.001496590 0.001194289 18 1 -0.000364908 -0.000284857 0.000238871 19 1 -0.000083470 -0.000152133 0.000084845 ------------------------------------------------------------------- Cartesian Forces: Max 0.014771151 RMS 0.002709664 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 = 0.000001961 at pt 33 Maximum DWI gradient std dev = 0.008038155 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 = 0.30383 NET REACTION COORDINATE UP TO THIS POINT = 3.65641 # 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 -0.422727 -2.028876 0.623971 2 6 0 -0.720430 -1.287216 -0.656931 3 6 0 -1.459498 0.017630 -0.388298 4 6 0 -0.811958 0.818365 0.679911 5 6 0 0.406931 0.141284 1.250355 6 6 0 0.169328 -1.291344 1.577648 7 1 0 -0.654765 -3.081465 0.687822 8 1 0 -1.165607 -1.911029 -1.456559 9 1 0 0.881853 0.714017 2.064556 10 1 0 0.490758 -1.665242 2.542791 11 16 0 1.551686 0.108926 -0.281698 12 8 0 1.767840 1.500673 -0.639158 13 8 0 0.566884 -0.892391 -1.209666 14 6 0 -1.174124 2.062228 1.008128 15 1 0 -2.001716 2.582127 0.546233 16 1 0 -0.664414 2.657360 1.751486 17 6 0 -2.479347 0.423928 -1.145832 18 1 0 -2.974909 1.377135 -1.015102 19 1 0 -2.893323 -0.160893 -1.955187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509767 0.000000 3 C 2.507542 1.523485 0.000000 4 C 2.874267 2.495796 1.483764 0.000000 5 C 2.406300 2.636151 2.486771 1.506498 0.000000 6 C 1.343125 2.405210 2.869048 2.493939 1.488623 7 H 1.079751 2.243213 3.377873 3.903005 3.439441 8 H 2.212320 1.107578 2.224248 3.484130 3.743293 9 H 3.361648 3.738814 3.461700 2.190234 1.102949 10 H 2.156051 3.442107 3.902158 3.366852 2.222825 11 S 3.047743 2.693051 3.014453 2.648549 1.912772 12 O 4.341866 3.736861 3.560626 2.976718 2.696344 13 O 2.373426 1.455534 2.368334 2.897999 2.673158 14 C 4.177236 3.767895 2.492353 1.336445 2.499687 15 H 4.874484 4.249836 2.782803 2.131724 3.500726 16 H 4.826024 4.622043 3.489843 2.133528 2.780207 17 C 3.657614 2.502164 1.333803 2.503818 3.761941 18 H 4.560822 3.508522 2.130166 2.804220 4.253994 19 H 4.030541 2.770476 2.131400 3.497823 4.610693 6 7 8 9 10 6 C 0.000000 7 H 2.162280 0.000000 8 H 3.372310 2.495847 0.000000 9 H 2.183173 4.319985 4.845741 0.000000 10 H 1.083797 2.599773 4.335753 2.458157 0.000000 11 S 2.707182 3.998373 3.583880 2.513905 3.500139 12 O 3.907023 5.350316 4.573070 2.951926 4.666771 13 O 2.843649 3.144031 2.024871 3.660640 3.831975 14 C 3.657275 5.179759 4.675631 2.675958 4.361313 15 H 4.558622 5.823281 4.989860 3.756343 5.314020 16 H 4.039506 5.836573 5.604723 2.503105 4.543728 17 C 4.168332 4.356509 2.697126 4.657081 5.176108 18 H 4.871279 5.306801 3.778952 4.979822 5.824560 19 H 4.810268 4.530605 2.509304 5.583525 5.826395 11 12 13 14 15 11 S 0.000000 12 O 1.453087 0.000000 13 O 1.683329 2.737615 0.000000 14 C 3.592921 3.418194 4.084054 0.000000 15 H 4.407818 4.096859 4.664029 1.080995 0.000000 16 H 3.942011 3.601244 4.783853 1.080077 1.801852 17 C 4.134632 4.410749 3.319080 3.004526 2.783709 18 H 4.757762 4.759230 4.211045 2.793857 2.199290 19 H 4.757255 5.120467 3.614405 4.084011 3.817882 16 17 18 19 16 H 0.000000 17 C 4.083705 0.000000 18 H 3.825097 1.082255 0.000000 19 H 5.162365 1.080947 1.804424 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3296681 1.1504120 0.9652935 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7089815294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000564 0.000070 0.000400 Rot= 1.000000 0.000010 -0.000078 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.291792012325E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=6.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=3.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.98D-08 Max=4.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=8.82D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.68D-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 -0.001178066 0.001967981 -0.000346119 2 6 0.001454789 0.001041232 -0.001955748 3 6 0.000557853 0.000629025 -0.001084937 4 6 0.001058749 0.000863801 -0.001502617 5 6 0.002210256 0.001169947 -0.002282335 6 6 -0.000442500 0.001763143 -0.000662328 7 1 -0.000440363 0.000347875 0.000123257 8 1 0.000083138 0.000052455 -0.000113491 9 1 0.000122680 0.000139493 -0.000134747 10 1 -0.000309611 0.000294500 0.000016471 11 16 0.004318386 -0.003832584 0.009554499 12 8 -0.005224413 -0.002499579 -0.003031222 13 8 0.000635030 0.000913343 -0.003076190 14 6 -0.000555649 -0.000881547 0.002299429 15 1 -0.000199361 -0.000180634 0.000537513 16 1 0.000044274 -0.000112706 0.000149246 17 6 -0.001701580 -0.001295751 0.001176001 18 1 -0.000287390 -0.000225886 0.000200635 19 1 -0.000146222 -0.000154109 0.000132681 ------------------------------------------------------------------- Cartesian Forces: Max 0.009554499 RMS 0.001987821 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 = 0.000000992 at pt 33 Maximum DWI gradient std dev = 0.008729793 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 = 0.30334 NET REACTION COORDINATE UP TO THIS POINT = 3.95975 # 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 -0.427148 -2.020749 0.622029 2 6 0 -0.714541 -1.282318 -0.664543 3 6 0 -1.456920 0.020583 -0.392745 4 6 0 -0.808240 0.821542 0.674549 5 6 0 0.413595 0.145824 1.243916 6 6 0 0.166380 -1.284822 1.575599 7 1 0 -0.673347 -3.069728 0.691521 8 1 0 -1.160273 -1.907478 -1.463052 9 1 0 0.885057 0.719713 2.060462 10 1 0 0.477301 -1.655172 2.545324 11 16 0 1.558841 0.102891 -0.269015 12 8 0 1.752718 1.493130 -0.649613 13 8 0 0.570264 -0.889408 -1.217343 14 6 0 -1.176871 2.059100 1.017622 15 1 0 -2.012531 2.576906 0.568253 16 1 0 -0.664245 2.651461 1.761238 17 6 0 -2.486707 0.418785 -1.140848 18 1 0 -2.989425 1.367445 -1.005154 19 1 0 -2.901666 -0.168647 -1.947871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511007 0.000000 3 C 2.501446 1.523992 0.000000 4 C 2.868206 2.495631 1.483724 0.000000 5 C 2.405749 2.637138 2.488608 1.507864 0.000000 6 C 1.342818 2.407128 2.865932 2.489688 1.489254 7 H 1.079722 2.243979 3.367438 3.893644 3.438947 8 H 2.213112 1.107754 2.225079 3.484367 3.744433 9 H 3.361712 3.740654 3.462927 2.190521 1.103800 10 H 2.156557 3.444235 3.896359 3.359543 2.222905 11 S 3.041046 2.691378 3.019420 2.647612 1.897997 12 O 4.326226 3.713583 3.540643 2.960227 2.682151 13 O 2.378666 1.452821 2.370131 2.899462 2.674705 14 C 4.166983 3.769417 2.494617 1.336090 2.498283 15 H 4.863615 4.254194 2.786934 2.131412 3.500395 16 H 4.814930 4.621856 3.491345 2.133127 2.776252 17 C 3.647032 2.502237 1.333674 2.505022 3.764753 18 H 4.548939 3.508897 2.130177 2.806596 4.258077 19 H 4.019689 2.769604 2.131083 3.498570 4.612737 6 7 8 9 10 6 C 0.000000 7 H 2.161625 0.000000 8 H 3.373589 2.496017 0.000000 9 H 2.183976 4.320010 4.847748 0.000000 10 H 1.083604 2.600297 4.337324 2.457933 0.000000 11 S 2.695792 3.996349 3.586208 2.502183 3.490132 12 O 3.896800 5.338923 4.550970 2.948816 4.663273 13 O 2.849561 3.153430 2.022769 3.665020 3.840925 14 C 3.646571 5.163792 4.678436 2.670772 4.343498 15 H 4.547014 5.804573 4.996223 3.751249 5.293255 16 H 4.027247 5.820341 5.605891 2.494298 4.523826 17 C 4.161759 4.337692 2.697173 4.659157 5.164737 18 H 4.863529 5.285019 3.778967 4.982888 5.810361 19 H 4.803498 4.510882 2.508193 5.585265 5.815150 11 12 13 14 15 11 S 0.000000 12 O 1.454375 0.000000 13 O 1.691529 2.719743 0.000000 14 C 3.600876 3.417965 4.091607 0.000000 15 H 4.424530 4.103031 4.677020 1.080917 0.000000 16 H 3.944521 3.604947 4.788915 1.080111 1.801845 17 C 4.150463 4.400938 3.326003 3.010864 2.793449 18 H 4.777836 4.757113 4.220165 2.802742 2.211951 19 H 4.773721 5.109820 3.620423 4.090468 3.828773 16 17 18 19 16 H 0.000000 17 C 4.090026 0.000000 18 H 3.835112 1.082171 0.000000 19 H 5.168805 1.080996 1.804438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3342560 1.1489997 0.9672356 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8388190174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000610 0.000034 0.000464 Rot= 1.000000 -0.000042 -0.000076 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301067719283E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=3.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.83D-07 Max=1.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=5.74D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=8.43D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000866145 0.001592233 -0.000532300 2 6 0.001215979 0.001098601 -0.001505466 3 6 0.000476855 0.000750739 -0.000989157 4 6 0.000600139 0.000787010 -0.000935974 5 6 0.000955324 0.000831952 -0.000809969 6 6 -0.000802536 0.001219870 -0.000270733 7 1 -0.000262687 0.000240074 0.000014759 8 1 0.000103870 0.000080894 -0.000119890 9 1 0.000024535 0.000089744 -0.000035689 10 1 -0.000239547 0.000153146 0.000011741 11 16 0.004166546 -0.003016881 0.005969888 12 8 -0.003952951 -0.002393615 -0.003111288 13 8 0.001333058 0.000828032 -0.001654147 14 6 -0.000681760 -0.000666173 0.001925781 15 1 -0.000123530 -0.000105319 0.000361691 16 1 -0.000040192 -0.000116051 0.000192837 17 6 -0.001515859 -0.001051868 0.001157156 18 1 -0.000238344 -0.000187758 0.000182768 19 1 -0.000152755 -0.000134629 0.000147991 ------------------------------------------------------------------- Cartesian Forces: Max 0.005969888 RMS 0.001480610 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 = 0.000000395 at pt 27 Maximum DWI gradient std dev = 0.008820426 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30356 NET REACTION COORDINATE UP TO THIS POINT = 4.26330 # 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 -0.431362 -2.012701 0.618698 2 6 0 -0.708078 -1.275995 -0.672219 3 6 0 -1.453831 0.024807 -0.397554 4 6 0 -0.805487 0.825156 0.670471 5 6 0 0.417165 0.149814 1.241054 6 6 0 0.161107 -1.279119 1.574528 7 1 0 -0.687846 -3.059040 0.690552 8 1 0 -1.152941 -1.901312 -1.471321 9 1 0 0.885460 0.724150 2.059649 10 1 0 0.462282 -1.648328 2.547631 11 16 0 1.566934 0.097054 -0.258469 12 8 0 1.738608 1.484263 -0.663187 13 8 0 0.576765 -0.886693 -1.222312 14 6 0 -1.181087 2.056286 1.027843 15 1 0 -2.021764 2.573296 0.587260 16 1 0 -0.668846 2.644409 1.775119 17 6 0 -2.495090 0.413553 -1.134549 18 1 0 -3.005639 1.357105 -0.993032 19 1 0 -2.911832 -0.176986 -1.938419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511878 0.000000 3 C 2.495927 1.524361 0.000000 4 C 2.862880 2.495424 1.483774 0.000000 5 C 2.404952 2.638128 2.490239 1.508817 0.000000 6 C 1.342674 2.409017 2.863102 2.485879 1.489503 7 H 1.079709 2.244282 3.358693 3.886028 3.438145 8 H 2.213880 1.107921 2.225634 3.484483 3.745575 9 H 3.361654 3.742065 3.463988 2.190735 1.104201 10 H 2.156885 3.446130 3.891656 3.353966 2.223172 11 S 3.035404 2.689262 3.024828 2.649800 1.890324 12 O 4.310540 3.688547 3.520261 2.947115 2.674528 13 O 2.381918 1.450855 2.373685 2.902356 2.677310 14 C 4.157661 3.770682 2.496608 1.335841 2.496899 15 H 4.854043 4.257828 2.790556 2.131255 3.499869 16 H 4.804413 4.621750 3.492710 2.132745 2.772661 17 C 3.635871 2.502346 1.333606 2.506446 3.767529 18 H 4.536537 3.509262 2.130192 2.809071 4.261956 19 H 4.007671 2.769046 2.130904 3.499612 4.614983 6 7 8 9 10 6 C 0.000000 7 H 2.161077 0.000000 8 H 3.375062 2.496065 0.000000 9 H 2.184747 4.319982 4.849318 0.000000 10 H 1.083491 2.600317 4.338770 2.458832 0.000000 11 S 2.688881 3.993194 3.586390 2.496263 3.484367 12 O 3.890008 5.325588 4.525069 2.952875 4.663849 13 O 2.854660 3.158699 2.020728 3.668975 3.847813 14 C 3.636657 5.150108 4.680726 2.666426 4.328346 15 H 4.536598 5.789059 5.001472 3.746895 5.275950 16 H 4.015362 5.805685 5.606898 2.486809 4.505976 17 C 4.154470 4.319262 2.696921 4.661276 5.153237 18 H 4.854927 5.263929 3.778695 4.985994 5.796154 19 H 4.795669 4.490415 2.507026 5.587130 5.802943 11 12 13 14 15 11 S 0.000000 12 O 1.455204 0.000000 13 O 1.696226 2.698876 0.000000 14 C 3.611760 3.422194 4.100532 0.000000 15 H 4.441372 4.109745 4.690248 1.080810 0.000000 16 H 3.952621 3.617611 4.796334 1.080139 1.801792 17 C 4.167461 4.392357 3.336861 3.016805 2.802347 18 H 4.799555 4.757398 4.233298 2.811010 2.223612 19 H 4.791312 5.100250 3.631363 4.096546 3.838662 16 17 18 19 16 H 0.000000 17 C 4.096102 0.000000 18 H 3.844530 1.082117 0.000000 19 H 5.175096 1.081026 1.804437 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3384739 1.1464412 0.9686968 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9258186543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000662 0.000002 0.000486 Rot= 1.000000 -0.000090 -0.000065 -0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.308159084663E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=6.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.74D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.82D-08 Max=4.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=8.23D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000632715 0.001161517 -0.000610962 2 6 0.001016919 0.001030554 -0.001164259 3 6 0.000391402 0.000772493 -0.000803265 4 6 0.000311637 0.000692352 -0.000488225 5 6 0.000382767 0.000544822 -0.000254048 6 6 -0.000958687 0.000789860 -0.000117262 7 1 -0.000160462 0.000152662 -0.000043829 8 1 0.000098049 0.000094584 -0.000111766 9 1 -0.000005633 0.000047097 0.000001037 10 1 -0.000213264 0.000084026 0.000007371 11 16 0.003300032 -0.001971209 0.003852374 12 8 -0.002674435 -0.002111749 -0.002969439 13 8 0.001609848 0.000432173 -0.000724485 14 6 -0.000735504 -0.000482811 0.001558322 15 1 -0.000092683 -0.000058840 0.000231297 16 1 -0.000089941 -0.000102955 0.000187896 17 6 -0.001227793 -0.000807720 0.001134534 18 1 -0.000193730 -0.000164295 0.000174858 19 1 -0.000125806 -0.000102563 0.000139848 ------------------------------------------------------------------- Cartesian Forces: Max 0.003852374 RMS 0.001110125 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000221 at pt 26 Maximum DWI gradient std dev = 0.009969389 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 = 0.30406 NET REACTION COORDINATE UP TO THIS POINT = 4.56736 # 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 -0.435592 -2.005410 0.614169 2 6 0 -0.701257 -1.268875 -0.679961 3 6 0 -1.450255 0.029883 -0.402188 4 6 0 -0.803562 0.829110 0.667806 5 6 0 0.418848 0.153215 1.239901 6 6 0 0.153913 -1.274345 1.573664 7 1 0 -0.699747 -3.049827 0.686015 8 1 0 -1.144788 -1.893029 -1.480925 9 1 0 0.884622 0.726928 2.060593 10 1 0 0.445078 -1.643452 2.549755 11 16 0 1.574811 0.092296 -0.249406 12 8 0 1.726929 1.474706 -0.679375 13 8 0 0.585767 -0.885478 -1.224764 14 6 0 -1.186750 2.053791 1.038430 15 1 0 -2.030582 2.570409 0.603619 16 1 0 -0.677489 2.637167 1.791447 17 6 0 -2.503791 0.408541 -1.126820 18 1 0 -3.022964 1.346235 -0.978163 19 1 0 -2.922369 -0.184869 -1.927643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512558 0.000000 3 C 2.490971 1.524772 0.000000 4 C 2.858807 2.495693 1.483868 0.000000 5 C 2.404427 2.638720 2.491027 1.509441 0.000000 6 C 1.342611 2.410430 2.859783 2.482310 1.489804 7 H 1.079698 2.244478 3.351426 3.880368 3.437662 8 H 2.214724 1.108075 2.225887 3.484755 3.746327 9 H 3.361663 3.742844 3.464508 2.190951 1.104368 10 H 2.157102 3.447529 3.886683 3.348790 2.223605 11 S 3.031146 2.686754 3.029565 2.653456 1.886264 12 O 4.296622 3.663785 3.501264 2.938550 2.672271 13 O 2.383085 1.449218 2.379055 2.907210 2.679798 14 C 4.149861 3.772092 2.498203 1.335679 2.496142 15 H 4.845846 4.260843 2.793332 2.131155 3.499627 16 H 4.795625 4.622293 3.493871 2.132495 2.770592 17 C 3.624313 2.502506 1.333570 2.507656 3.769400 18 H 4.523664 3.509708 2.130245 2.811117 4.264877 19 H 3.994901 2.768595 2.130786 3.500550 4.616423 6 7 8 9 10 6 C 0.000000 7 H 2.160785 0.000000 8 H 3.376375 2.496371 0.000000 9 H 2.185436 4.320135 4.850261 0.000000 10 H 1.083407 2.600393 4.340086 2.459914 0.000000 11 S 2.685189 3.990183 3.585299 2.493033 3.482013 12 O 3.886882 5.312668 4.497875 2.962445 4.668333 13 O 2.858132 3.160384 2.018811 3.671885 3.852443 14 C 3.627719 5.138899 4.682553 2.663825 4.314692 15 H 4.527156 5.776241 5.005221 3.744277 5.260510 16 H 4.004821 5.793477 5.607982 2.482266 4.489865 17 C 4.145855 4.301308 2.696202 4.662866 5.140399 18 H 4.844772 5.243299 3.777982 4.988669 5.780290 19 H 4.786399 4.469814 2.505426 5.588433 5.789150 11 12 13 14 15 11 S 0.000000 12 O 1.455703 0.000000 13 O 1.698697 2.677717 0.000000 14 C 3.623838 3.431577 4.111346 0.000000 15 H 4.457303 4.118923 4.704405 1.080744 0.000000 16 H 3.964127 3.638338 4.806493 1.080143 1.801736 17 C 4.183880 4.385875 3.351036 3.021548 2.809274 18 H 4.821098 4.761015 4.250211 2.817618 2.232814 19 H 4.808110 5.091987 3.645807 4.101410 3.846314 16 17 18 19 16 H 0.000000 17 C 4.101029 0.000000 18 H 3.852078 1.082086 0.000000 19 H 5.180251 1.081046 1.804414 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3423514 1.1432149 0.9695668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9748721970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000716 -0.000020 0.000493 Rot= 1.000000 -0.000126 -0.000054 -0.000066 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.313630912119E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.28D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.61D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.66D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.68D-07 Max=1.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.74D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.01D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000509274 0.000800347 -0.000584148 2 6 0.000804569 0.000844744 -0.000900603 3 6 0.000302000 0.000679553 -0.000608142 4 6 0.000146166 0.000581329 -0.000216246 5 6 0.000129623 0.000359536 -0.000074256 6 6 -0.000923112 0.000503776 -0.000113805 7 1 -0.000107736 0.000098028 -0.000060576 8 1 0.000081239 0.000090895 -0.000095884 9 1 -0.000012873 0.000020183 0.000013117 10 1 -0.000183975 0.000052101 -0.000004897 11 16 0.002369682 -0.001041247 0.002568260 12 8 -0.001611602 -0.001732417 -0.002606110 13 8 0.001551114 0.000036415 -0.000197418 14 6 -0.000711558 -0.000363344 0.001226419 15 1 -0.000078145 -0.000039577 0.000154339 16 1 -0.000105128 -0.000086227 0.000153437 17 6 -0.000905113 -0.000589703 0.001063592 18 1 -0.000141949 -0.000144690 0.000162788 19 1 -0.000093927 -0.000069704 0.000120133 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606110 RMS 0.000825480 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.012733638 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 = 0.30438 NET REACTION COORDINATE UP TO THIS POINT = 4.87175 # 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 -0.440315 -1.998949 0.608855 2 6 0 -0.694417 -1.261609 -0.687780 3 6 0 -1.446320 0.035267 -0.406470 4 6 0 -0.802294 0.833227 0.666224 5 6 0 0.419429 0.156270 1.239388 6 6 0 0.145507 -1.270272 1.572383 7 1 0 -0.710842 -3.041783 0.679559 8 1 0 -1.136514 -1.883488 -1.491480 9 1 0 0.883156 0.728340 2.062466 10 1 0 0.426567 -1.639668 2.551244 11 16 0 1.582084 0.088960 -0.241362 12 8 0 1.718274 1.464974 -0.697381 13 8 0 0.596437 -0.886203 -1.225148 14 6 0 -1.193737 2.051349 1.049273 15 1 0 -2.040037 2.567363 0.618632 16 1 0 -0.688988 2.630004 1.808907 17 6 0 -2.512348 0.403897 -1.117816 18 1 0 -3.040410 1.335205 -0.960653 19 1 0 -2.932813 -0.191702 -1.916032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513110 0.000000 3 C 2.486154 1.525248 0.000000 4 C 2.855790 2.496658 1.483975 0.000000 5 C 2.404517 2.639130 2.490885 1.509766 0.000000 6 C 1.342589 2.411200 2.855557 2.478742 1.490283 7 H 1.079670 2.244751 3.344939 3.876111 3.437799 8 H 2.215724 1.108205 2.225949 3.485388 3.746894 9 H 3.361943 3.743325 3.464455 2.191172 1.104429 10 H 2.157184 3.448306 3.880874 3.343443 2.224053 11 S 3.028585 2.684358 3.033377 2.657612 1.883857 12 O 4.285384 3.640800 3.484731 2.934585 2.674094 13 O 2.382567 1.447756 2.385832 2.913791 2.681794 14 C 4.143251 3.773906 2.499515 1.335581 2.495951 15 H 4.838431 4.263617 2.795504 2.131080 3.499668 16 H 4.788441 4.623648 3.494868 2.132363 2.769891 17 C 3.612255 2.502741 1.333536 2.508267 3.770019 18 H 4.510037 3.510212 2.130277 2.812094 4.266210 19 H 3.981675 2.768342 2.130716 3.501090 4.616847 6 7 8 9 10 6 C 0.000000 7 H 2.160722 0.000000 8 H 3.377406 2.497249 0.000000 9 H 2.186037 4.320542 4.850902 0.000000 10 H 1.083336 2.600544 4.341231 2.460658 0.000000 11 S 2.683456 3.988377 3.583869 2.490970 3.481670 12 O 3.886772 5.301643 4.471309 2.976039 4.675561 13 O 2.859551 3.159653 2.017084 3.673876 3.854569 14 C 3.619446 5.129315 4.684191 2.662780 4.301734 15 H 4.518152 5.764806 5.007894 3.743223 5.245783 16 H 3.995558 5.783171 5.609318 2.480374 4.475000 17 C 4.135724 4.283537 2.695307 4.663572 5.125952 18 H 4.832686 5.222567 3.777114 4.990181 5.762224 19 H 4.775815 4.449404 2.503812 5.588966 5.773958 11 12 13 14 15 11 S 0.000000 12 O 1.455993 0.000000 13 O 1.700082 2.658024 0.000000 14 C 3.636192 3.445932 4.123946 0.000000 15 H 4.472341 4.131835 4.719920 1.080715 0.000000 16 H 3.977220 3.665200 4.818871 1.080119 1.801669 17 C 4.199015 4.381873 3.367554 3.024749 2.814056 18 H 4.841276 4.767728 4.269809 2.821855 2.238995 19 H 4.823648 5.085499 3.662684 4.104716 3.851494 16 17 18 19 16 H 0.000000 17 C 4.104375 0.000000 18 H 3.856961 1.082074 0.000000 19 H 5.183815 1.081054 1.804376 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3460121 1.1395792 0.9698200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9918375118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000764 -0.000034 0.000501 Rot= 1.000000 -0.000152 -0.000050 -0.000071 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.317773760297E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=4.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.65D-07 Max=1.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=5.65D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=7.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000434168 0.000537342 -0.000479503 2 6 0.000587895 0.000621065 -0.000666520 3 6 0.000196614 0.000533848 -0.000448571 4 6 0.000047769 0.000459802 -0.000077464 5 6 0.000026360 0.000243418 -0.000032732 6 6 -0.000757054 0.000323757 -0.000136476 7 1 -0.000079376 0.000066355 -0.000053880 8 1 0.000063197 0.000076188 -0.000074487 9 1 -0.000013104 0.000006524 0.000013222 10 1 -0.000143067 0.000035728 -0.000016157 11 16 0.001614889 -0.000390342 0.001675080 12 8 -0.000837787 -0.001332735 -0.002066473 13 8 0.001283295 -0.000199763 0.000072707 14 6 -0.000625654 -0.000302925 0.000926667 15 1 -0.000065696 -0.000033500 0.000108059 16 1 -0.000097840 -0.000071626 0.000112039 17 6 -0.000610186 -0.000407072 0.000910659 18 1 -0.000089145 -0.000123266 0.000138197 19 1 -0.000066942 -0.000042798 0.000095634 ------------------------------------------------------------------- Cartesian Forces: Max 0.002066473 RMS 0.000596100 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 = 0.000000112 at pt 24 Maximum DWI gradient std dev = 0.017069989 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30462 NET REACTION COORDINATE UP TO THIS POINT = 5.17637 # 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 -0.445871 -1.993035 0.603267 2 6 0 -0.687845 -1.254527 -0.695554 3 6 0 -1.442276 0.040650 -0.410509 4 6 0 -0.801571 0.837311 0.665286 5 6 0 0.419456 0.159230 1.238875 6 6 0 0.136585 -1.266560 1.570496 7 1 0 -0.722470 -3.034316 0.672595 8 1 0 -1.128366 -1.873414 -1.502557 9 1 0 0.881398 0.728984 2.064584 10 1 0 0.407909 -1.636342 2.551884 11 16 0 1.588852 0.086926 -0.234196 12 8 0 1.712734 1.455346 -0.716331 13 8 0 0.608012 -0.888667 -1.223863 14 6 0 -1.202045 2.048536 1.060485 15 1 0 -2.050851 2.563457 0.633504 16 1 0 -0.702650 2.622588 1.827061 17 6 0 -2.520645 0.399648 -1.107970 18 1 0 -3.057324 1.324351 -0.941269 19 1 0 -2.943226 -0.197430 -1.903956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513566 0.000000 3 C 2.481217 1.525746 0.000000 4 C 2.853283 2.498121 1.484084 0.000000 5 C 2.405209 2.639477 2.490095 1.509869 0.000000 6 C 1.342591 2.411392 2.850610 2.475038 1.490927 7 H 1.079620 2.245146 3.338660 3.872442 3.438517 8 H 2.216890 1.108302 2.225927 3.486312 3.747378 9 H 3.362510 3.743688 3.464008 2.191382 1.104448 10 H 2.157145 3.448523 3.874436 3.337821 2.224455 11 S 3.027818 2.682479 3.036604 2.662005 1.882194 12 O 4.276944 3.620307 3.471164 2.934717 2.678678 13 O 2.380904 1.446447 2.393503 2.921440 2.683043 14 C 4.137045 3.776017 2.500628 1.335525 2.496110 15 H 4.830992 4.266284 2.797299 2.131030 3.499885 16 H 4.782006 4.625563 3.495736 2.132304 2.770058 17 C 3.599716 2.503106 1.333496 2.508227 3.769572 18 H 4.495589 3.510758 2.130252 2.811876 4.265973 19 H 3.968267 2.768471 2.130708 3.501197 4.616516 6 7 8 9 10 6 C 0.000000 7 H 2.160825 0.000000 8 H 3.378168 2.498746 0.000000 9 H 2.186565 4.321164 4.851404 0.000000 10 H 1.083272 2.600734 4.342215 2.460979 0.000000 11 S 2.682893 3.988312 3.582589 2.489401 3.482315 12 O 3.888778 5.293052 4.446419 2.992024 4.684264 13 O 2.858931 3.157617 2.015541 3.674972 3.854260 14 C 3.611357 5.120140 4.685756 2.662736 4.288886 15 H 4.509086 5.753363 5.009946 3.743175 5.231060 16 H 3.986931 5.773539 5.610849 2.480194 4.460627 17 C 4.124476 4.265672 2.694616 4.663417 5.110402 18 H 4.819007 5.201353 3.776457 4.990305 5.742443 19 H 4.764461 4.429254 2.502751 5.588855 5.758044 11 12 13 14 15 11 S 0.000000 12 O 1.456151 0.000000 13 O 1.700961 2.640530 0.000000 14 C 3.648729 3.464807 4.137840 0.000000 15 H 4.487042 4.149040 4.736721 1.080707 0.000000 16 H 3.991159 3.696671 4.832689 1.080078 1.801588 17 C 4.212985 4.380568 3.385511 3.026506 2.817003 18 H 4.859848 4.777155 4.290920 2.823743 2.242383 19 H 4.838252 5.081347 3.681253 4.106578 3.854547 16 17 18 19 16 H 0.000000 17 C 4.106212 0.000000 18 H 3.859217 1.082076 0.000000 19 H 5.185862 1.081050 1.804329 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3496492 1.1355566 0.9694812 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9822484231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000807 -0.000043 0.000514 Rot= 1.000000 -0.000170 -0.000049 -0.000074 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320737175684E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=6.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=4.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=3.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.64D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.56D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.62D-09 Max=7.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000347783 0.000350571 -0.000332423 2 6 0.000383044 0.000408098 -0.000440702 3 6 0.000079059 0.000382678 -0.000324209 4 6 -0.000012431 0.000344104 -0.000014920 5 6 -0.000001895 0.000163402 -0.000038038 6 6 -0.000526153 0.000211336 -0.000127140 7 1 -0.000058175 0.000046985 -0.000037564 8 1 0.000045969 0.000056185 -0.000049143 9 1 -0.000009751 0.000001847 0.000007074 10 1 -0.000096917 0.000026602 -0.000020977 11 16 0.001037380 -0.000028362 0.000974511 12 8 -0.000328369 -0.000950390 -0.001418498 13 8 0.000900603 -0.000260882 0.000172672 14 6 -0.000493337 -0.000275984 0.000650788 15 1 -0.000050927 -0.000031800 0.000075430 16 1 -0.000079007 -0.000060107 0.000071931 17 6 -0.000356244 -0.000260947 0.000681429 18 1 -0.000041891 -0.000099694 0.000100969 19 1 -0.000043176 -0.000023641 0.000068810 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418498 RMS 0.000398335 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 = 0.000000081 at pt 24 Maximum DWI gradient std dev = 0.024246145 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30478 NET REACTION COORDINATE UP TO THIS POINT = 5.48114 # 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 -0.452337 -1.987194 0.597970 2 6 0 -0.681776 -1.247715 -0.703035 3 6 0 -1.438412 0.045964 -0.414511 4 6 0 -0.801387 0.841246 0.664637 5 6 0 0.419390 0.162423 1.237852 6 6 0 0.127718 -1.262694 1.568146 7 1 0 -0.735318 -3.026756 0.666296 8 1 0 -1.120512 -1.863383 -1.513553 9 1 0 0.879772 0.729705 2.066140 10 1 0 0.390003 -1.632683 2.551843 11 16 0 1.595386 0.085762 -0.228032 12 8 0 1.710499 1.445879 -0.735380 13 8 0 0.619752 -0.892380 -1.221356 14 6 0 -1.212095 2.044766 1.072576 15 1 0 -2.064030 2.557844 0.649619 16 1 0 -0.718634 2.614213 1.846331 17 6 0 -2.528664 0.395748 -1.097968 18 1 0 -3.073401 1.313881 -0.921316 19 1 0 -2.953570 -0.202356 -1.891923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513964 0.000000 3 C 2.476124 1.526221 0.000000 4 C 2.850676 2.499719 1.484195 0.000000 5 C 2.406286 2.639716 2.489034 1.509858 0.000000 6 C 1.342612 2.411176 2.845396 2.471058 1.491686 7 H 1.079554 2.245645 3.332280 3.868567 3.439607 8 H 2.218179 1.108366 2.225884 3.487316 3.747722 9 H 3.363269 3.743922 3.463395 2.191563 1.104455 10 H 2.157043 3.448353 3.867843 3.331858 2.224824 11 S 3.028630 2.681278 3.039784 2.666858 1.880867 12 O 4.271028 3.602704 3.460977 2.938571 2.684747 13 O 2.378643 1.445301 2.401568 2.929516 2.683367 14 C 4.130277 3.778156 2.501571 1.335498 2.496452 15 H 4.822613 4.268792 2.798806 2.131010 3.500205 16 H 4.775172 4.627647 3.496483 2.132290 2.770671 17 C 3.586887 2.503586 1.333459 2.507734 3.768490 18 H 4.480547 3.511309 2.130178 2.810815 4.264675 19 H 3.954919 2.768986 2.130755 3.501000 4.615779 6 7 8 9 10 6 C 0.000000 7 H 2.161037 0.000000 8 H 3.378724 2.500710 0.000000 9 H 2.187061 4.321930 4.851747 0.000000 10 H 1.083210 2.600976 4.343077 2.461028 0.000000 11 S 2.683028 3.989959 3.581597 2.487969 3.483347 12 O 3.892017 5.286889 4.423958 3.008576 4.693303 13 O 2.856668 3.155156 2.014136 3.675106 3.851995 14 C 3.602774 5.110061 4.687225 2.663168 4.275345 15 H 4.499329 5.740515 5.011666 3.743608 5.215482 16 H 3.977953 5.763098 5.612415 2.480844 4.445554 17 C 4.112781 4.247618 2.694305 4.662676 5.094533 18 H 4.804511 5.179602 3.776179 4.989363 5.721909 19 H 4.752971 4.409349 2.502454 5.588338 5.742158 11 12 13 14 15 11 S 0.000000 12 O 1.456219 0.000000 13 O 1.701563 2.625521 0.000000 14 C 3.662134 3.488399 4.152664 0.000000 15 H 4.502531 4.171542 4.754712 1.080710 0.000000 16 H 4.006337 3.732415 4.847492 1.080033 1.801496 17 C 4.226189 4.382323 3.403972 3.027189 2.818617 18 H 4.877140 4.789332 4.312423 2.823873 2.243683 19 H 4.852272 5.080140 3.700598 4.107378 3.856090 16 17 18 19 16 H 0.000000 17 C 4.106908 0.000000 18 H 3.859491 1.082086 0.000000 19 H 5.186767 1.081037 1.804276 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3534832 1.1309552 0.9685933 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9487730209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000854 -0.000051 0.000539 Rot= 1.000000 -0.000181 -0.000050 -0.000081 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322598050258E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=4.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.47D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=7.09D-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 -0.000218743 0.000206200 -0.000174033 2 6 0.000199936 0.000216510 -0.000223608 3 6 -0.000032622 0.000241283 -0.000214560 4 6 -0.000053819 0.000254157 0.000019424 5 6 0.000000746 0.000103530 -0.000046740 6 6 -0.000277707 0.000136015 -0.000079562 7 1 -0.000034557 0.000033078 -0.000019537 8 1 0.000028591 0.000033750 -0.000022306 9 1 -0.000004439 0.000002429 -0.000000506 10 1 -0.000051842 0.000021016 -0.000019644 11 16 0.000563326 0.000106482 0.000406242 12 8 -0.000026526 -0.000594820 -0.000739255 13 8 0.000467492 -0.000192993 0.000147283 14 6 -0.000322547 -0.000257886 0.000386076 15 1 -0.000031509 -0.000031140 0.000048084 16 1 -0.000054371 -0.000050527 0.000032992 17 6 -0.000129767 -0.000142356 0.000403636 18 1 -0.000001998 -0.000074173 0.000055578 19 1 -0.000019643 -0.000010556 0.000040436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739255 RMS 0.000220352 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.040101232 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30468 NET REACTION COORDINATE UP TO THIS POINT = 5.78582 # 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 -0.458975 -1.980736 0.594194 2 6 0 -0.676810 -1.241430 -0.709328 3 6 0 -1.435208 0.051176 -0.418548 4 6 0 -0.802296 0.844905 0.664305 5 6 0 0.419744 0.166789 1.235597 6 6 0 0.120076 -1.257489 1.565946 7 1 0 -0.748506 -3.018406 0.662694 8 1 0 -1.113928 -1.854646 -1.522628 9 1 0 0.879190 0.732475 2.065516 10 1 0 0.374722 -1.626858 2.551801 11 16 0 1.601740 0.084559 -0.223667 12 8 0 1.713504 1.436357 -0.753360 13 8 0 0.629980 -0.896511 -1.218644 14 6 0 -1.226015 2.038691 1.087322 15 1 0 -2.082930 2.548247 0.670162 16 1 0 -0.739249 2.603388 1.868706 17 6 0 -2.535548 0.392682 -1.089824 18 1 0 -3.087203 1.304944 -0.904473 19 1 0 -2.962321 -0.206311 -1.882087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514330 0.000000 3 C 2.471304 1.526614 0.000000 4 C 2.847285 2.501081 1.484302 0.000000 5 C 2.407366 2.639744 2.488053 1.509833 0.000000 6 C 1.342642 2.410842 2.840727 2.466533 1.492482 7 H 1.079481 2.246159 3.326106 3.863685 3.440712 8 H 2.219413 1.108406 2.225842 3.488175 3.747821 9 H 3.364073 3.743955 3.462828 2.191672 1.104471 10 H 2.156967 3.448078 3.861945 3.325300 2.225217 11 S 3.029998 2.680654 3.043377 2.673201 1.879715 12 O 4.267563 3.589719 3.456185 2.947684 2.691016 13 O 2.376499 1.444324 2.408996 2.937590 2.682928 14 C 4.121568 3.780049 2.502323 1.335518 2.496903 15 H 4.811933 4.271044 2.800035 2.131065 3.500634 16 H 4.766249 4.629555 3.497095 2.132328 2.771481 17 C 3.575078 2.503997 1.333411 2.507117 3.767275 18 H 4.466462 3.511708 2.130058 2.809538 4.263095 19 H 3.943006 2.769548 2.130803 3.500697 4.614924 6 7 8 9 10 6 C 0.000000 7 H 2.161279 0.000000 8 H 3.379149 2.502699 0.000000 9 H 2.187643 4.322778 4.851855 0.000000 10 H 1.083138 2.601302 4.343839 2.461181 0.000000 11 S 2.683121 3.992203 3.580876 2.486409 3.483927 12 O 3.895510 5.283144 4.406455 3.022845 4.701034 13 O 2.853812 3.153108 2.012870 3.674426 3.849002 14 C 3.592471 5.097309 4.688548 2.663636 4.259496 15 H 4.487683 5.724367 5.013259 3.744089 5.197319 16 H 3.966923 5.749706 5.613876 2.481612 4.427475 17 C 4.102257 4.230882 2.694217 4.661766 5.080319 18 H 4.791208 5.159154 3.776101 4.988069 5.703176 19 H 4.742898 4.391443 2.502555 5.587674 5.728279 11 12 13 14 15 11 S 0.000000 12 O 1.456167 0.000000 13 O 1.701997 2.613960 0.000000 14 C 3.678793 3.520183 4.168645 0.000000 15 H 4.521668 4.204239 4.774288 1.080728 0.000000 16 H 4.025265 3.775340 4.863724 1.079993 1.801395 17 C 4.238197 4.388269 3.420406 3.027241 2.819375 18 H 4.892752 4.804882 4.331576 2.823057 2.243623 19 H 4.864732 5.082885 3.717682 4.107576 3.856799 16 17 18 19 16 H 0.000000 17 C 4.106922 0.000000 18 H 3.858674 1.082082 0.000000 19 H 5.186994 1.081022 1.804222 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576467 1.1251233 0.9672238 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8820121592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000900 -0.000048 0.000589 Rot= 1.000000 -0.000182 -0.000045 -0.000106 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323432760361E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.12D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=4.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.49D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.35D-09 Max=6.94D-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 -0.000050895 0.000072455 -0.000034223 2 6 0.000048342 0.000049982 -0.000032485 3 6 -0.000091819 0.000108670 -0.000089832 4 6 -0.000095804 0.000227543 0.000067355 5 6 0.000000925 0.000053160 -0.000030987 6 6 -0.000048327 0.000064383 -0.000012482 7 1 -0.000006472 0.000018962 -0.000004764 8 1 0.000009772 0.000010379 0.000000190 9 1 0.000000430 0.000004381 -0.000004242 10 1 -0.000011917 0.000014166 -0.000013232 11 16 0.000143467 0.000099380 0.000003587 12 8 0.000087334 -0.000263968 -0.000144127 13 8 0.000064063 -0.000057926 0.000045040 14 6 -0.000101545 -0.000251671 0.000106525 15 1 0.000000295 -0.000034379 0.000021438 16 1 -0.000025842 -0.000043744 -0.000007814 17 6 0.000052534 -0.000031310 0.000109300 18 1 0.000023703 -0.000040231 0.000009974 19 1 0.000001756 -0.000000231 0.000010778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263968 RMS 0.000080100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000067 at pt 15 Maximum DWI gradient std dev = 0.104801959 at pt 149 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30101 NET REACTION COORDINATE UP TO THIS POINT = 6.08683 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001267 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 -0.445023 -2.054382 0.591151 2 6 0 -0.974981 -1.399655 -0.505849 3 6 0 -1.468820 -0.004193 -0.371921 4 6 0 -0.824703 0.801853 0.698953 5 6 0 0.209786 0.097753 1.488359 6 6 0 0.171274 -1.276112 1.605088 7 1 0 -0.362323 -3.136014 0.614344 8 1 0 -1.259566 -1.943935 -1.407796 9 1 0 0.767532 0.703550 2.203417 10 1 0 0.712237 -1.783405 2.404677 11 16 0 1.575631 0.126574 -0.427868 12 8 0 1.836912 1.514458 -0.615401 13 8 0 0.765940 -0.805856 -1.205532 14 6 0 -1.164643 2.070300 0.973378 15 1 0 -1.925994 2.615703 0.435980 16 1 0 -0.696272 2.654974 1.751463 17 6 0 -2.452754 0.448206 -1.161846 18 1 0 -2.867852 1.443842 -1.086756 19 1 0 -2.911140 -0.144023 -1.940872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383088 0.000000 3 C 2.485748 1.486313 0.000000 4 C 2.883377 2.514114 1.487066 0.000000 5 C 2.421868 2.760936 2.507739 1.479557 0.000000 6 C 1.419012 2.405247 2.866400 2.476084 1.379352 7 H 1.085037 2.155256 3.464875 3.965823 3.398303 8 H 2.161358 1.091210 2.208943 3.488102 3.836041 9 H 3.416999 3.847069 3.483466 2.192781 1.090586 10 H 2.168307 3.386020 3.953746 3.457636 2.151942 11 S 3.142931 2.973395 3.047772 2.736300 2.353358 12 O 4.404499 4.051024 3.646017 3.052790 3.013370 13 O 2.500664 1.967984 2.516292 2.956677 2.895319 14 C 4.204397 3.776859 2.491159 1.341575 2.458699 15 H 4.901739 4.232560 2.779490 2.138234 3.465419 16 H 4.856695 4.648994 3.489521 2.135024 2.725719 17 C 3.656082 2.455348 1.340437 2.497636 3.773000 18 H 4.574172 3.464951 2.136606 2.788434 4.232616 19 H 4.017754 2.717465 2.135755 3.495222 4.643088 6 7 8 9 10 6 C 0.000000 7 H 2.173829 0.000000 8 H 3.401582 2.512996 0.000000 9 H 2.152344 4.306272 4.915198 0.000000 10 H 1.090565 2.487875 4.295199 2.495698 0.000000 11 S 2.841242 3.935270 3.644943 2.812399 3.523746 12 O 3.936013 5.289215 4.709198 3.121999 4.611037 13 O 2.911074 3.164580 2.332126 3.728169 3.740601 14 C 3.658169 5.279993 4.668307 2.667265 4.519108 15 H 4.572916 5.963147 4.963259 3.746364 5.494377 16 H 4.028336 5.911015 5.607868 2.480935 4.702105 17 C 4.185058 4.513468 2.684499 4.664808 5.264727 18 H 4.886764 5.490583 3.763866 4.958759 5.951662 19 H 4.832880 4.688028 2.500310 5.605902 5.890691 11 12 13 14 15 11 S 0.000000 12 O 1.424660 0.000000 13 O 1.459379 2.622802 0.000000 14 C 3.640147 3.441295 4.092319 0.000000 15 H 4.382166 4.059262 4.652756 1.079776 0.000000 16 H 4.037801 3.649636 4.781133 1.080107 1.801181 17 C 4.107318 4.453844 3.454645 2.974827 2.743823 18 H 4.681226 4.728845 4.275477 2.745455 2.139879 19 H 4.742733 5.201099 3.807843 4.055408 3.773066 16 17 18 19 16 H 0.000000 17 C 4.054925 0.000000 18 H 3.773340 1.081312 0.000000 19 H 5.135500 1.080618 1.803525 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2931999 1.0959297 0.9334163 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2276642132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= 0.010005 -0.000678 -0.005716 Rot= 1.000000 0.000139 0.000188 -0.000392 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.918077933176E-02 A.U. after 19 cycles NFock= 18 Conv=0.47D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=4.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.73D-05 Max=9.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=2.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.15D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.36D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.96D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.53D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.41D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000352665 -0.000398400 0.000076277 2 6 -0.004097844 -0.001274330 0.001754997 3 6 -0.000415344 -0.000420117 0.000260146 4 6 -0.000183935 -0.000196318 0.000160327 5 6 -0.002201971 0.000049749 0.002508203 6 6 0.000111751 -0.000095061 0.000398521 7 1 0.000180653 0.000068088 -0.000055844 8 1 -0.000363858 -0.000106117 0.000147917 9 1 -0.000140257 0.000003569 0.000144222 10 1 0.000109887 -0.000005534 -0.000161432 11 16 0.002269171 0.001036228 -0.002689990 12 8 0.000616986 0.000230168 0.000117800 13 8 0.003993368 0.000904133 -0.002300697 14 6 0.000128644 -0.000055905 -0.000194513 15 1 0.000054989 0.000015233 -0.000063790 16 1 -0.000014403 -0.000008228 0.000004783 17 6 0.000221427 0.000199514 -0.000054476 18 1 0.000114810 0.000046614 -0.000090356 19 1 -0.000031407 0.000006714 0.000037905 ------------------------------------------------------------------- Cartesian Forces: Max 0.004097844 RMS 0.001108612 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 = 0.000009581 at pt 14 Maximum DWI gradient std dev = 0.046638907 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 = 0.30499 NET REACTION COORDINATE UP TO THIS POINT = 0.30499 # 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 -0.448291 -2.055849 0.589053 2 6 0 -0.998538 -1.408711 -0.493256 3 6 0 -1.471101 -0.006467 -0.369950 4 6 0 -0.826198 0.800522 0.699949 5 6 0 0.196521 0.095492 1.503426 6 6 0 0.172249 -1.273872 1.607747 7 1 0 -0.349425 -3.136532 0.610943 8 1 0 -1.281225 -1.949764 -1.397300 9 1 0 0.758543 0.703917 2.212983 10 1 0 0.722669 -1.786303 2.397386 11 16 0 1.580236 0.128154 -0.434452 12 8 0 1.839776 1.515776 -0.614905 13 8 0 0.784679 -0.800583 -1.214835 14 6 0 -1.163975 2.070232 0.972075 15 1 0 -1.922146 2.616965 0.431235 16 1 0 -0.697117 2.654669 1.751348 17 6 0 -2.451698 0.449666 -1.162468 18 1 0 -2.860130 1.448216 -1.092936 19 1 0 -2.913312 -0.143322 -1.939008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375846 0.000000 3 C 2.483102 1.484860 0.000000 4 C 2.883396 2.516774 1.487218 0.000000 5 C 2.424898 2.770836 2.510159 1.479391 0.000000 6 C 1.426288 2.408971 2.866741 2.474693 1.373546 7 H 1.085417 2.150807 3.466644 3.966817 3.397140 8 H 2.156532 1.090846 2.206333 3.488493 3.844609 9 H 3.421975 3.856717 3.485327 2.193173 1.090652 10 H 2.171145 3.385401 3.954567 3.460050 2.148755 11 S 3.151564 3.002580 3.054987 2.744061 2.381409 12 O 4.409226 4.077187 3.652278 3.057425 3.033945 13 O 2.519904 2.017513 2.536335 2.970667 2.921955 14 C 4.205170 3.778573 2.491593 1.341756 2.456193 15 H 4.902279 4.232470 2.779879 2.138404 3.463549 16 H 4.858171 4.651898 3.490072 2.135406 2.722029 17 C 3.655006 2.452159 1.340787 2.496787 3.774320 18 H 4.574333 3.462250 2.137337 2.787619 4.232502 19 H 4.015617 2.712521 2.135566 3.494422 4.645261 6 7 8 9 10 6 C 0.000000 7 H 2.176066 0.000000 8 H 3.405837 2.511914 0.000000 9 H 2.149814 4.306179 4.923091 0.000000 10 H 1.090448 2.482716 4.294409 2.497297 0.000000 11 S 2.849330 3.933779 3.665076 2.831183 3.524184 12 O 3.937381 5.285762 4.728928 3.134507 4.607120 13 O 2.926780 3.174321 2.371048 3.743547 3.744813 14 C 3.656858 5.282452 4.667768 2.665097 4.523694 15 H 4.572667 5.967283 4.960779 3.744392 5.499961 16 H 4.026146 5.912649 5.608562 2.477395 4.706951 17 C 4.186857 4.519442 2.680004 4.665186 5.267706 18 H 4.888637 5.497887 3.759235 4.957608 5.956585 19 H 4.835112 4.694154 2.494071 5.607082 5.892713 11 12 13 14 15 11 S 0.000000 12 O 1.423173 0.000000 13 O 1.450676 2.615084 0.000000 14 C 3.644267 3.442157 4.101391 0.000000 15 H 4.382952 4.056979 4.660051 1.079930 0.000000 16 H 4.043184 3.651309 4.788812 1.080180 1.801338 17 C 4.109729 4.455689 3.469870 2.973338 2.741805 18 H 4.678997 4.724636 4.284459 2.743741 2.137494 19 H 4.746511 5.205545 3.825122 4.053937 3.770894 16 17 18 19 16 H 0.000000 17 C 4.053506 0.000000 18 H 3.771485 1.081089 0.000000 19 H 5.134102 1.080619 1.803236 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2901153 1.0894560 0.9297529 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8301530478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= 0.000014 -0.000031 -0.000005 Rot= 1.000000 0.000009 -0.000028 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) = 0.828464769199E-02 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.95D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.20D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.98D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.59D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.08D-07 Max=5.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.34D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.38D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.08D-09 Max=4.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000618036 -0.000482849 -0.000073834 2 6 -0.006236602 -0.002118369 0.003072293 3 6 -0.000785294 -0.000662015 0.000565571 4 6 -0.000453952 -0.000385115 0.000371731 5 6 -0.003540255 -0.000281651 0.003932148 6 6 0.000164843 0.000111689 0.000587852 7 1 0.000263103 0.000050866 -0.000076261 8 1 -0.000582183 -0.000175106 0.000250657 9 1 -0.000243583 0.000004054 0.000248955 10 1 0.000192921 -0.000033001 -0.000194521 11 16 0.003592410 0.001437583 -0.004561931 12 8 0.001046460 0.000498895 0.000222347 13 8 0.006450384 0.001539742 -0.003590950 14 6 0.000189719 -0.000033167 -0.000380121 15 1 0.000101070 0.000028652 -0.000113264 16 1 -0.000022064 -0.000009574 -0.000003308 17 6 0.000336444 0.000401622 -0.000155855 18 1 0.000196159 0.000087060 -0.000150960 19 1 -0.000051544 0.000020684 0.000049451 ------------------------------------------------------------------- Cartesian Forces: Max 0.006450384 RMS 0.001772628 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 = 0.000005558 at pt 14 Maximum DWI gradient std dev = 0.025867964 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 = 0.30499 NET REACTION COORDINATE UP TO THIS POINT = 0.60999 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.451152 -2.057407 0.587715 2 6 0 -1.021523 -1.417190 -0.480851 3 6 0 -1.474151 -0.008919 -0.367440 4 6 0 -0.828320 0.798937 0.701494 5 6 0 0.183082 0.093363 1.518218 6 6 0 0.173102 -1.272342 1.610260 7 1 0 -0.337870 -3.137069 0.607918 8 1 0 -1.306004 -1.956622 -1.385042 9 1 0 0.747448 0.703904 2.224180 10 1 0 0.732317 -1.788922 2.390820 11 16 0 1.585293 0.129991 -0.441129 12 8 0 1.842879 1.517499 -0.614239 13 8 0 0.803086 -0.796087 -1.224891 14 6 0 -1.163290 2.070242 0.970515 15 1 0 -1.917605 2.618553 0.425651 16 1 0 -0.697966 2.654470 1.750949 17 6 0 -2.450542 0.451365 -1.163253 18 1 0 -2.851396 1.453182 -1.099864 19 1 0 -2.915619 -0.142242 -1.937253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370049 0.000000 3 C 2.480958 1.483563 0.000000 4 C 2.883384 2.519223 1.487397 0.000000 5 C 2.427736 2.780130 2.512487 1.479124 0.000000 6 C 1.432347 2.412645 2.867225 2.473641 1.368840 7 H 1.085777 2.147274 3.468110 3.967549 3.396430 8 H 2.152371 1.090632 2.203937 3.489258 3.853407 9 H 3.426295 3.865940 3.487136 2.193319 1.090711 10 H 2.173447 3.385356 3.955365 3.462142 2.146180 11 S 3.160749 3.031639 3.063482 2.752926 2.409684 12 O 4.414434 4.103047 3.659720 3.063134 3.054581 13 O 2.539602 2.066050 2.557472 2.986058 2.949606 14 C 4.206086 3.780045 2.491920 1.341936 2.453721 15 H 4.903199 4.232249 2.780154 2.138606 3.461672 16 H 4.859611 4.654464 3.490513 2.135732 2.718396 17 C 3.654776 2.449339 1.341088 2.495935 3.775504 18 H 4.575296 3.459862 2.137987 2.786712 4.232201 19 H 4.014589 2.708173 2.135397 3.493655 4.647338 6 7 8 9 10 6 C 0.000000 7 H 2.177840 0.000000 8 H 3.409960 2.510504 0.000000 9 H 2.147632 4.306193 4.931689 0.000000 10 H 1.090344 2.478214 4.294184 2.498435 0.000000 11 S 2.858150 3.933541 3.688431 2.852233 3.525582 12 O 3.939514 5.283403 4.751749 3.149370 4.603927 13 O 2.943090 3.184520 2.412624 3.761537 3.750212 14 C 3.656239 5.284778 4.667403 2.662607 4.528105 15 H 4.573120 5.971263 4.958316 3.742071 5.505435 16 H 4.024725 5.914230 5.609486 2.473435 4.711569 17 C 4.188919 4.525184 2.675362 4.665364 5.270760 18 H 4.890894 5.504975 3.754508 4.956043 5.961469 19 H 4.837580 4.700179 2.487524 5.608169 5.895016 11 12 13 14 15 11 S 0.000000 12 O 1.421793 0.000000 13 O 1.443520 2.608974 0.000000 14 C 3.648564 3.442967 4.111238 0.000000 15 H 4.383440 4.054003 4.667571 1.080053 0.000000 16 H 4.048639 3.652769 4.797408 1.080244 1.801450 17 C 4.112506 4.457749 3.485116 2.971657 2.739588 18 H 4.676427 4.719766 4.293027 2.741703 2.134772 19 H 4.750864 5.210414 3.842362 4.052266 3.768467 16 17 18 19 16 H 0.000000 17 C 4.051884 0.000000 18 H 3.769282 1.080898 0.000000 19 H 5.132487 1.080621 1.802977 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2867803 1.0827006 0.9258157 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4085248739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000047 -0.000031 0.000023 Rot= 1.000000 0.000018 -0.000020 0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.708488665566E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.43D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.71D-05 Max=9.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.06D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.16D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.28D-08 Max=1.98D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=3.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000676992 -0.000561957 0.000027283 2 6 -0.007163570 -0.002409768 0.003706351 3 6 -0.001185253 -0.000827290 0.000878826 4 6 -0.000784877 -0.000548989 0.000631949 5 6 -0.004264093 -0.000445250 0.004576810 6 6 0.000176165 0.000042038 0.000679911 7 1 0.000276003 0.000037340 -0.000078447 8 1 -0.000749790 -0.000221052 0.000348851 9 1 -0.000343648 -0.000005223 0.000336890 10 1 0.000219461 -0.000042618 -0.000192872 11 16 0.004593433 0.001862074 -0.005559085 12 8 0.001379873 0.000811821 0.000327483 13 8 0.007565474 0.001534530 -0.004556042 14 6 0.000224586 0.000002267 -0.000550952 15 1 0.000141087 0.000043164 -0.000159030 16 1 -0.000024688 -0.000006154 -0.000015484 17 6 0.000419191 0.000576401 -0.000254336 18 1 0.000261308 0.000120885 -0.000199230 19 1 -0.000063670 0.000037780 0.000051125 ------------------------------------------------------------------- Cartesian Forces: Max 0.007565474 RMS 0.002120770 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 = 0.000003928 at pt 33 Maximum DWI gradient std dev = 0.014434485 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 = 0.30502 NET REACTION COORDINATE UP TO THIS POINT = 0.91501 # 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 -0.453640 -2.059066 0.587147 2 6 0 -1.043691 -1.425033 -0.468593 3 6 0 -1.478082 -0.011545 -0.364288 4 6 0 -0.831227 0.797058 0.703695 5 6 0 0.169509 0.091238 1.532613 6 6 0 0.173833 -1.271541 1.612662 7 1 0 -0.327835 -3.137700 0.605337 8 1 0 -1.333572 -1.964340 -1.371007 9 1 0 0.734159 0.703427 2.236985 10 1 0 0.741122 -1.791290 2.385112 11 16 0 1.590774 0.132104 -0.447929 12 8 0 1.846308 1.519688 -0.613402 13 8 0 0.821109 -0.792446 -1.235690 14 6 0 -1.162585 2.070358 0.968637 15 1 0 -1.912303 2.620495 0.419094 16 1 0 -0.698727 2.654486 1.750093 17 6 0 -2.449269 0.453349 -1.164235 18 1 0 -2.841584 1.458782 -1.107558 19 1 0 -2.917939 -0.140645 -1.935769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365557 0.000000 3 C 2.479325 1.482405 0.000000 4 C 2.883331 2.521327 1.487564 0.000000 5 C 2.430232 2.788505 2.514628 1.478770 0.000000 6 C 1.437219 2.416102 2.867882 2.472948 1.365135 7 H 1.086098 2.144529 3.469306 3.968047 3.396061 8 H 2.148865 1.090520 2.201766 3.490281 3.862080 9 H 3.429898 3.874435 3.488813 2.193212 1.090755 10 H 2.175278 3.385754 3.956205 3.463956 2.144157 11 S 3.170526 3.060312 3.073355 2.763058 2.438075 12 O 4.420244 4.128492 3.668556 3.070200 3.075306 13 O 2.559696 2.113311 2.579812 3.002990 2.978083 14 C 4.207170 3.781207 2.492097 1.342119 2.451420 15 H 4.904512 4.231876 2.780265 2.138842 3.459915 16 H 4.861078 4.656613 3.490805 2.136011 2.715027 17 C 3.655421 2.447016 1.341360 2.495067 3.776521 18 H 4.577068 3.457902 2.138562 2.785687 4.231709 19 H 4.014749 2.704637 2.135277 3.492911 4.649278 6 7 8 9 10 6 C 0.000000 7 H 2.179202 0.000000 8 H 3.413872 2.508828 0.000000 9 H 2.145750 4.306316 4.940658 0.000000 10 H 1.090244 2.474486 4.294500 2.499121 0.000000 11 S 2.867748 3.934723 3.714694 2.875581 3.528098 12 O 3.942524 5.282374 4.777453 3.166681 4.601641 13 O 2.960001 3.195257 2.456480 3.782151 3.756899 14 C 3.656374 5.287027 4.667114 2.659858 4.532419 15 H 4.574333 5.975118 4.955816 3.739471 5.510875 16 H 4.024169 5.915863 5.610512 2.469182 4.716072 17 C 4.191309 4.530728 2.670722 4.665303 5.273979 18 H 4.893568 5.511859 3.749836 4.954036 5.966363 19 H 4.840387 4.706187 2.480935 5.609114 5.897742 11 12 13 14 15 11 S 0.000000 12 O 1.420587 0.000000 13 O 1.437966 2.604657 0.000000 14 C 3.653008 3.443765 4.121861 0.000000 15 H 4.383534 4.050307 4.675256 1.080151 0.000000 16 H 4.054075 3.653913 4.806884 1.080298 1.801521 17 C 4.115610 4.460099 3.500354 2.969750 2.737113 18 H 4.673434 4.714259 4.301135 2.739279 2.131621 19 H 4.755687 5.215689 3.859460 4.050355 3.765712 16 17 18 19 16 H 0.000000 17 C 4.050025 0.000000 18 H 3.766658 1.080749 0.000000 19 H 5.130618 1.080623 1.802757 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2831929 1.0756841 0.9215998 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9628195727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000105 -0.000029 0.000048 Rot= 1.000000 0.000029 -0.000011 0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.574398268441E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.31D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.04D-07 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.17D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=3.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000655895 -0.000594340 0.000161535 2 6 -0.007276960 -0.002408603 0.003957013 3 6 -0.001537653 -0.000916662 0.001147101 4 6 -0.001106531 -0.000673019 0.000885077 5 6 -0.004549810 -0.000576008 0.004711586 6 6 0.000162928 -0.000072757 0.000701166 7 1 0.000251039 0.000023808 -0.000070069 8 1 -0.000846961 -0.000243857 0.000425469 9 1 -0.000418168 -0.000019013 0.000395092 10 1 0.000215554 -0.000043723 -0.000171772 11 16 0.005154569 0.002132771 -0.006060983 12 8 0.001603267 0.001057054 0.000422739 13 8 0.007893235 0.001335494 -0.005061872 14 6 0.000242291 0.000040965 -0.000692313 15 1 0.000170547 0.000052793 -0.000193465 16 1 -0.000021720 0.000001286 -0.000031663 17 6 0.000479214 0.000707882 -0.000338712 18 1 0.000305623 0.000139761 -0.000228683 19 1 -0.000064571 0.000056167 0.000042755 ------------------------------------------------------------------- Cartesian Forces: Max 0.007893235 RMS 0.002257365 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 = 0.000002587 at pt 45 Maximum DWI gradient std dev = 0.009833401 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 = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.22005 # 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 -0.455837 -2.060795 0.587210 2 6 0 -1.064933 -1.432279 -0.456426 3 6 0 -1.482862 -0.014312 -0.360504 4 6 0 -0.834935 0.794903 0.706554 5 6 0 0.155880 0.089012 1.546542 6 6 0 0.174449 -1.271334 1.614965 7 1 0 -0.319279 -3.138441 0.603200 8 1 0 -1.363187 -1.972653 -1.355419 9 1 0 0.719018 0.702475 2.251071 10 1 0 0.749115 -1.793436 2.380211 11 16 0 1.596576 0.134437 -0.454900 12 8 0 1.850042 1.522259 -0.612383 13 8 0 0.838786 -0.789496 -1.246996 14 6 0 -1.161853 2.070581 0.966448 15 1 0 -1.906349 2.622699 0.411660 16 1 0 -0.699283 2.654796 1.748662 17 6 0 -2.447865 0.455585 -1.165413 18 1 0 -2.830871 1.464853 -1.115828 19 1 0 -2.920064 -0.138487 -1.934728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362060 0.000000 3 C 2.478112 1.481383 0.000000 4 C 2.883223 2.523046 1.487700 0.000000 5 C 2.432322 2.795817 2.516541 1.478369 0.000000 6 C 1.441107 2.419221 2.868669 2.472530 1.362193 7 H 1.086381 2.142381 3.470279 3.968347 3.395898 8 H 2.145894 1.090480 2.199835 3.491439 3.870324 9 H 3.432838 3.882035 3.490327 2.192908 1.090790 10 H 2.176750 3.386401 3.957085 3.465522 2.142556 11 S 3.180792 3.088402 3.084473 2.774425 2.466462 12 O 4.426554 4.153396 3.678687 3.078594 3.096020 13 O 2.580032 2.159240 2.603234 3.021261 3.006991 14 C 4.208390 3.782061 2.492112 1.342302 2.449396 15 H 4.906111 4.231360 2.780181 2.139096 3.458369 16 H 4.862616 4.658357 3.490948 2.136257 2.712084 17 C 3.656780 2.445239 1.341608 2.494181 3.777375 18 H 4.579446 3.456403 2.139058 2.784541 4.231055 19 H 4.015951 2.701997 2.135217 3.492184 4.651068 6 7 8 9 10 6 C 0.000000 7 H 2.180257 0.000000 8 H 3.417507 2.506989 0.000000 9 H 2.144087 4.306527 4.949612 0.000000 10 H 1.090153 2.471491 4.295214 2.499431 0.000000 11 S 2.878016 3.937233 3.743122 2.900871 3.531676 12 O 3.946246 5.282587 4.805346 3.186006 4.600163 13 O 2.977303 3.206538 2.502060 3.804839 3.764647 14 C 3.657140 5.289214 4.666834 2.657000 4.536646 15 H 4.576152 5.978814 4.953267 3.736743 5.516243 16 H 4.024398 5.917607 5.611539 2.464863 4.720538 17 C 4.193958 4.536066 2.666265 4.665026 5.277332 18 H 4.896519 5.518466 3.745390 4.951660 5.971184 19 H 4.843519 4.712206 2.474597 5.609907 5.900884 11 12 13 14 15 11 S 0.000000 12 O 1.419541 0.000000 13 O 1.433637 2.601842 0.000000 14 C 3.657569 3.444543 4.133029 0.000000 15 H 4.383248 4.045998 4.682946 1.080231 0.000000 16 H 4.059417 3.654618 4.816926 1.080342 1.801558 17 C 4.118916 4.462694 3.515531 2.967637 2.734371 18 H 4.670023 4.708258 4.308790 2.736493 2.128043 19 H 4.760716 5.221167 3.876305 4.048223 3.762620 16 17 18 19 16 H 0.000000 17 C 4.047950 0.000000 18 H 3.763633 1.080636 0.000000 19 H 5.128515 1.080620 1.802569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2794473 1.0684878 0.9171614 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.5008131961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000149 -0.000025 0.000067 Rot= 1.000000 0.000038 -0.000002 0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.436495755321E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.98D-05 Max=8.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.50D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=7.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=9.92D-08 Max=8.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.42D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000607659 -0.000596878 0.000285368 2 6 -0.006954486 -0.002260849 0.003973220 3 6 -0.001809351 -0.000949058 0.001350385 4 6 -0.001379395 -0.000753421 0.001099419 5 6 -0.004556690 -0.000673890 0.004556538 6 6 0.000135028 -0.000184071 0.000683497 7 1 0.000211902 0.000012117 -0.000057710 8 1 -0.000881536 -0.000246513 0.000476883 9 1 -0.000463487 -0.000033698 0.000423269 10 1 0.000197627 -0.000040851 -0.000145140 11 16 0.005375886 0.002273964 -0.006251993 12 8 0.001734090 0.001210924 0.000502454 13 8 0.007774748 0.001094010 -0.005219774 14 6 0.000250850 0.000074362 -0.000795725 15 1 0.000188508 0.000056765 -0.000214998 16 1 -0.000014004 0.000010811 -0.000049509 17 6 0.000524187 0.000787895 -0.000402545 18 1 0.000329519 0.000145866 -0.000240926 19 1 -0.000055738 0.000072512 0.000027288 ------------------------------------------------------------------- Cartesian Forces: Max 0.007774748 RMS 0.002265819 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= -0.0004365367 Current lowest Hessian eigenvalue = 0.0000522981 Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001599 at pt 45 Maximum DWI gradient std dev = 0.007496915 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 = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 1.52511 # 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 -0.457834 -2.062578 0.587786 2 6 0 -1.085250 -1.438987 -0.444314 3 6 0 -1.488422 -0.017187 -0.356131 4 6 0 -0.839419 0.792506 0.710044 5 6 0 0.142260 0.086636 1.559981 6 6 0 0.174947 -1.271600 1.617185 7 1 0 -0.312065 -3.139299 0.601473 8 1 0 -1.394095 -1.981296 -1.338562 9 1 0 0.702440 0.701065 2.266070 10 1 0 0.756385 -1.795392 2.376012 11 16 0 1.602613 0.136945 -0.462069 12 8 0 1.854053 1.525124 -0.611183 13 8 0 0.856171 -0.787082 -1.258625 14 6 0 -1.161087 2.070902 0.963975 15 1 0 -1.899879 2.625063 0.403499 16 1 0 -0.699521 2.655452 1.746580 17 6 0 -2.446317 0.458018 -1.166778 18 1 0 -2.819467 1.471212 -1.124473 19 1 0 -2.921790 -0.135782 -1.934271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359319 0.000000 3 C 2.477240 1.480486 0.000000 4 C 2.883064 2.524388 1.487795 0.000000 5 C 2.434008 2.802053 2.518211 1.477951 0.000000 6 C 1.444202 2.421960 2.869551 2.472321 1.359832 7 H 1.086629 2.140688 3.471081 3.968498 3.395850 8 H 2.143365 1.090488 2.198134 3.492625 3.877922 9 H 3.435199 3.888681 3.491662 2.192466 1.090820 10 H 2.177950 3.387164 3.958001 3.466880 2.141281 11 S 3.191479 3.115845 3.096688 2.786957 2.494764 12 O 4.433278 4.177715 3.689974 3.088230 3.116638 13 O 2.600525 2.203905 2.627612 3.040688 3.036048 14 C 4.209720 3.782639 2.491976 1.342479 2.447703 15 H 4.907896 4.230711 2.779896 2.139349 3.457080 16 H 4.864260 4.659747 3.490954 2.136480 2.709656 17 C 3.658684 2.443990 1.341839 2.493283 3.778077 18 H 4.582228 3.455341 2.139477 2.783287 4.230268 19 H 4.018009 2.700222 2.135213 3.491474 4.652706 6 7 8 9 10 6 C 0.000000 7 H 2.181089 0.000000 8 H 3.420819 2.505095 0.000000 9 H 2.142594 4.306797 4.958215 0.000000 10 H 1.090068 2.469141 4.296183 2.499459 0.000000 11 S 2.888863 3.940925 3.772989 2.927677 3.536203 12 O 3.950529 5.283885 4.834721 3.206848 4.599351 13 O 2.994847 3.218332 2.548771 3.829059 3.773226 14 C 3.658413 5.291355 4.666507 2.654174 4.540791 15 H 4.578419 5.982326 4.950671 3.734034 5.521501 16 H 4.025316 5.919504 5.612484 2.460690 4.725025 17 C 4.196790 4.541193 2.662129 4.664567 5.280769 18 H 4.899614 5.524741 3.741301 4.949014 5.975853 19 H 4.846927 4.718239 2.468733 5.610546 5.904390 11 12 13 14 15 11 S 0.000000 12 O 1.418625 0.000000 13 O 1.430211 2.600240 0.000000 14 C 3.662217 3.445297 4.144558 0.000000 15 H 4.382624 4.041219 4.690544 1.080297 0.000000 16 H 4.064582 3.654781 4.827264 1.080376 1.801569 17 C 4.122321 4.465488 3.530599 2.965353 2.731382 18 H 4.666245 4.701932 4.316040 2.733399 2.124080 19 H 4.765709 5.226648 3.892772 4.045907 3.759220 16 17 18 19 16 H 0.000000 17 C 4.045698 0.000000 18 H 3.760258 1.080552 0.000000 19 H 5.126220 1.080610 1.802407 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2756220 1.0611728 0.9125489 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0287718037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000179 -0.000020 0.000079 Rot= 1.000000 0.000046 0.000006 0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.300846437528E-02 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.71D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.21D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.50D-08 Max=8.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.98D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.26D-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 -0.000564002 -0.000580615 0.000379439 2 6 -0.006437950 -0.002057172 0.003856262 3 6 -0.001991691 -0.000941021 0.001484421 4 6 -0.001583985 -0.000791977 0.001259507 5 6 -0.004397017 -0.000740527 0.004257279 6 6 0.000097493 -0.000267005 0.000647385 7 1 0.000171582 0.000003106 -0.000045293 8 1 -0.000868607 -0.000234942 0.000503823 9 1 -0.000481906 -0.000046761 0.000426727 10 1 0.000175346 -0.000036409 -0.000120110 11 16 0.005360572 0.002316682 -0.006244298 12 8 0.001791934 0.001280524 0.000562582 13 8 0.007427921 0.000879565 -0.005144394 14 6 0.000254609 0.000097549 -0.000857807 15 1 0.000196005 0.000055721 -0.000224238 16 1 -0.000003255 0.000020333 -0.000066558 17 6 0.000557056 0.000816556 -0.000443630 18 1 0.000336148 0.000141937 -0.000239600 19 1 -0.000040251 0.000084456 0.000008503 ------------------------------------------------------------------- Cartesian Forces: Max 0.007427921 RMS 0.002201060 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 = 0.000000938 at pt 45 Maximum DWI gradient std dev = 0.005978914 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.83018 # 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 -0.459730 -2.064399 0.588778 2 6 0 -1.104721 -1.445232 -0.432234 3 6 0 -1.494672 -0.020141 -0.351228 4 6 0 -0.844619 0.789910 0.714112 5 6 0 0.128703 0.084094 1.572936 6 6 0 0.175310 -1.272226 1.619339 7 1 0 -0.306017 -3.140262 0.600104 8 1 0 -1.425637 -1.990047 -1.320735 9 1 0 0.684843 0.699236 2.281635 10 1 0 0.763037 -1.797184 2.372380 11 16 0 1.608821 0.139596 -0.469445 12 8 0 1.858311 1.528199 -0.609809 13 8 0 0.873324 -0.785067 -1.270448 14 6 0 -1.160281 2.071306 0.961267 15 1 0 -1.893042 2.627487 0.394796 16 1 0 -0.699349 2.656467 1.743824 17 6 0 -2.444619 0.460572 -1.168308 18 1 0 -2.807595 1.477669 -1.133309 19 1 0 -2.922954 -0.132605 -1.934481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357147 0.000000 3 C 2.476633 1.479699 0.000000 4 C 2.882869 2.525396 1.487851 0.000000 5 C 2.435332 2.807291 2.519646 1.477535 0.000000 6 C 1.446675 2.424327 2.870486 2.472265 1.357914 7 H 1.086847 2.139341 3.471756 3.968545 3.395859 8 H 2.141202 1.090524 2.196643 3.493758 3.884760 9 H 3.437076 3.894402 3.492815 2.191940 1.090846 10 H 2.178944 3.387957 3.958935 3.468064 2.140257 11 S 3.202552 3.142670 3.109849 2.800551 2.522925 12 O 4.440348 4.201474 3.702259 3.098979 3.137094 13 O 2.621154 2.247461 2.652826 3.061105 3.065083 14 C 4.211125 3.782984 2.491708 1.342647 2.446350 15 H 4.909767 4.229949 2.779422 2.139589 3.456054 16 H 4.866018 4.660847 3.490847 2.136690 2.707762 17 C 3.660959 2.443199 1.342053 2.492383 3.778643 18 H 4.585227 3.454654 2.139825 2.781951 4.229380 19 H 4.020714 2.699205 2.135258 3.490782 4.654196 6 7 8 9 10 6 C 0.000000 7 H 2.181760 0.000000 8 H 3.423789 2.503232 0.000000 9 H 2.141243 4.307098 4.966229 0.000000 10 H 1.089988 2.467326 4.297277 2.499292 0.000000 11 S 2.900210 3.945632 3.803684 2.955566 3.541530 12 O 3.955247 5.286089 4.864955 3.228723 4.599049 13 O 3.012543 3.230596 2.596098 3.854345 3.782425 14 C 3.660063 5.293453 4.666105 2.651495 4.544843 15 H 4.580976 5.985627 4.948044 3.731461 5.526600 16 H 4.026805 5.921561 5.613297 2.456824 4.729552 17 C 4.199714 4.546087 2.658400 4.663969 5.284221 18 H 4.902725 5.530633 3.737645 4.946203 5.980295 19 H 4.850527 4.724244 2.463479 5.611042 5.908164 11 12 13 14 15 11 S 0.000000 12 O 1.417803 0.000000 13 O 1.427433 2.599586 0.000000 14 C 3.666929 3.446033 4.156317 0.000000 15 H 4.381730 4.036126 4.698015 1.080355 0.000000 16 H 4.069502 3.654340 4.837695 1.080401 1.801560 17 C 4.125750 4.468441 3.545532 2.962952 2.728197 18 H 4.662176 4.695454 4.322956 2.730073 2.119811 19 H 4.770473 5.231971 3.908756 4.043464 3.755578 16 17 18 19 16 H 0.000000 17 C 4.043320 0.000000 18 H 3.756616 1.080492 0.000000 19 H 5.123795 1.080594 1.802267 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2717810 1.0537804 0.9078011 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5514059671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000196 -0.000016 0.000084 Rot= 1.000000 0.000052 0.000013 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.170833170057E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=7.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=3.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.16D-08 Max=8.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.89D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.01D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000537988 -0.000552616 0.000443603 2 6 -0.005863961 -0.001844163 0.003666869 3 6 -0.002091282 -0.000906249 0.001555275 4 6 -0.001716043 -0.000794941 0.001362349 5 6 -0.004144594 -0.000776515 0.003899569 6 6 0.000052206 -0.000317254 0.000603705 7 1 0.000135334 -0.000003088 -0.000034369 8 1 -0.000824861 -0.000215367 0.000510048 9 1 -0.000479092 -0.000056949 0.000412757 10 1 0.000153006 -0.000031468 -0.000099359 11 16 0.005198224 0.002292064 -0.006103114 12 8 0.001795324 0.001286318 0.000601592 13 8 0.006978863 0.000710735 -0.004933532 14 6 0.000255183 0.000108589 -0.000879739 15 1 0.000195107 0.000051145 -0.000223162 16 1 0.000008569 0.000028156 -0.000080615 17 6 0.000577963 0.000799645 -0.000462760 18 1 0.000329783 0.000131140 -0.000229113 19 1 -0.000021743 0.000090817 -0.000010003 ------------------------------------------------------------------- Cartesian Forces: Max 0.006978863 RMS 0.002096805 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000518 at pt 34 Maximum DWI gradient std dev = 0.005110317 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 2.13527 # 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 -0.461626 -2.066246 0.590115 2 6 0 -1.123458 -1.451086 -0.420177 3 6 0 -1.501516 -0.023148 -0.345862 4 6 0 -0.850449 0.787166 0.718690 5 6 0 0.115253 0.081401 1.585430 6 6 0 0.175510 -1.273118 1.621442 7 1 0 -0.300978 -3.141311 0.599048 8 1 0 -1.457308 -1.998741 -1.302205 9 1 0 0.666601 0.697036 2.297474 10 1 0 0.769156 -1.798833 2.369186 11 16 0 1.615159 0.142365 -0.477016 12 8 0 1.862786 1.531420 -0.608277 13 8 0 0.890313 -0.783336 -1.282395 14 6 0 -1.159430 2.071767 0.958388 15 1 0 -1.885973 2.629888 0.385750 16 1 0 -0.698712 2.657811 1.740434 17 6 0 -2.442779 0.463162 -1.169974 18 1 0 -2.795452 1.484055 -1.142194 19 1 0 -2.923458 -0.129083 -1.935370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355408 0.000000 3 C 2.476222 1.479006 0.000000 4 C 2.882651 2.526129 1.487873 0.000000 5 C 2.436356 2.811651 2.520865 1.477134 0.000000 6 C 1.448665 2.426355 2.871433 2.472312 1.356336 7 H 1.087038 2.138259 3.472332 3.968522 3.395890 8 H 2.139349 1.090576 2.195340 3.494792 3.890806 9 H 3.438560 3.899277 3.493797 2.191375 1.090870 10 H 2.179777 3.388725 3.959861 3.469100 2.139426 11 S 3.213996 3.168965 3.123822 2.815085 2.550905 12 O 4.447722 4.224734 3.715383 3.110691 3.157337 13 O 2.641948 2.290106 2.678773 3.082381 3.094011 14 C 4.212565 3.783151 2.491337 1.342804 2.445313 15 H 4.911639 4.229101 2.778787 2.139808 3.455274 16 H 4.867870 4.661726 3.490654 2.136890 2.706373 17 C 3.663439 2.442776 1.342249 2.491494 3.779090 18 H 4.588276 3.454263 2.140111 2.780571 4.228425 19 H 4.023841 2.698797 2.135340 3.490116 4.655545 6 7 8 9 10 6 C 0.000000 7 H 2.182310 0.000000 8 H 3.426417 2.501465 0.000000 9 H 2.140022 4.307408 4.973519 0.000000 10 H 1.089914 2.465932 4.298397 2.499004 0.000000 11 S 2.911994 3.951205 3.834752 2.984161 3.547512 12 O 3.960300 5.289037 4.895569 3.251222 4.599119 13 O 3.030363 3.243308 2.643657 3.880336 3.792091 14 C 3.661961 5.295493 4.665624 2.649043 4.548773 15 H 4.583677 5.988692 4.945417 3.729107 5.531482 16 H 4.028725 5.923746 5.613965 2.453368 4.734094 17 C 4.202631 4.550712 2.655110 4.663275 5.287608 18 H 4.905742 5.536094 3.734448 4.943331 5.984444 19 H 4.854208 4.730137 2.458886 5.611414 5.912078 11 12 13 14 15 11 S 0.000000 12 O 1.417046 0.000000 13 O 1.425117 2.599660 0.000000 14 C 3.671692 3.446767 4.168233 0.000000 15 H 4.380646 4.030870 4.705376 1.080406 0.000000 16 H 4.074132 3.653282 4.848091 1.080419 1.801537 17 C 4.129161 4.471529 3.560323 2.960493 2.724887 18 H 4.657906 4.688976 4.329617 2.726613 2.115348 19 H 4.774885 5.237039 3.924191 4.040961 3.751785 16 17 18 19 16 H 0.000000 17 C 4.040882 0.000000 18 H 3.752808 1.080450 0.000000 19 H 5.121309 1.080573 1.802145 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2679740 1.0463325 0.9029467 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0718589609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000203 -0.000014 0.000085 Rot= 1.000000 0.000057 0.000019 0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.482113321425E-03 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.72D-06 Max=6.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=3.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.88D-08 Max=8.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.82D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=2.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000532614 -0.000517196 0.000484247 2 6 -0.005300237 -0.001642573 0.003440932 3 6 -0.002121319 -0.000854933 0.001573216 4 6 -0.001780961 -0.000770362 0.001412068 5 6 -0.003845574 -0.000784945 0.003529441 6 6 0.000000240 -0.000338909 0.000558352 7 1 0.000104178 -0.000006888 -0.000025035 8 1 -0.000764221 -0.000192517 0.000500600 9 1 -0.000461277 -0.000063933 0.000387972 10 1 0.000131988 -0.000026528 -0.000083005 11 16 0.004954673 0.002223312 -0.005870370 12 8 0.001759610 0.001249572 0.000619955 13 8 0.006498195 0.000586244 -0.004656740 14 6 0.000252435 0.000107743 -0.000865729 15 1 0.000188135 0.000044583 -0.000214165 16 1 0.000019739 0.000033244 -0.000090370 17 6 0.000585806 0.000746338 -0.000462383 18 1 0.000314602 0.000116232 -0.000213392 19 1 -0.000003396 0.000091515 -0.000025595 ------------------------------------------------------------------- Cartesian Forces: Max 0.006498195 RMS 0.001973040 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 = 0.000000258 at pt 34 Maximum DWI gradient std dev = 0.004733988 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 2.44037 # 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 -0.463624 -2.068103 0.591750 2 6 0 -1.141579 -1.456616 -0.408139 3 6 0 -1.508855 -0.026185 -0.340107 4 6 0 -0.856815 0.784322 0.723697 5 6 0 0.101949 0.078583 1.597489 6 6 0 0.175511 -1.274195 1.623508 7 1 0 -0.296842 -3.142421 0.598283 8 1 0 -1.488762 -2.007274 -1.283194 9 1 0 0.648021 0.694516 2.313360 10 1 0 0.774793 -1.800352 2.366326 11 16 0 1.621606 0.145234 -0.484762 12 8 0 1.867448 1.534738 -0.606610 13 8 0 0.907210 -0.781794 -1.294441 14 6 0 -1.158539 2.072258 0.955411 15 1 0 -1.878791 2.632203 0.376553 16 1 0 -0.697597 2.659419 1.736502 17 6 0 -2.440815 0.465703 -1.171740 18 1 0 -2.783204 1.490229 -1.151032 19 1 0 -2.923278 -0.125369 -1.936885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354001 0.000000 3 C 2.475944 1.478395 0.000000 4 C 2.882419 2.526647 1.487869 0.000000 5 C 2.437139 2.815269 2.521893 1.476756 0.000000 6 C 1.450279 2.428084 2.872351 2.472418 1.355026 7 H 1.087206 2.137383 3.472821 3.968452 3.395926 8 H 2.137761 1.090634 2.194204 3.495708 3.896087 9 H 3.439733 3.903408 3.494626 2.190805 1.090890 10 H 2.180479 3.389438 3.960745 3.470003 2.138745 11 S 3.225822 3.194837 3.138486 2.830437 2.578675 12 O 4.455382 4.247567 3.729199 3.123211 3.177329 13 O 2.662986 2.332049 2.705378 3.104414 3.122812 14 C 4.213994 3.783187 2.490893 1.342947 2.444552 15 H 4.913440 4.228198 2.778035 2.140002 3.454706 16 H 4.869770 4.662439 3.490402 2.137080 2.705422 17 C 3.665973 2.442623 1.342429 2.490633 3.779436 18 H 4.591238 3.454087 2.140344 2.779188 4.227436 19 H 4.027171 2.698839 2.135446 3.489484 4.656757 6 7 8 9 10 6 C 0.000000 7 H 2.182768 0.000000 8 H 3.428720 2.499837 0.000000 9 H 2.138921 4.307708 4.980032 0.000000 10 H 1.089844 2.464858 4.299476 2.498649 0.000000 11 S 2.924169 3.957538 3.865899 3.013149 3.554026 12 O 3.965624 5.292611 4.926231 3.274019 4.599464 13 O 3.048322 3.256487 2.691209 3.906777 3.802133 14 C 3.663985 5.297446 4.665081 2.646858 4.552534 15 H 4.586393 5.991495 4.942837 3.727014 5.536087 16 H 4.030930 5.926001 5.614493 2.450367 4.738583 17 C 4.205451 4.555015 2.652253 4.662530 5.290846 18 H 4.908575 5.541078 3.731699 4.940494 5.988245 19 H 4.857848 4.735804 2.454937 5.611682 5.915988 11 12 13 14 15 11 S 0.000000 12 O 1.416335 0.000000 13 O 1.423139 2.600286 0.000000 14 C 3.676510 3.447526 4.180283 0.000000 15 H 4.379459 4.025586 4.712685 1.080453 0.000000 16 H 4.078460 3.651648 4.858391 1.080430 1.801505 17 C 4.132542 4.474744 3.574993 2.958043 2.721544 18 H 4.653523 4.682621 4.336105 2.723122 2.110825 19 H 4.778897 5.241816 3.939069 4.038470 3.747953 16 17 18 19 16 H 0.000000 17 C 4.038448 0.000000 18 H 3.748948 1.080422 0.000000 19 H 5.118834 1.080548 1.802039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2642391 1.0388356 0.8980050 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5919912134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000204 -0.000014 0.000085 Rot= 1.000000 0.000061 0.000024 0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662291451192E-03 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.50D-06 Max=6.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.63D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.75D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.64D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000546004 -0.000477572 0.000509002 2 6 -0.004775399 -0.001459580 0.003199542 3 6 -0.002096432 -0.000794138 0.001549147 4 6 -0.001788892 -0.000726372 0.001416194 5 6 -0.003528069 -0.000770696 0.003169434 6 6 -0.000057112 -0.000338962 0.000515038 7 1 0.000077389 -0.000008954 -0.000016792 8 1 -0.000696526 -0.000169345 0.000480410 9 1 -0.000433805 -0.000067893 0.000357310 10 1 0.000112385 -0.000021863 -0.000070119 11 16 0.004673969 0.002126209 -0.005576294 12 8 0.001696654 0.001187093 0.000619624 13 8 0.006024339 0.000499102 -0.004357974 14 6 0.000245345 0.000096774 -0.000821805 15 1 0.000177118 0.000037240 -0.000199568 16 1 0.000029025 0.000035265 -0.000095314 17 6 0.000579486 0.000667102 -0.000445675 18 1 0.000294033 0.000099297 -0.000195340 19 1 0.000012494 0.000087294 -0.000036820 ------------------------------------------------------------------- Cartesian Forces: Max 0.006024339 RMS 0.001841503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000100 at pt 33 Maximum DWI gradient std dev = 0.004682289 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 2.74548 # 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 -0.465822 -2.069960 0.593660 2 6 0 -1.159196 -1.461874 -0.396123 3 6 0 -1.516596 -0.029231 -0.334034 4 6 0 -0.863617 0.781421 0.729050 5 6 0 0.088825 0.075674 1.609133 6 6 0 0.175268 -1.275393 1.625553 7 1 0 -0.293563 -3.143575 0.597818 8 1 0 -1.519780 -2.015585 -1.263874 9 1 0 0.629354 0.691730 2.329117 10 1 0 0.779958 -1.801751 2.363735 11 16 0 1.628156 0.148186 -0.492655 12 8 0 1.872270 1.538119 -0.604833 13 8 0 0.924091 -0.780364 -1.306598 14 6 0 -1.157619 2.072747 0.952415 15 1 0 -1.871598 2.634392 0.367385 16 1 0 -0.696027 2.661202 1.732156 17 6 0 -2.438757 0.468114 -1.173567 18 1 0 -2.770985 1.496077 -1.159764 19 1 0 -2.922453 -0.121630 -1.938922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352851 0.000000 3 C 2.475745 1.477855 0.000000 4 C 2.882177 2.527006 1.487847 0.000000 5 C 2.437737 2.818273 2.522753 1.476405 0.000000 6 C 1.451598 2.429556 2.873205 2.472546 1.353928 7 H 1.087355 2.136670 3.473226 3.968348 3.395960 8 H 2.136403 1.090692 2.193220 3.496504 3.900659 9 H 3.440662 3.906899 3.495321 2.190257 1.090906 10 H 2.181070 3.390081 3.961558 3.470780 2.138180 11 S 3.238054 3.220395 3.153744 2.846487 2.606207 12 O 4.463328 4.270047 3.743572 3.136386 3.197041 13 O 2.684380 2.373500 2.732587 3.127129 3.151501 14 C 4.215366 3.783135 2.490408 1.343075 2.444014 15 H 4.915113 4.227276 2.777212 2.140170 3.454307 16 H 4.871659 4.663031 3.490116 2.137261 2.704826 17 C 3.668431 2.442652 1.342591 2.489816 3.779696 18 H 4.594006 3.454054 2.140535 2.777842 4.226447 19 H 4.030509 2.699178 2.135564 3.488894 4.657834 6 7 8 9 10 6 C 0.000000 7 H 2.183151 0.000000 8 H 3.430723 2.498373 0.000000 9 H 2.137936 4.307986 4.985772 0.000000 10 H 1.089778 2.464021 4.300473 2.498266 0.000000 11 S 2.936710 3.964571 3.896946 3.042276 3.560991 12 O 3.971182 5.296740 4.956728 3.296859 4.600030 13 O 3.066480 3.270206 2.738631 3.933492 3.812525 14 C 3.666025 5.299278 4.664500 2.644956 4.556069 15 H 4.589016 5.994014 4.940352 3.725197 5.540355 16 H 4.033273 5.928249 5.614900 2.447819 4.742929 17 C 4.208090 4.558943 2.649799 4.661772 5.293857 18 H 4.911155 5.545547 3.729360 4.937770 5.991654 19 H 4.861330 4.741125 2.451581 5.611867 5.919756 11 12 13 14 15 11 S 0.000000 12 O 1.415659 0.000000 13 O 1.421414 2.601323 0.000000 14 C 3.681401 3.448345 4.192482 0.000000 15 H 4.378261 4.020394 4.720027 1.080496 0.000000 16 H 4.082507 3.649519 4.868592 1.080436 1.801468 17 C 4.135914 4.478094 3.589588 2.955667 2.718265 18 H 4.649117 4.676487 4.342503 2.719706 2.106381 19 H 4.782524 5.246325 3.953437 4.036057 3.744196 16 17 18 19 16 H 0.000000 17 C 4.036084 0.000000 18 H 3.745153 1.080405 0.000000 19 H 5.116438 1.080521 1.801945 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2606043 1.0312849 0.8929868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1127046100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000203 -0.000017 0.000085 Rot= 1.000000 0.000063 0.000028 0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.172266944691E-02 A.U. after 14 cycles NFock= 13 Conv=0.61D-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=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.01D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.45D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.42D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.69D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.47D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000574334 -0.000436531 0.000524574 2 6 -0.004298043 -0.001296015 0.002955083 3 6 -0.002030272 -0.000728667 0.001493164 4 6 -0.001751515 -0.000670202 0.001383453 5 6 -0.003208830 -0.000739204 0.002829367 6 6 -0.000118223 -0.000324705 0.000476386 7 1 0.000053891 -0.000009963 -0.000009056 8 1 -0.000627915 -0.000147414 0.000453529 9 1 -0.000400685 -0.000069237 0.000324048 10 1 0.000093963 -0.000017672 -0.000059535 11 16 0.004383787 0.002011368 -0.005244065 12 8 0.001615466 0.001110733 0.000603416 13 8 0.005576870 0.000441551 -0.004062436 14 6 0.000232686 0.000078174 -0.000754845 15 1 0.000163571 0.000029969 -0.000181365 16 1 0.000035736 0.000034458 -0.000095633 17 6 0.000558666 0.000572210 -0.000416014 18 1 0.000270563 0.000081812 -0.000176763 19 1 0.000024618 0.000079336 -0.000043308 ------------------------------------------------------------------- Cartesian Forces: Max 0.005576870 RMS 0.001709121 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 19 Maximum DWI gradient std dev = 0.004812259 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.05059 # 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 -0.468317 -2.071807 0.595841 2 6 0 -1.176399 -1.466904 -0.384136 3 6 0 -1.524651 -0.032270 -0.327717 4 6 0 -0.870759 0.778504 0.734666 5 6 0 0.075915 0.072705 1.620373 6 6 0 0.174729 -1.276663 1.627601 7 1 0 -0.291147 -3.144763 0.597689 8 1 0 -1.550228 -2.023641 -1.244383 9 1 0 0.610808 0.688730 2.344600 10 1 0 0.784627 -1.803040 2.361381 11 16 0 1.634816 0.151207 -0.500669 12 8 0 1.877227 1.541540 -0.602977 13 8 0 0.941035 -0.778979 -1.318897 14 6 0 -1.156693 2.073204 0.949482 15 1 0 -1.864485 2.636429 0.358412 16 1 0 -0.694061 2.663062 1.727549 17 6 0 -2.436651 0.470323 -1.175415 18 1 0 -2.758909 1.501513 -1.168355 19 1 0 -2.921078 -0.118022 -1.941345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351904 0.000000 3 C 2.475584 1.477376 0.000000 4 C 2.881927 2.527250 1.487812 0.000000 5 C 2.438194 2.820771 2.523467 1.476083 0.000000 6 C 1.452684 2.430808 2.873966 2.472669 1.353001 7 H 1.087486 2.136085 3.473546 3.968215 3.395986 8 H 2.135246 1.090746 2.192371 3.497188 3.904592 9 H 3.441400 3.909843 3.495898 2.189746 1.090917 10 H 2.181567 3.390645 3.962277 3.471437 2.137706 11 S 3.250738 3.245735 3.169513 2.863121 2.633469 12 O 4.471579 4.292233 3.758380 3.150070 3.216440 13 O 2.706270 2.414652 2.760366 3.150472 3.180112 14 C 4.216639 3.783027 2.489910 1.343188 2.443648 15 H 4.916619 4.226368 2.776366 2.140314 3.454038 16 H 4.873470 4.663527 3.489815 2.137428 2.704496 17 C 3.670710 2.442787 1.342734 2.489056 3.779884 18 H 4.596500 3.454104 2.140690 2.776569 4.225485 19 H 4.033687 2.699683 2.135687 3.488352 4.658775 6 7 8 9 10 6 C 0.000000 7 H 2.183473 0.000000 8 H 3.432455 2.497084 0.000000 9 H 2.137059 4.308235 4.990775 0.000000 10 H 1.089716 2.463355 4.301366 2.497882 0.000000 11 S 2.949611 3.972297 3.927796 3.071332 3.568366 12 O 3.976965 5.301404 4.986919 3.319535 4.600805 13 O 3.084926 3.284587 2.785880 3.960358 3.823299 14 C 3.667989 5.300953 4.663910 2.643327 4.559326 15 H 4.591462 5.996234 4.938011 3.723647 5.544237 16 H 4.035618 5.930409 5.615210 2.445694 4.747034 17 C 4.210483 4.562448 2.647708 4.661031 5.296578 18 H 4.913437 5.549472 3.727385 4.935226 5.994643 19 H 4.864551 4.745987 2.448749 5.611986 5.923258 11 12 13 14 15 11 S 0.000000 12 O 1.415011 0.000000 13 O 1.419886 2.602654 0.000000 14 C 3.686399 3.449271 4.204873 0.000000 15 H 4.377152 4.015403 4.727507 1.080535 0.000000 16 H 4.086324 3.647011 4.878731 1.080439 1.801427 17 C 4.139320 4.481600 3.604179 2.953423 2.715145 18 H 4.644776 4.670654 4.348895 2.716461 2.102152 19 H 4.785834 5.250630 3.967395 4.033784 3.740624 16 17 18 19 16 H 0.000000 17 C 4.033847 0.000000 18 H 3.741530 1.080395 0.000000 19 H 5.114178 1.080494 1.801862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2570904 1.0236684 0.8878966 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6342171100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000202 -0.000023 0.000087 Rot= 1.000000 0.000065 0.000030 0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.270015321274E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.90D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.22D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.63D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000613241 -0.000396513 0.000536105 2 6 -0.003867520 -0.001150165 0.002714729 3 6 -0.001934572 -0.000661838 0.001414151 4 6 -0.001680194 -0.000607810 0.001322574 5 6 -0.002897627 -0.000695557 0.002512706 6 6 -0.000181284 -0.000302581 0.000444197 7 1 0.000032806 -0.000010479 -0.000001404 8 1 -0.000561812 -0.000127392 0.000422909 9 1 -0.000364695 -0.000068414 0.000290221 10 1 0.000076510 -0.000014102 -0.000050315 11 16 0.004100386 0.001886055 -0.004891873 12 8 0.001522909 0.001028344 0.000574537 13 8 0.005164297 0.000406597 -0.003782824 14 6 0.000213489 0.000054687 -0.000671848 15 1 0.000148525 0.000023246 -0.000161157 16 1 0.000039646 0.000031412 -0.000091976 17 6 0.000524023 0.000470751 -0.000376654 18 1 0.000245840 0.000064795 -0.000158618 19 1 0.000032514 0.000068962 -0.000045460 ------------------------------------------------------------------- Cartesian Forces: Max 0.005164297 RMS 0.001580023 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 70 Maximum DWI gradient std dev = 0.005024739 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 3.35571 # 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 -0.471201 -2.073642 0.598306 2 6 0 -1.193257 -1.471736 -0.372189 3 6 0 -1.532940 -0.035281 -0.321225 4 6 0 -0.878149 0.775602 0.740461 5 6 0 0.063255 0.069709 1.631210 6 6 0 0.173842 -1.277973 1.629682 7 1 0 -0.289645 -3.145984 0.597960 8 1 0 -1.580023 -2.031423 -1.224830 9 1 0 0.592561 0.685568 2.359681 10 1 0 0.788749 -1.804232 2.359267 11 16 0 1.641602 0.154284 -0.508777 12 8 0 1.882297 1.544984 -0.601071 13 8 0 0.958122 -0.777581 -1.331384 14 6 0 -1.155792 2.073599 0.946690 15 1 0 -1.857543 2.638295 0.349785 16 1 0 -0.691783 2.664901 1.722839 17 6 0 -2.434551 0.472273 -1.177237 18 1 0 -2.747075 1.506473 -1.176775 19 1 0 -2.919284 -0.114682 -1.944004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351117 0.000000 3 C 2.475427 1.476951 0.000000 4 C 2.881667 2.527412 1.487770 0.000000 5 C 2.438542 2.822851 2.524057 1.475791 0.000000 6 C 1.453584 2.431870 2.874617 2.472765 1.352213 7 H 1.087603 2.135606 3.473781 3.968058 3.396002 8 H 2.134266 1.090795 2.191644 3.497769 3.907951 9 H 3.441986 3.912317 3.496374 2.189285 1.090925 10 H 2.181981 3.391129 3.962886 3.471977 2.137303 11 S 3.263928 3.270936 3.185722 2.880238 2.660427 12 O 4.480169 4.314166 3.773513 3.164130 3.235495 13 O 2.728817 2.455675 2.788695 3.174399 3.208683 14 C 4.217777 3.782889 2.489423 1.343284 2.443403 15 H 4.917932 4.225503 2.775541 2.140436 3.453860 16 H 4.875143 4.663945 3.489517 2.137580 2.704348 17 C 3.672735 2.442967 1.342860 2.488366 3.780009 18 H 4.598666 3.454191 2.140816 2.775401 4.224573 19 H 4.036579 2.700253 2.135806 3.487863 4.659580 6 7 8 9 10 6 C 0.000000 7 H 2.183744 0.000000 8 H 3.433943 2.495974 0.000000 9 H 2.136286 4.308450 4.995086 0.000000 10 H 1.089658 2.462810 4.302145 2.497517 0.000000 11 S 2.962884 3.980748 3.958398 3.100129 3.576146 12 O 3.982984 5.306618 5.016715 3.341866 4.601814 13 O 3.103771 3.299792 2.832959 3.987279 3.834528 14 C 3.669801 5.302441 4.663334 2.641952 4.562257 15 H 4.593671 5.998148 4.935858 3.722343 5.547696 16 H 4.037850 5.932407 5.615441 2.443944 4.750806 17 C 4.212585 4.565494 2.645937 4.660332 5.298963 18 H 4.915393 5.552837 3.725725 4.932907 5.997200 19 H 4.867432 4.750303 2.446370 5.612054 5.926401 11 12 13 14 15 11 S 0.000000 12 O 1.414390 0.000000 13 O 1.418520 2.604182 0.000000 14 C 3.691553 3.450360 4.217521 0.000000 15 H 4.376237 4.010718 4.735241 1.080570 0.000000 16 H 4.089986 3.644264 4.888880 1.080439 1.801384 17 C 4.142823 4.485294 3.618858 2.951362 2.712266 18 H 4.640594 4.665191 4.355374 2.713470 2.098255 19 H 4.788934 5.254821 3.981082 4.031698 3.737331 16 17 18 19 16 H 0.000000 17 C 4.031787 0.000000 18 H 3.738174 1.080389 0.000000 19 H 5.112101 1.080469 1.801787 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2537116 1.0159697 0.8827330 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1562945253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000204 -0.000031 0.000092 Rot= 1.000000 0.000067 0.000031 0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.359784850548E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.71D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.91D-06 Max=6.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.37D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.05D-08 Max=7.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.58D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=2.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000658482 -0.000359479 0.000546988 2 6 -0.003479567 -0.001019677 0.002482492 3 6 -0.001819017 -0.000596008 0.001319732 4 6 -0.001585065 -0.000543802 0.001241660 5 6 -0.002600012 -0.000644078 0.002220072 6 6 -0.000244433 -0.000277647 0.000419443 7 1 0.000013586 -0.000010910 0.000006373 8 1 -0.000499887 -0.000109468 0.000390519 9 1 -0.000327679 -0.000065841 0.000257054 10 1 0.000059951 -0.000011257 -0.000041801 11 16 0.003832442 0.001755455 -0.004533933 12 8 0.001424252 0.000944925 0.000536245 13 8 0.004788631 0.000388272 -0.003524060 14 6 0.000187319 0.000028904 -0.000579367 15 1 0.000132640 0.000017291 -0.000140197 16 1 0.000040862 0.000026874 -0.000085239 17 6 0.000477222 0.000370091 -0.000330571 18 1 0.000220900 0.000048936 -0.000141308 19 1 0.000036337 0.000057420 -0.000044102 ------------------------------------------------------------------- Cartesian Forces: Max 0.004788631 RMS 0.001456672 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005256127 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.66082 # 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 -0.474566 -2.075467 0.601083 2 6 0 -1.209817 -1.476390 -0.360298 3 6 0 -1.541389 -0.038251 -0.314624 4 6 0 -0.885700 0.772744 0.746357 5 6 0 0.050884 0.066715 1.641631 6 6 0 0.172551 -1.279301 1.631831 7 1 0 -0.289135 -3.147250 0.598712 8 1 0 -1.609101 -2.038922 -1.205313 9 1 0 0.574779 0.682295 2.374241 10 1 0 0.792254 -1.805343 2.357423 11 16 0 1.648532 0.157405 -0.516955 12 8 0 1.887460 1.548440 -0.599144 13 8 0 0.975428 -0.776118 -1.344105 14 6 0 -1.154959 2.073907 0.944110 15 1 0 -1.850865 2.639978 0.341635 16 1 0 -0.689296 2.666631 1.718180 17 6 0 -2.432520 0.473922 -1.178990 18 1 0 -2.735578 1.510913 -1.184993 19 1 0 -2.917221 -0.111719 -1.946748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350459 0.000000 3 C 2.475254 1.476574 0.000000 4 C 2.881396 2.527517 1.487724 0.000000 5 C 2.438807 2.824581 2.524537 1.475528 0.000000 6 C 1.454332 2.432768 2.875150 2.472822 1.351539 7 H 1.087708 2.135211 3.473931 3.967876 3.396007 8 H 2.133441 1.090835 2.191026 3.498255 3.910799 9 H 3.442450 3.914385 3.496763 2.188878 1.090927 10 H 2.182322 3.391535 3.963376 3.472406 2.136958 11 S 3.277693 3.296056 3.202314 2.897746 2.687043 12 O 4.489144 4.335869 3.788871 3.178442 3.254166 13 O 2.752190 2.496708 2.817561 3.198876 3.237248 14 C 4.218756 3.782737 2.488966 1.343365 2.443238 15 H 4.919038 4.224706 2.774772 2.140539 3.453740 16 H 4.876629 4.664294 3.489232 2.137714 2.704310 17 C 3.674456 2.443149 1.342968 2.487752 3.780082 18 H 4.600475 3.454280 2.140920 2.774357 4.223729 19 H 4.039098 2.700811 2.135916 3.487429 4.660252 6 7 8 9 10 6 C 0.000000 7 H 2.183969 0.000000 8 H 3.435214 2.495037 0.000000 9 H 2.135608 4.308626 4.998756 0.000000 10 H 1.089604 2.462352 4.302808 2.497183 0.000000 11 S 2.976563 3.989988 3.988716 3.128493 3.584361 12 O 3.989271 5.312431 5.046042 3.363682 4.603111 13 O 3.123140 3.316010 2.879883 4.014173 3.846319 14 C 3.671410 5.303718 4.662791 2.640805 4.564831 15 H 4.595603 5.999758 4.933924 3.721257 5.550708 16 H 4.039879 5.934185 5.615610 2.442518 4.754175 17 C 4.214369 4.568064 2.644446 4.659691 5.300985 18 H 4.917012 5.555643 3.724338 4.930844 5.999323 19 H 4.869924 4.754014 2.444384 5.612082 5.929119 11 12 13 14 15 11 S 0.000000 12 O 1.413796 0.000000 13 O 1.417290 2.605828 0.000000 14 C 3.696925 3.451675 4.230499 0.000000 15 H 4.375629 4.006444 4.743350 1.080600 0.000000 16 H 4.093591 3.641431 4.899125 1.080439 1.801340 17 C 4.146500 4.489213 3.633727 2.949520 2.709691 18 H 4.636667 4.660162 4.362041 2.710793 2.094779 19 H 4.791955 5.259003 3.994662 4.029836 3.734387 16 17 18 19 16 H 0.000000 17 C 4.029938 0.000000 18 H 3.735153 1.080385 0.000000 19 H 5.110242 1.080445 1.801721 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2504768 1.0081717 0.8774912 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6784439610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000210 -0.000042 0.000101 Rot= 1.000000 0.000068 0.000031 0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.442002097537E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.81D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.73D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.29D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.89D-08 Max=7.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.53D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000706118 -0.000326794 0.000559027 2 6 -0.003129068 -0.000902301 0.002260443 3 6 -0.001691360 -0.000532887 0.001216345 4 6 -0.001474710 -0.000481542 0.001147868 5 6 -0.002319095 -0.000588211 0.001951050 6 6 -0.000305873 -0.000253522 0.000402269 7 1 -0.000004017 -0.000011509 0.000014326 8 1 -0.000442804 -0.000093600 0.000357585 9 1 -0.000290855 -0.000061891 0.000225291 10 1 0.000044326 -0.000009191 -0.000033607 11 16 0.003583781 0.001623417 -0.004181136 12 8 0.001323554 0.000863537 0.000491605 13 8 0.004448117 0.000381579 -0.003286515 14 6 0.000154393 0.000003046 -0.000483157 15 1 0.000116348 0.000012168 -0.000119439 16 1 0.000039702 0.000021570 -0.000076393 17 6 0.000420672 0.000275696 -0.000280427 18 1 0.000196378 0.000034690 -0.000124934 19 1 0.000036628 0.000045747 -0.000040203 ------------------------------------------------------------------- Cartesian Forces: Max 0.004448117 RMS 0.001340494 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005463506 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.96593 # 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 -0.478494 -2.077291 0.604209 2 6 0 -1.226099 -1.480877 -0.348486 3 6 0 -1.549930 -0.041163 -0.307980 4 6 0 -0.893336 0.769951 0.752284 5 6 0 0.038844 0.063747 1.651620 6 6 0 0.170801 -1.280641 1.634093 7 1 0 -0.289712 -3.148578 0.600038 8 1 0 -1.637399 -2.046124 -1.185932 9 1 0 0.557619 0.678965 2.388162 10 1 0 0.795062 -1.806398 2.355899 11 16 0 1.655630 0.160556 -0.525183 12 8 0 1.892697 1.551899 -0.597227 13 8 0 0.993019 -0.774548 -1.357104 14 6 0 -1.154247 2.074105 0.941805 15 1 0 -1.844553 2.641466 0.334081 16 1 0 -0.686720 2.668182 1.713711 17 6 0 -2.430624 0.475241 -1.180628 18 1 0 -2.724515 1.514809 -1.192966 19 1 0 -2.915049 -0.109208 -1.949435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349907 0.000000 3 C 2.475051 1.476240 0.000000 4 C 2.881112 2.527579 1.487677 0.000000 5 C 2.439006 2.826016 2.524924 1.475293 0.000000 6 C 1.454956 2.433525 2.875564 2.472833 1.350962 7 H 1.087802 2.134887 3.474000 3.967671 3.395998 8 H 2.132753 1.090866 2.190506 3.498656 3.913189 9 H 3.442814 3.916097 3.497075 2.188526 1.090924 10 H 2.182601 3.391866 3.963747 3.472729 2.136660 11 S 3.292107 3.321127 3.219236 2.915564 2.713270 12 O 4.498556 4.357349 3.804364 3.192898 3.272411 13 O 2.776552 2.537853 2.846946 3.223870 3.265824 14 C 4.219561 3.782580 2.488551 1.343431 2.443121 15 H 4.919934 4.223991 2.774085 2.140625 3.453655 16 H 4.877895 4.664577 3.488971 2.137829 2.704326 17 C 3.675850 2.443305 1.343060 2.487218 3.780109 18 H 4.601916 3.454350 2.141005 2.773451 4.222962 19 H 4.041195 2.701309 2.136014 3.487052 4.660794 6 7 8 9 10 6 C 0.000000 7 H 2.184154 0.000000 8 H 3.436290 2.494264 0.000000 9 H 2.135019 4.308763 5.001836 0.000000 10 H 1.089553 2.461956 4.303359 2.496888 0.000000 11 S 2.990692 4.000105 4.018714 3.156257 3.593065 12 O 3.995872 5.318913 5.074832 3.384818 4.604771 13 O 3.143157 3.333440 2.926654 4.040952 3.858795 14 C 3.672783 5.304775 4.662294 2.639858 4.567030 15 H 4.597239 6.001073 4.932226 3.720362 5.553270 16 H 4.041644 5.935704 5.615728 2.441362 4.757094 17 C 4.215826 4.570158 2.643202 4.659116 5.302636 18 H 4.918299 5.557905 3.723186 4.929049 6.001024 19 H 4.872002 4.757099 2.442739 5.612076 5.931382 11 12 13 14 15 11 S 0.000000 12 O 1.413232 0.000000 13 O 1.416180 2.607525 0.000000 14 C 3.702585 3.453286 4.243885 0.000000 15 H 4.375447 4.002690 4.751955 1.080625 0.000000 16 H 4.097248 3.638669 4.909565 1.080439 1.801297 17 C 4.150434 4.493400 3.648897 2.947919 2.707462 18 H 4.633099 4.655634 4.369000 2.708469 2.091785 19 H 4.795037 5.263285 4.008308 4.028219 3.731838 16 17 18 19 16 H 0.000000 17 C 4.028323 0.000000 18 H 3.732513 1.080382 0.000000 19 H 5.108619 1.080423 1.801660 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2473904 1.0002593 0.8721638 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2000809878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000220 -0.000054 0.000114 Rot= 1.000000 0.000068 0.000030 0.000073 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517159807595E-02 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.21D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.74D-08 Max=7.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.48D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.87D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000752595 -0.000299164 0.000572685 2 6 -0.002811262 -0.000796278 0.002049580 3 6 -0.001557679 -0.000473686 0.001109249 4 6 -0.001356118 -0.000423287 0.001047260 5 6 -0.002056661 -0.000530616 0.001705030 6 6 -0.000363912 -0.000232448 0.000392129 7 1 -0.000020049 -0.000012383 0.000022334 8 1 -0.000390708 -0.000079664 0.000324854 9 1 -0.000255065 -0.000056899 0.000195415 10 1 0.000029739 -0.000007899 -0.000025564 11 16 0.003355225 0.001492869 -0.003841575 12 8 0.001223926 0.000785949 0.000443338 13 8 0.004138966 0.000382400 -0.003068095 14 6 0.000115582 -0.000021142 -0.000387955 15 1 0.000099971 0.000007855 -0.000099592 16 1 0.000036601 0.000016122 -0.000066348 17 6 0.000357239 0.000191212 -0.000228564 18 1 0.000172679 0.000022337 -0.000109495 19 1 0.000034121 0.000034724 -0.000034686 ------------------------------------------------------------------- Cartesian Forces: Max 0.004138966 RMS 0.001232240 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.005615198 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 4.27104 # 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 -0.483057 -2.079126 0.607725 2 6 0 -1.242106 -1.485203 -0.336783 3 6 0 -1.558498 -0.044006 -0.301351 4 6 0 -0.900984 0.767241 0.758175 5 6 0 0.027182 0.060828 1.661150 6 6 0 0.168542 -1.281993 1.636514 7 1 0 -0.291474 -3.149995 0.602036 8 1 0 -1.664849 -2.053018 -1.166789 9 1 0 0.541232 0.675630 2.401334 10 1 0 0.797089 -1.807423 2.354758 11 16 0 1.662918 0.163725 -0.533444 12 8 0 1.897993 1.555353 -0.595347 13 8 0 1.010948 -0.772834 -1.370415 14 6 0 -1.153714 2.074175 0.939831 15 1 0 -1.838716 2.642747 0.327220 16 1 0 -0.684179 2.669500 1.709553 17 6 0 -2.428931 0.476219 -1.182104 18 1 0 -2.713982 1.518151 -1.200639 19 1 0 -2.912927 -0.107193 -1.951943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349442 0.000000 3 C 2.474815 1.475943 0.000000 4 C 2.880816 2.527608 1.487630 0.000000 5 C 2.439150 2.827197 2.525229 1.475085 0.000000 6 C 1.455476 2.434157 2.875865 2.472796 1.350465 7 H 1.087886 2.134623 3.473993 3.967445 3.395975 8 H 2.132185 1.090887 2.190073 3.498976 3.915169 9 H 3.443092 3.917496 3.497320 2.188229 1.090917 10 H 2.182824 3.392128 3.964006 3.472956 2.136401 11 S 3.307244 3.346163 3.236440 2.933617 2.739063 12 O 4.508461 4.378591 3.819909 3.207400 3.290184 13 O 2.802051 2.579171 2.876828 3.249340 3.294415 14 C 4.220188 3.782423 2.488186 1.343483 2.443027 15 H 4.920628 4.223365 2.773493 2.140698 3.453585 16 H 4.878927 4.664797 3.488737 2.137923 2.704357 17 C 3.676915 2.443419 1.343136 2.486765 3.780097 18 H 4.603000 3.454388 2.141073 2.772684 4.222275 19 H 4.042857 2.701721 2.136100 3.486731 4.661214 6 7 8 9 10 6 C 0.000000 7 H 2.184305 0.000000 8 H 3.437195 2.493644 0.000000 9 H 2.134510 4.308860 5.004379 0.000000 10 H 1.089506 2.461606 4.303806 2.496635 0.000000 11 S 3.005325 4.011197 4.048346 3.183261 3.602332 12 O 4.002840 5.326142 5.103012 3.405114 4.606882 13 O 3.163939 3.352277 2.973252 4.067526 3.872082 14 C 3.673906 5.305611 4.661848 2.639083 4.568857 15 H 4.598577 6.002111 4.930770 3.719630 5.555393 16 H 4.043113 5.936946 5.615802 2.440432 4.759546 17 C 4.216963 4.571795 2.642176 4.658611 5.303925 18 H 4.919266 5.559655 3.722240 4.927521 6.002325 19 H 4.873667 4.759566 2.441393 5.612044 5.933184 11 12 13 14 15 11 S 0.000000 12 O 1.412700 0.000000 13 O 1.415177 2.609221 0.000000 14 C 3.708609 3.455266 4.257753 0.000000 15 H 4.375813 3.999568 4.761170 1.080645 0.000000 16 H 4.101075 3.636137 4.920297 1.080439 1.801255 17 C 4.154713 4.497897 3.664473 2.946565 2.705597 18 H 4.629997 4.651674 4.376361 2.706512 2.089296 19 H 4.798322 5.267766 4.022195 4.026853 3.729702 16 17 18 19 16 H 0.000000 17 C 4.026949 0.000000 18 H 3.730271 1.080379 0.000000 19 H 5.107239 1.080404 1.801604 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2444531 0.9922213 0.8667435 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7206701499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000235 -0.000067 0.000130 Rot= 1.000000 0.000068 0.000029 0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585784372151E-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=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=7.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.41D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.38D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.15D-07 Max=3.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.61D-08 Max=7.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.44D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.75D-09 Max=2.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000794761 -0.000276677 0.000587394 2 6 -0.002522203 -0.000700285 0.001850384 3 6 -0.001422652 -0.000419185 0.001002581 4 6 -0.001234826 -0.000370399 0.000944763 5 6 -0.001813837 -0.000473351 0.001481530 6 6 -0.000417005 -0.000215490 0.000387922 7 1 -0.000034423 -0.000013518 0.000030185 8 1 -0.000343505 -0.000067536 0.000292797 9 1 -0.000220947 -0.000051191 0.000167749 10 1 0.000016323 -0.000007323 -0.000017657 11 16 0.003145893 0.001366085 -0.003520966 12 8 0.001127692 0.000713065 0.000393725 13 8 0.003856447 0.000387391 -0.002865609 14 6 0.000072332 -0.000042422 -0.000297421 15 1 0.000083803 0.000004298 -0.000081165 16 1 0.000032035 0.000010994 -0.000055872 17 6 0.000289951 0.000118668 -0.000177027 18 1 0.000150081 0.000012010 -0.000094979 19 1 0.000029603 0.000024867 -0.000028334 ------------------------------------------------------------------- Cartesian Forces: Max 0.003856447 RMS 0.001132185 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005687631 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.57614 # 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 -0.488315 -2.080989 0.611672 2 6 0 -1.257821 -1.489368 -0.325227 3 6 0 -1.567034 -0.046768 -0.294791 4 6 0 -0.908580 0.764624 0.763975 5 6 0 0.015943 0.057979 1.670198 6 6 0 0.165728 -1.283365 1.639142 7 1 0 -0.294509 -3.151528 0.604798 8 1 0 -1.691374 -2.059587 -1.147994 9 1 0 0.525756 0.672343 2.413652 10 1 0 0.798256 -1.808449 2.354069 11 16 0 1.670417 0.166899 -0.541727 12 8 0 1.903335 1.558796 -0.593528 13 8 0 1.029248 -0.770946 -1.384053 14 6 0 -1.153424 2.074105 0.938229 15 1 0 -1.833466 2.643806 0.321131 16 1 0 -0.681799 2.670552 1.705804 17 6 0 -2.427507 0.476857 -1.183376 18 1 0 -2.704073 1.520944 -1.207945 19 1 0 -2.911001 -0.105688 -1.954164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349050 0.000000 3 C 2.474544 1.475681 0.000000 4 C 2.880510 2.527610 1.487583 0.000000 5 C 2.439250 2.828158 2.525465 1.474901 0.000000 6 C 1.455910 2.434682 2.876062 2.472714 1.350038 7 H 1.087962 2.134407 3.473920 3.967199 3.395937 8 H 2.131721 1.090900 2.189717 3.499223 3.916788 9 H 3.443299 3.918622 3.497507 2.187983 1.090906 10 H 2.183001 3.392329 3.964162 3.473096 2.136175 11 S 3.323170 3.371153 3.253878 2.951840 2.764373 12 O 4.518909 4.399568 3.835432 3.221861 3.307440 13 O 2.828804 2.620673 2.907165 3.275238 3.323004 14 C 4.220642 3.782270 2.487873 1.343523 2.442942 15 H 4.921132 4.222828 2.773001 2.140759 3.453520 16 H 4.879724 4.664957 3.488531 2.137997 2.704376 17 C 3.677668 2.443486 1.343197 2.486388 3.780052 18 H 4.603750 3.454390 2.141128 2.772054 4.221666 19 H 4.044099 2.702038 2.136173 3.486461 4.661522 6 7 8 9 10 6 C 0.000000 7 H 2.184426 0.000000 8 H 3.437947 2.493160 0.000000 9 H 2.134075 4.308918 5.006439 0.000000 10 H 1.089461 2.461289 4.304158 2.496424 0.000000 11 S 3.020521 4.023359 4.077553 3.209359 3.612243 12 O 4.010234 5.334197 5.130503 3.424420 4.609541 13 O 3.185585 3.372689 3.019620 4.093794 3.886300 14 C 3.674785 5.306237 4.661452 2.638457 4.570327 15 H 4.599630 6.002895 4.929546 3.719037 5.557101 16 H 4.044280 5.937914 5.615837 2.439688 4.761540 17 C 4.217802 4.573010 2.641343 4.658174 5.304874 18 H 4.919940 5.560938 3.721472 4.926244 6.003259 19 H 4.874939 4.761456 2.440312 5.611991 5.934548 11 12 13 14 15 11 S 0.000000 12 O 1.412201 0.000000 13 O 1.414272 2.610873 0.000000 14 C 3.715075 3.457687 4.272162 0.000000 15 H 4.376847 3.997190 4.771092 1.080660 0.000000 16 H 4.105191 3.633985 4.931411 1.080440 1.801214 17 C 4.159419 4.502744 3.680549 2.945454 2.704089 18 H 4.627467 4.648349 4.384229 2.704915 2.087307 19 H 4.801945 5.272539 4.036479 4.025731 3.727971 16 17 18 19 16 H 0.000000 17 C 4.025811 0.000000 18 H 3.728421 1.080375 0.000000 19 H 5.106096 1.080388 1.801553 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2416626 0.9840523 0.8612238 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2398367477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000255 -0.000080 0.000150 Rot= 1.000000 0.000068 0.000027 0.000070 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648412608763E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.26D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.08D-07 Max=3.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.48D-08 Max=7.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000829902 -0.000258860 0.000601873 2 6 -0.002258840 -0.000613449 0.001663169 3 6 -0.001289839 -0.000369838 0.000899458 4 6 -0.001115107 -0.000323514 0.000844215 5 6 -0.001591429 -0.000418037 0.001280213 6 6 -0.000463815 -0.000202771 0.000388196 7 1 -0.000046989 -0.000014806 0.000037611 8 1 -0.000300994 -0.000057042 0.000261775 9 1 -0.000189027 -0.000045087 0.000142524 10 1 0.000004209 -0.000007357 -0.000009967 11 16 0.002954058 0.001244770 -0.003222998 12 8 0.001036515 0.000645270 0.000344563 13 8 0.003595633 0.000393903 -0.002675651 14 6 0.000026514 -0.000060052 -0.000214161 15 1 0.000068152 0.000001427 -0.000064484 16 1 0.000026483 0.000006482 -0.000045571 17 6 0.000221754 0.000058784 -0.000127589 18 1 0.000128800 0.000003722 -0.000081410 19 1 0.000023824 0.000016455 -0.000021767 ------------------------------------------------------------------- Cartesian Forces: Max 0.003595633 RMS 0.001040260 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.005667368 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 4.88123 # 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 -0.494307 -2.082897 0.616083 2 6 0 -1.273214 -1.493369 -0.313865 3 6 0 -1.575484 -0.049440 -0.288348 4 6 0 -0.916069 0.762110 0.769635 5 6 0 0.005168 0.055215 1.678743 6 6 0 0.162324 -1.284771 1.642024 7 1 0 -0.298879 -3.153205 0.608400 8 1 0 -1.716890 -2.065816 -1.129665 9 1 0 0.511311 0.669151 2.425031 10 1 0 0.798493 -1.809510 2.353903 11 16 0 1.678144 0.170068 -0.550023 12 8 0 1.908714 1.562222 -0.591795 13 8 0 1.047928 -0.768865 -1.398018 14 6 0 -1.153435 2.073890 0.937029 15 1 0 -1.828907 2.644633 0.315871 16 1 0 -0.679702 2.671322 1.702538 17 6 0 -2.426409 0.477168 -1.184407 18 1 0 -2.694879 1.523208 -1.214816 19 1 0 -2.909399 -0.104682 -1.956016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348718 0.000000 3 C 2.474244 1.475449 0.000000 4 C 2.880196 2.527590 1.487538 0.000000 5 C 2.439312 2.828932 2.525640 1.474739 0.000000 6 C 1.456270 2.435114 2.876170 2.472593 1.349669 7 H 1.088030 2.134234 3.473792 3.966940 3.395885 8 H 2.131346 1.090905 2.189425 3.499403 3.918088 9 H 3.443447 3.919512 3.497644 2.187782 1.090891 10 H 2.183138 3.392477 3.964228 3.473163 2.135978 11 S 3.339939 3.396072 3.271505 2.970177 2.789164 12 O 4.529941 4.420243 3.850866 3.236212 3.324139 13 O 2.856881 2.662329 2.937896 3.301498 3.351554 14 C 4.220939 3.782118 2.487610 1.343550 2.442857 15 H 4.921465 4.222372 2.772604 2.140809 3.453453 16 H 4.880303 4.665061 3.488352 2.138052 2.704373 17 C 3.678140 2.443506 1.343247 2.486081 3.779979 18 H 4.604204 3.454357 2.141170 2.771548 4.221130 19 H 4.044960 2.702261 2.136235 3.486240 4.661732 6 7 8 9 10 6 C 0.000000 7 H 2.184521 0.000000 8 H 3.438566 2.492797 0.000000 9 H 2.133706 4.308939 5.008072 0.000000 10 H 1.089419 2.461000 4.304427 2.496256 0.000000 11 S 3.036336 4.036670 4.106266 3.234428 3.622886 12 O 4.018108 5.343143 5.157225 3.442608 4.612841 13 O 3.208163 3.394802 3.065668 4.119654 3.901547 14 C 3.675437 5.306673 4.661102 2.637958 4.571471 15 H 4.600423 6.003455 4.928535 3.718562 5.558434 16 H 4.045163 5.938626 5.615836 2.439098 4.763107 17 C 4.218374 4.573855 2.640678 4.657800 5.305518 18 H 4.920354 5.561813 3.720861 4.925196 6.003866 19 H 4.875857 4.762829 2.439463 5.611921 5.935512 11 12 13 14 15 11 S 0.000000 12 O 1.411736 0.000000 13 O 1.413458 2.612454 0.000000 14 C 3.722056 3.460616 4.287155 0.000000 15 H 4.378658 3.995658 4.781795 1.080669 0.000000 16 H 4.109713 3.632350 4.942980 1.080441 1.801174 17 C 4.164626 4.507973 3.697195 2.944567 2.702915 18 H 4.625609 4.645723 4.392695 2.703652 2.085786 19 H 4.806023 5.277678 4.051289 4.024835 3.726617 16 17 18 19 16 H 0.000000 17 C 4.024892 0.000000 18 H 3.726937 1.080371 0.000000 19 H 5.105171 1.080375 1.801506 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2390141 0.9757537 0.8556009 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7574406930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000279 -0.000093 0.000171 Rot= 1.000000 0.000067 0.000024 0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705573670268E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.12D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.03D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.36D-08 Max=7.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.36D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000855863 -0.000244843 0.000614412 2 6 -0.002018831 -0.000535202 0.001488287 3 6 -0.001161963 -0.000325738 0.000802070 4 6 -0.001000184 -0.000282708 0.000748492 5 6 -0.001390032 -0.000365986 0.001100823 6 6 -0.000503233 -0.000193693 0.000391324 7 1 -0.000057599 -0.000016077 0.000044320 8 1 -0.000262942 -0.000048070 0.000232102 9 1 -0.000159759 -0.000038913 0.000119879 10 1 -0.000006503 -0.000007849 -0.000002625 11 16 0.002777726 0.001130223 -0.002949615 12 8 0.000951478 0.000582560 0.000297154 13 8 0.003351926 0.000399907 -0.002495181 14 6 -0.000019765 -0.000073740 -0.000139847 15 1 0.000053344 -0.000000833 -0.000049744 16 1 0.000020389 0.000002737 -0.000035860 17 6 0.000155354 0.000011270 -0.000081708 18 1 0.000109021 -0.000002622 -0.000068855 19 1 0.000017435 0.000009577 -0.000015429 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351926 RMS 0.000956140 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005551330 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 5.18631 # 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 -0.501047 -2.084862 0.620979 2 6 0 -1.288246 -1.497203 -0.302741 3 6 0 -1.583798 -0.052017 -0.282064 4 6 0 -0.923405 0.759703 0.775118 5 6 0 -0.005114 0.052549 1.686774 6 6 0 0.158306 -1.286224 1.645200 7 1 0 -0.304614 -3.155046 0.612895 8 1 0 -1.741319 -2.071691 -1.111913 9 1 0 0.497983 0.666096 2.435413 10 1 0 0.797746 -1.810637 2.354323 11 16 0 1.686110 0.173220 -0.558329 12 8 0 1.914123 1.565621 -0.590168 13 8 0 1.066974 -0.766579 -1.412286 14 6 0 -1.153803 2.073526 0.936249 15 1 0 -1.825130 2.645219 0.311472 16 1 0 -0.677998 2.671811 1.699808 17 6 0 -2.425687 0.477175 -1.185166 18 1 0 -2.686478 1.524972 -1.221185 19 1 0 -2.908228 -0.104144 -1.957441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348438 0.000000 3 C 2.473923 1.475243 0.000000 4 C 2.879878 2.527551 1.487495 0.000000 5 C 2.439343 2.829546 2.525767 1.474598 0.000000 6 C 1.456570 2.435467 2.876202 2.472440 1.349352 7 H 1.088093 2.134096 3.473623 3.966671 3.395819 8 H 2.131048 1.090904 2.189189 3.499524 3.919114 9 H 3.443545 3.920200 3.497739 2.187621 1.090874 10 H 2.183241 3.392579 3.964219 3.473168 2.135806 11 S 3.357582 3.420882 3.289278 2.988580 2.813412 12 O 4.541580 4.440571 3.866151 3.250395 3.340257 13 O 2.886300 2.704064 2.968938 3.328044 3.380017 14 C 4.221099 3.781967 2.487390 1.343569 2.442769 15 H 4.921652 4.221986 2.772292 2.140852 3.453382 16 H 4.880688 4.665114 3.488198 2.138091 2.704343 17 C 3.678374 2.443484 1.343285 2.485837 3.779883 18 H 4.604409 3.454292 2.141202 2.771153 4.220659 19 H 4.045493 2.702404 2.136287 3.486063 4.661858 6 7 8 9 10 6 C 0.000000 7 H 2.184593 0.000000 8 H 3.439071 2.492537 0.000000 9 H 2.133394 4.308928 5.009339 0.000000 10 H 1.089379 2.460733 4.304625 2.496124 0.000000 11 S 3.052818 4.051185 4.134411 3.258383 3.634339 12 O 4.026510 5.353023 5.183099 3.459586 4.616865 13 O 3.231707 3.418683 3.111278 4.145008 3.917893 14 C 3.675889 5.306943 4.660790 2.637565 4.572329 15 H 4.600988 6.003824 4.927706 3.718186 5.559439 16 H 4.045791 5.939113 5.615803 2.438634 4.764299 17 C 4.218716 4.574385 2.640160 4.657481 5.305901 18 H 4.920547 5.562346 3.720383 4.924345 6.004195 19 H 4.876470 4.763762 2.438818 5.611836 5.936132 11 12 13 14 15 11 S 0.000000 12 O 1.411306 0.000000 13 O 1.412725 2.613942 0.000000 14 C 3.729616 3.464114 4.302750 0.000000 15 H 4.381340 3.995059 4.793325 1.080675 0.000000 16 H 4.114747 3.631354 4.955056 1.080444 1.801137 17 C 4.170394 4.513611 3.714456 2.943879 2.702038 18 H 4.624515 4.643852 4.401831 2.702688 2.084685 19 H 4.810653 5.283239 4.066723 4.024139 3.725596 16 17 18 19 16 H 0.000000 17 C 4.024167 0.000000 18 H 3.725780 1.080365 0.000000 19 H 5.104441 1.080364 1.801462 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2365008 0.9673336 0.8498747 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2736033616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000306 -0.000106 0.000194 Rot= 1.000000 0.000067 0.000022 0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.757774327860E-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=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.24D-08 Max=7.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.33D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000871181 -0.000233512 0.000623252 2 6 -0.001800407 -0.000465155 0.001326119 3 6 -0.001041041 -0.000286791 0.000711869 4 6 -0.000892418 -0.000247672 0.000659633 5 6 -0.001210020 -0.000318231 0.000943022 6 6 -0.000534488 -0.000187225 0.000395690 7 1 -0.000066109 -0.000017143 0.000050040 8 1 -0.000229083 -0.000040474 0.000204081 9 1 -0.000133502 -0.000032979 0.000099881 10 1 -0.000015740 -0.000008629 0.000004203 11 16 0.002614982 0.001023299 -0.002701317 12 8 0.000873185 0.000524789 0.000252350 13 8 0.003121405 0.000403921 -0.002321884 14 6 -0.000064382 -0.000083550 -0.000075359 15 1 0.000039705 -0.000002558 -0.000037003 16 1 0.000014155 -0.000000216 -0.000027022 17 6 0.000093053 -0.000024851 -0.000040533 18 1 0.000090897 -0.000007201 -0.000057392 19 1 0.000010990 0.000004180 -0.000009630 ------------------------------------------------------------------- Cartesian Forces: Max 0.003121405 RMS 0.000879324 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.005349008 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.49140 # 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 -0.508524 -2.086896 0.626368 2 6 0 -1.302879 -1.500868 -0.291902 3 6 0 -1.591936 -0.054494 -0.275970 4 6 0 -0.930554 0.757402 0.780399 5 6 0 -0.014889 0.049990 1.694293 6 6 0 0.153667 -1.287739 1.648702 7 1 0 -0.311700 -3.157066 0.618302 8 1 0 -1.764592 -2.077203 -1.094844 9 1 0 0.485816 0.663209 2.444775 10 1 0 0.795983 -1.811857 2.355382 11 16 0 1.694325 0.176344 -0.566645 12 8 0 1.919558 1.568986 -0.588665 13 8 0 1.086343 -0.764082 -1.426816 14 6 0 -1.154572 2.073017 0.935895 15 1 0 -1.822200 2.645561 0.307940 16 1 0 -0.676778 2.672029 1.697645 17 6 0 -2.425376 0.476907 -1.185631 18 1 0 -2.678931 1.526275 -1.226996 19 1 0 -2.907564 -0.104029 -1.958401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348201 0.000000 3 C 2.473591 1.475061 0.000000 4 C 2.879561 2.527497 1.487453 0.000000 5 C 2.439350 2.830026 2.525852 1.474475 0.000000 6 C 1.456818 2.435753 2.876175 2.472264 1.349078 7 H 1.088149 2.133987 3.473425 3.966399 3.395742 8 H 2.130814 1.090897 2.188999 3.499592 3.919910 9 H 3.443603 3.920722 3.497800 2.187493 1.090856 10 H 2.183318 3.392646 3.964151 3.473124 2.135656 11 S 3.376105 3.445542 3.307157 3.007017 2.837115 12 O 4.553830 4.460512 3.881244 3.264375 3.355791 13 O 2.917020 2.745773 3.000190 3.354786 3.408335 14 C 4.221145 3.781816 2.487209 1.343579 2.442679 15 H 4.921717 4.221656 2.772052 2.140886 3.453308 16 H 4.880913 4.665122 3.488065 2.138115 2.704291 17 C 3.678416 2.443429 1.343314 2.485648 3.779771 18 H 4.604415 3.454203 2.141225 2.770853 4.220245 19 H 4.045761 2.702480 2.136330 3.485923 4.661917 6 7 8 9 10 6 C 0.000000 7 H 2.184645 0.000000 8 H 3.439479 2.492362 0.000000 9 H 2.133133 4.308891 5.010299 0.000000 10 H 1.089342 2.460487 4.304766 2.496026 0.000000 11 S 3.070005 4.066923 4.161920 3.281186 3.646670 12 O 4.035475 5.363847 5.208058 3.475314 4.621680 13 O 3.256211 3.444330 3.156315 4.169773 3.935373 14 C 3.676175 5.307077 4.660509 2.637262 4.572948 15 H 4.601363 6.004034 4.927030 3.717892 5.560169 16 H 4.046208 5.939412 5.615740 2.438275 4.765173 17 C 4.218872 4.574665 2.639764 4.657209 5.306069 18 H 4.920562 5.562607 3.720018 4.923659 6.004297 19 H 4.876833 4.764342 2.438346 5.611742 5.936469 11 12 13 14 15 11 S 0.000000 12 O 1.410909 0.000000 13 O 1.412068 2.615330 0.000000 14 C 3.737808 3.468227 4.318939 0.000000 15 H 4.384961 3.995456 4.805692 1.080677 0.000000 16 H 4.120386 3.631099 4.967666 1.080447 1.801103 17 C 4.176771 4.519674 3.732345 2.943362 2.701414 18 H 4.624257 4.642778 4.411684 2.701980 2.083943 19 H 4.815909 5.289259 4.082836 4.023613 3.724857 16 17 18 19 16 H 0.000000 17 C 4.023609 0.000000 18 H 3.724902 1.080359 0.000000 19 H 5.103878 1.080354 1.801421 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2341147 0.9588055 0.8440487 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7886860388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000336 -0.000118 0.000218 Rot= 1.000000 0.000065 0.000019 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.805487375089E-02 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.92D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.13D-08 Max=7.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000875086 -0.000223711 0.000626803 2 6 -0.001602165 -0.000402998 0.001177057 3 6 -0.000928578 -0.000252685 0.000629657 4 6 -0.000793437 -0.000217838 0.000578944 5 6 -0.001051436 -0.000275524 0.000806263 6 6 -0.000557154 -0.000182159 0.000399826 7 1 -0.000072464 -0.000017838 0.000054539 8 1 -0.000199123 -0.000034119 0.000177999 9 1 -0.000110527 -0.000027548 0.000082534 10 1 -0.000023482 -0.000009519 0.000010367 11 16 0.002464181 0.000924548 -0.002477409 12 8 0.000801809 0.000471652 0.000210595 13 8 0.002901075 0.000404972 -0.002154343 14 6 -0.000105422 -0.000089840 -0.000020943 15 1 0.000027511 -0.000003832 -0.000026240 16 1 0.000008122 -0.000002420 -0.000019208 17 6 0.000036706 -0.000051009 -0.000004781 18 1 0.000074560 -0.000010256 -0.000047099 19 1 0.000004912 0.000000124 -0.000004561 ------------------------------------------------------------------- Cartesian Forces: Max 0.002901075 RMS 0.000809200 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 68 Maximum DWI gradient std dev = 0.005082795 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.79648 # 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 -0.516703 -2.089004 0.632235 2 6 0 -1.317076 -1.504363 -0.281386 3 6 0 -1.599867 -0.056872 -0.270089 4 6 0 -0.937498 0.755205 0.785466 5 6 0 -0.024165 0.047541 1.701322 6 6 0 0.148412 -1.289326 1.652553 7 1 0 -0.320077 -3.159266 0.624608 8 1 0 -1.786660 -2.082349 -1.078543 9 1 0 0.474802 0.660510 2.453135 10 1 0 0.793196 -1.813191 2.357114 11 16 0 1.702796 0.179434 -0.574977 12 8 0 1.925019 1.572309 -0.587304 13 8 0 1.105977 -0.761379 -1.441550 14 6 0 -1.155769 2.072370 0.935961 15 1 0 -1.820152 2.645665 0.305256 16 1 0 -0.676113 2.671995 1.696060 17 6 0 -2.425496 0.476399 -1.185792 18 1 0 -2.672278 1.527164 -1.232209 19 1 0 -2.907454 -0.104281 -1.958887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348001 0.000000 3 C 2.473256 1.474899 0.000000 4 C 2.879249 2.527429 1.487413 0.000000 5 C 2.439337 2.830398 2.525906 1.474367 0.000000 6 C 1.457022 2.435984 2.876105 2.472074 1.348841 7 H 1.088201 2.133902 3.473211 3.966128 3.395657 8 H 2.130633 1.090888 2.188845 3.499617 3.920518 9 H 3.443630 3.921110 3.497834 2.187391 1.090836 10 H 2.183373 3.392684 3.964039 3.473045 2.135525 11 S 3.395490 3.470013 3.325113 3.025470 2.860302 12 O 4.566673 4.480030 3.896111 3.278134 3.370763 13 O 2.948943 2.787327 3.031541 3.381630 3.436454 14 C 4.221101 3.781663 2.487057 1.343583 2.442589 15 H 4.921685 4.221369 2.771868 2.140915 3.453233 16 H 4.881009 4.665093 3.487948 2.138127 2.704223 17 C 3.678316 2.443351 1.343336 2.485503 3.779647 18 H 4.604272 3.454097 2.141240 2.770630 4.219880 19 H 4.045828 2.702506 2.136368 3.485816 4.661923 6 7 8 9 10 6 C 0.000000 7 H 2.184681 0.000000 8 H 3.439807 2.492256 0.000000 9 H 2.132914 4.308832 5.011011 0.000000 10 H 1.089306 2.460259 4.304862 2.495955 0.000000 11 S 3.087921 4.083863 4.188740 3.302857 3.659929 12 O 4.045027 5.375592 5.232055 3.489811 4.627335 13 O 3.281636 3.471671 3.200638 4.193892 3.953984 14 C 3.676329 5.307103 4.660251 2.637031 4.573372 15 H 4.601587 6.004118 4.926472 3.717666 5.560675 16 H 4.046455 5.939561 5.615650 2.437999 4.765791 17 C 4.218885 4.574757 2.639470 4.656975 5.306071 18 H 4.920443 5.562665 3.719746 4.923105 6.004225 19 H 4.877002 4.764651 2.438019 5.611639 5.936586 11 12 13 14 15 11 S 0.000000 12 O 1.410544 0.000000 13 O 1.411479 2.616614 0.000000 14 C 3.746670 3.472989 4.335688 0.000000 15 H 4.389563 3.996882 4.818870 1.080676 0.000000 16 H 4.126703 3.631659 4.980814 1.080449 1.801071 17 C 4.183787 4.526167 3.750841 2.942985 2.700995 18 H 4.624889 4.642529 4.422269 2.701483 2.083497 19 H 4.821836 5.295752 4.099639 4.023226 3.724347 16 17 18 19 16 H 0.000000 17 C 4.023189 0.000000 18 H 3.724255 1.080352 0.000000 19 H 5.103452 1.080346 1.801382 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2318467 0.9501871 0.8381295 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3032255674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000366 -0.000128 0.000242 Rot= 1.000000 0.000064 0.000016 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849143654386E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=7.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000867568 -0.000214392 0.000623947 2 6 -0.001422857 -0.000348400 0.001041319 3 6 -0.000825595 -0.000223010 0.000555796 4 6 -0.000704269 -0.000192519 0.000507192 5 6 -0.000913940 -0.000238270 0.000689691 6 6 -0.000571214 -0.000177388 0.000402527 7 1 -0.000076674 -0.000018054 0.000057671 8 1 -0.000172756 -0.000028839 0.000154104 9 1 -0.000090945 -0.000022811 0.000067764 10 1 -0.000029743 -0.000010364 0.000015730 11 16 0.002323976 0.000834179 -0.002276346 12 8 0.000737210 0.000422837 0.000172035 13 8 0.002688945 0.000402522 -0.001992040 14 6 -0.000141329 -0.000093104 0.000023623 15 1 0.000016984 -0.000004735 -0.000017361 16 1 0.000002553 -0.000003981 -0.000012480 17 6 -0.000012362 -0.000068820 0.000025151 18 1 0.000060077 -0.000012066 -0.000038012 19 1 -0.000000492 -0.000002786 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688945 RMS 0.000745119 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004782093 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.10156 # 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 -0.525523 -2.091184 0.638554 2 6 0 -1.330809 -1.507689 -0.271225 3 6 0 -1.607573 -0.059152 -0.264434 4 6 0 -0.944233 0.753106 0.790319 5 6 0 -0.032973 0.045197 1.707898 6 6 0 0.142562 -1.290989 1.656766 7 1 0 -0.329641 -3.161636 0.631760 8 1 0 -1.807499 -2.087134 -1.063071 9 1 0 0.464880 0.658003 2.460554 10 1 0 0.789402 -1.814653 2.359537 11 16 0 1.711527 0.182482 -0.583333 12 8 0 1.930510 1.575582 -0.586101 13 8 0 1.125799 -0.758479 -1.456425 14 6 0 -1.157408 2.071597 0.936431 15 1 0 -1.818983 2.645541 0.303374 16 1 0 -0.676045 2.671735 1.695049 17 6 0 -2.426051 0.475687 -1.185648 18 1 0 -2.666531 1.527685 -1.236803 19 1 0 -2.907912 -0.104843 -1.958906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347831 0.000000 3 C 2.472928 1.474755 0.000000 4 C 2.878947 2.527352 1.487376 0.000000 5 C 2.439309 2.830682 2.525935 1.474273 0.000000 6 C 1.457191 2.436171 2.876005 2.471878 1.348637 7 H 1.088248 2.133836 3.472993 3.965862 3.395565 8 H 2.130494 1.090876 2.188721 3.499606 3.920975 9 H 3.443634 3.921395 3.497847 2.187311 1.090816 10 H 2.183411 3.392703 3.963900 3.472942 2.135411 11 S 3.415693 3.494266 3.343129 3.043943 2.883030 12 O 4.580071 4.499100 3.910736 3.291678 3.385228 13 O 2.981929 2.828592 3.062878 3.408486 3.464330 14 C 4.220990 3.781506 2.486929 1.343582 2.442501 15 H 4.921580 4.221113 2.771726 2.140938 3.453159 16 H 4.881007 4.665033 3.487845 2.138130 2.704146 17 C 3.678117 2.443257 1.343352 2.485396 3.779518 18 H 4.604029 3.453982 2.141248 2.770470 4.219557 19 H 4.045754 2.702499 2.136400 3.485735 4.661892 6 7 8 9 10 6 C 0.000000 7 H 2.184704 0.000000 8 H 3.440072 2.492202 0.000000 9 H 2.132730 4.308758 5.011528 0.000000 10 H 1.089272 2.460048 4.304926 2.495906 0.000000 11 S 3.106575 4.101943 4.214837 3.323477 3.674145 12 O 4.055174 5.388199 5.255064 3.503160 4.633854 13 O 3.307911 3.500568 3.244115 4.217340 3.973692 14 C 3.676383 5.307047 4.660007 2.636858 4.573647 15 H 4.601695 6.004105 4.926004 3.717494 5.561008 16 H 4.046575 5.939595 5.615536 2.437791 4.766210 17 C 4.218796 4.574716 2.639258 4.656771 5.305953 18 H 4.920230 5.562581 3.719547 4.922655 6.004029 19 H 4.877030 4.764768 2.437808 5.611532 5.936543 11 12 13 14 15 11 S 0.000000 12 O 1.410209 0.000000 13 O 1.410948 2.617798 0.000000 14 C 3.756225 3.478415 4.352944 0.000000 15 H 4.395158 3.999335 4.832803 1.080673 0.000000 16 H 4.133752 3.633088 4.994477 1.080452 1.801042 17 C 4.191457 4.533085 3.769897 2.942721 2.700738 18 H 4.626444 4.643112 4.433570 2.701155 2.083287 19 H 4.828455 5.302712 4.117105 4.022951 3.724016 16 17 18 19 16 H 0.000000 17 C 4.022880 0.000000 18 H 3.723793 1.080346 0.000000 19 H 5.103137 1.080339 1.801346 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2296871 0.9414978 0.8321264 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8178445484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000396 -0.000137 0.000266 Rot= 1.000000 0.000062 0.000014 0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.889128291772E-02 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.93D-08 Max=7.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000849264 -0.000204774 0.000614144 2 6 -0.001261344 -0.000300926 0.000918903 3 6 -0.000732633 -0.000197271 0.000490260 4 6 -0.000625380 -0.000171013 0.000444599 5 6 -0.000796726 -0.000206539 0.000592103 6 6 -0.000577011 -0.000172051 0.000402916 7 1 -0.000078838 -0.000017755 0.000059379 8 1 -0.000149651 -0.000024478 0.000132557 9 1 -0.000074735 -0.000018867 0.000055472 10 1 -0.000034594 -0.000011038 0.000020210 11 16 0.002193272 0.000752078 -0.002096002 12 8 0.000679019 0.000378064 0.000136599 13 8 0.002484018 0.000396430 -0.001835248 14 6 -0.000171042 -0.000093915 0.000058927 15 1 0.000008233 -0.000005341 -0.000010227 16 1 -0.000002369 -0.000005010 -0.000006832 17 6 -0.000053412 -0.000079928 0.000049285 18 1 0.000047483 -0.000012915 -0.000030135 19 1 -0.000005025 -0.000004753 0.000003090 ------------------------------------------------------------------- Cartesian Forces: Max 0.002484018 RMS 0.000686448 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.004475763 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 6.40664 # 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 -0.534906 -2.093427 0.645279 2 6 0 -1.344061 -1.510851 -0.261437 3 6 0 -1.615047 -0.061339 -0.259004 4 6 0 -0.950768 0.751095 0.794971 5 6 0 -0.041365 0.042953 1.714077 6 6 0 0.136148 -1.292731 1.661341 7 1 0 -0.340253 -3.164154 0.639675 8 1 0 -1.827111 -2.091571 -1.048462 9 1 0 0.455939 0.655680 2.467132 10 1 0 0.784639 -1.816246 2.362650 11 16 0 1.720524 0.185482 -0.591725 12 8 0 1.936037 1.578797 -0.585071 13 8 0 1.145723 -0.755395 -1.471372 14 6 0 -1.159485 2.070710 0.937280 15 1 0 -1.818656 2.645210 0.302230 16 1 0 -0.676594 2.671275 1.694591 17 6 0 -2.427032 0.474804 -1.185210 18 1 0 -2.661679 1.527889 -1.240776 19 1 0 -2.908927 -0.105660 -1.958487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347687 0.000000 3 C 2.472613 1.474627 0.000000 4 C 2.878655 2.527267 1.487340 0.000000 5 C 2.439269 2.830898 2.525946 1.474190 0.000000 6 C 1.457329 2.436323 2.875888 2.471681 1.348460 7 H 1.088291 2.133786 3.472778 3.965604 3.395469 8 H 2.130389 1.090863 2.188620 3.499568 3.921315 9 H 3.443620 3.921600 3.497845 2.187247 1.090797 10 H 2.183436 3.392707 3.963744 3.472822 2.135310 11 S 3.436651 3.518284 3.361199 3.062457 2.905390 12 O 4.593969 4.517711 3.925120 3.305035 3.399268 13 O 3.015801 2.869440 3.094092 3.435273 3.491937 14 C 4.220830 3.781346 2.486819 1.343577 2.442418 15 H 4.921420 4.220877 2.771614 2.140956 3.453088 16 H 4.880934 4.664948 3.487751 2.138125 2.704066 17 C 3.677859 2.443156 1.343364 2.485319 3.779388 18 H 4.603726 3.453862 2.141252 2.770359 4.219270 19 H 4.045589 2.702471 2.136430 3.485677 4.661837 6 7 8 9 10 6 C 0.000000 7 H 2.184715 0.000000 8 H 3.440285 2.492186 0.000000 9 H 2.132575 4.308672 5.011897 0.000000 10 H 1.089240 2.459853 4.304966 2.495873 0.000000 11 S 3.125967 4.121069 4.240200 3.343183 3.689326 12 O 4.065912 5.401581 5.277084 3.515506 4.641238 13 O 3.334945 3.530831 3.286634 4.240136 3.994435 14 C 3.676366 5.306931 4.659773 2.636731 4.573809 15 H 4.601719 6.004019 4.925600 3.717366 5.561210 16 H 4.046604 5.939546 5.615401 2.437637 4.766482 17 C 4.218640 4.574590 2.639107 4.656591 5.305757 18 H 4.919961 5.562408 3.719406 4.922283 6.003751 19 H 4.876963 4.764758 2.437686 5.611423 5.936393 11 12 13 14 15 11 S 0.000000 12 O 1.409899 0.000000 13 O 1.410470 2.618889 0.000000 14 C 3.766483 3.484508 4.370637 0.000000 15 H 4.401728 4.002782 4.847404 1.080668 0.000000 16 H 4.141568 3.635411 5.008616 1.080454 1.801014 17 C 4.199780 4.540412 3.789441 2.942542 2.700603 18 H 4.628933 4.644517 4.445545 2.700957 2.083257 19 H 4.835764 5.310117 4.135169 4.022760 3.723817 16 17 18 19 16 H 0.000000 17 C 4.022657 0.000000 18 H 3.723476 1.080340 0.000000 19 H 5.102907 1.080333 1.801311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2276261 0.9327568 0.8260500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3331575078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000425 -0.000144 0.000288 Rot= 1.000000 0.000060 0.000012 0.000054 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.925781190966E-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=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.79D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.84D-08 Max=7.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=2.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000821374 -0.000194386 0.000597461 2 6 -0.001116443 -0.000260026 0.000809487 3 6 -0.000649810 -0.000174969 0.000432743 4 6 -0.000556726 -0.000152648 0.000391007 5 6 -0.000698562 -0.000180057 0.000511980 6 6 -0.000575233 -0.000165643 0.000400523 7 1 -0.000079125 -0.000016982 0.000059702 8 1 -0.000129477 -0.000020886 0.000113419 9 1 -0.000061727 -0.000015722 0.000045501 10 1 -0.000038138 -0.000011469 0.000023772 11 16 0.002071155 0.000677900 -0.001934072 12 8 0.000626711 0.000337043 0.000104122 13 8 0.002286165 0.000386892 -0.001684742 14 6 -0.000194069 -0.000092810 0.000085799 15 1 0.000001275 -0.000005706 -0.000004672 16 1 -0.000006531 -0.000005628 -0.000002214 17 6 -0.000086225 -0.000085859 0.000067927 18 1 0.000036729 -0.000013065 -0.000023420 19 1 -0.000008595 -0.000005980 0.000005679 ------------------------------------------------------------------- Cartesian Forces: Max 0.002286165 RMS 0.000632619 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 = 0.004186782 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 6.71173 # 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 -0.544759 -2.095723 0.652354 2 6 0 -1.356826 -1.513857 -0.252030 3 6 0 -1.622296 -0.063440 -0.253789 4 6 0 -0.957130 0.749162 0.799449 5 6 0 -0.049415 0.040796 1.719934 6 6 0 0.129209 -1.294548 1.666271 7 1 0 -0.351745 -3.166792 0.648246 8 1 0 -1.845520 -2.095680 -1.034727 9 1 0 0.447822 0.653523 2.473004 10 1 0 0.778962 -1.817967 2.366435 11 16 0 1.729792 0.188432 -0.600168 12 8 0 1.941609 1.581948 -0.584231 13 8 0 1.165665 -0.752142 -1.486330 14 6 0 -1.161985 2.069724 0.938480 15 1 0 -1.819102 2.644695 0.301741 16 1 0 -0.677757 2.670642 1.694658 17 6 0 -2.428416 0.473784 -1.184493 18 1 0 -2.657691 1.527822 -1.244142 19 1 0 -2.910457 -0.106677 -1.957672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347565 0.000000 3 C 2.472317 1.474512 0.000000 4 C 2.878377 2.527176 1.487306 0.000000 5 C 2.439222 2.831062 2.525946 1.474117 0.000000 6 C 1.457444 2.436448 2.875765 2.471489 1.348306 7 H 1.088330 2.133748 3.472573 3.965356 3.395370 8 H 2.130310 1.090850 2.188536 3.499509 3.921566 9 H 3.443593 3.921747 3.497832 2.187195 1.090777 10 H 2.183451 3.392703 3.963581 3.472695 2.135222 11 S 3.458288 3.542062 3.379336 3.081054 2.927499 12 O 4.608300 4.535862 3.939279 3.318251 3.412991 13 O 3.050365 2.909754 3.125090 3.461929 3.519275 14 C 4.220638 3.781182 2.486722 1.343570 2.442342 15 H 4.921223 4.220653 2.771523 2.140971 3.453021 16 H 4.880812 4.664844 3.487665 2.138115 2.703987 17 C 3.677572 2.443053 1.343373 2.485265 3.779262 18 H 4.603396 3.453744 2.141251 2.770286 4.219016 19 H 4.045376 2.702433 2.136457 3.485637 4.661770 6 7 8 9 10 6 C 0.000000 7 H 2.184718 0.000000 8 H 3.440459 2.492197 0.000000 9 H 2.132442 4.308579 5.012156 0.000000 10 H 1.089209 2.459675 4.304989 2.495851 0.000000 11 S 3.146084 4.141119 4.264841 3.362164 3.705462 12 O 4.077227 5.415627 5.298136 3.527047 4.649473 13 O 3.362639 3.562230 3.328104 4.262337 4.016132 14 C 3.676301 5.306772 4.659545 2.636640 4.573891 15 H 4.601683 6.003881 4.925241 3.717270 5.561317 16 H 4.046570 5.939436 5.615251 2.437523 4.766647 17 C 4.218448 4.574417 2.639004 4.656430 5.305515 18 H 4.919663 5.562187 3.719306 4.921970 6.003429 19 H 4.876841 4.764675 2.437632 5.611313 5.936180 11 12 13 14 15 11 S 0.000000 12 O 1.409612 0.000000 13 O 1.410036 2.619895 0.000000 14 C 3.777442 3.491256 4.388688 0.000000 15 H 4.409230 4.007159 4.862564 1.080662 0.000000 16 H 4.150167 3.638636 5.023180 1.080456 1.800989 17 C 4.208747 4.548128 3.809385 2.942429 2.700557 18 H 4.632350 4.646717 4.458132 2.700858 2.083361 19 H 4.843740 5.317927 4.153740 4.022633 3.723715 16 17 18 19 16 H 0.000000 17 C 4.022500 0.000000 18 H 3.723268 1.080334 0.000000 19 H 5.102742 1.080326 1.801278 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2256534 0.9239815 0.8199111 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8496960701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000452 -0.000149 0.000308 Rot= 1.000000 0.000057 0.000010 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.959401128921E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.45D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.75D-08 Max=7.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000785414 -0.000183052 0.000574532 2 6 -0.000986942 -0.000225023 0.000712431 3 6 -0.000576836 -0.000155625 0.000382761 4 6 -0.000497872 -0.000136855 0.000345913 5 6 -0.000617797 -0.000158298 0.000447517 6 6 -0.000566882 -0.000158025 0.000395244 7 1 -0.000077772 -0.000015837 0.000058763 8 1 -0.000111906 -0.000017930 0.000096649 9 1 -0.000051627 -0.000013306 0.000037671 10 1 -0.000040513 -0.000011625 0.000026442 11 16 0.001956828 0.000611129 -0.001788266 12 8 0.000579689 0.000299516 0.000074404 13 8 0.002095881 0.000374324 -0.001541588 14 6 -0.000210407 -0.000090250 0.000105231 15 1 -0.000003977 -0.000005882 -0.000000511 16 1 -0.000009901 -0.000005931 0.000001459 17 6 -0.000111067 -0.000087943 0.000081610 18 1 0.000027716 -0.000012734 -0.000017784 19 1 -0.000011202 -0.000006652 0.000007523 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095881 RMS 0.000583151 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.003928641 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.01683 # 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 -0.554984 -2.098054 0.659717 2 6 0 -1.369106 -1.516716 -0.243002 3 6 0 -1.629333 -0.065464 -0.248772 4 6 0 -0.963353 0.747295 0.803787 5 6 0 -0.057214 0.038711 1.725551 6 6 0 0.121788 -1.296431 1.671546 7 1 0 -0.363934 -3.169517 0.657349 8 1 0 -1.862767 -2.099483 -1.021853 9 1 0 0.440343 0.651503 2.478329 10 1 0 0.772436 -1.819805 2.370865 11 16 0 1.739338 0.191328 -0.608677 12 8 0 1.947236 1.585030 -0.583598 13 8 0 1.185539 -0.748736 -1.501244 14 6 0 -1.164878 2.068655 0.939995 15 1 0 -1.820230 2.644025 0.301811 16 1 0 -0.679511 2.669864 1.695213 17 6 0 -2.430171 0.472654 -1.183520 18 1 0 -2.654518 1.527526 -1.246930 19 1 0 -2.912446 -0.107849 -1.956513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347460 0.000000 3 C 2.472043 1.474409 0.000000 4 C 2.878112 2.527082 1.487274 0.000000 5 C 2.439169 2.831186 2.525938 1.474052 0.000000 6 C 1.457539 2.436552 2.875643 2.471305 1.348170 7 H 1.088365 2.133718 3.472381 3.965118 3.395270 8 H 2.130252 1.090838 2.188465 3.499435 3.921750 9 H 3.443558 3.921852 3.497810 2.187152 1.090757 10 H 2.183460 3.392693 3.963421 3.472564 2.135143 11 S 3.480518 3.565607 3.397560 3.099789 2.949493 12 O 4.622990 4.553565 3.953237 3.331391 3.426527 13 O 3.085422 2.949437 3.155796 3.488412 3.546366 14 C 4.220425 3.781015 2.486634 1.343562 2.442272 15 H 4.921001 4.220438 2.771446 2.140982 3.452959 16 H 4.880655 4.664725 3.487585 2.138101 2.703911 17 C 3.677279 2.442954 1.343379 2.485231 3.779144 18 H 4.603061 3.453630 2.141248 2.770242 4.218792 19 H 4.045145 2.702392 2.136482 3.485612 4.661698 6 7 8 9 10 6 C 0.000000 7 H 2.184714 0.000000 8 H 3.440603 2.492225 0.000000 9 H 2.132327 4.308482 5.012336 0.000000 10 H 1.089179 2.459511 4.305003 2.495836 0.000000 11 S 3.166909 4.161953 4.288786 3.380644 3.722530 12 O 4.089101 5.430209 5.318254 3.538021 4.658531 13 O 3.390890 3.594519 3.368457 4.284039 4.038697 14 C 3.676204 5.306585 4.659321 2.636575 4.573915 15 H 4.601608 6.003705 4.924913 3.717199 5.561357 16 H 4.046496 5.939285 5.615087 2.437442 4.766737 17 C 4.218241 4.574225 2.638934 4.656284 5.305254 18 H 4.919361 5.561948 3.719237 4.921701 6.003090 19 H 4.876691 4.764556 2.437626 5.611206 5.935937 11 12 13 14 15 11 S 0.000000 12 O 1.409345 0.000000 13 O 1.409642 2.620825 0.000000 14 C 3.789091 3.498640 4.407018 0.000000 15 H 4.417605 4.012383 4.878164 1.080655 0.000000 16 H 4.159552 3.642752 5.038112 1.080456 1.800965 17 C 4.218340 4.556203 3.829635 2.942364 2.700573 18 H 4.636675 4.649672 4.471251 2.700832 2.083556 19 H 4.852346 5.326091 4.172707 4.022552 3.723678 16 17 18 19 16 H 0.000000 17 C 4.022393 0.000000 18 H 3.723143 1.080328 0.000000 19 H 5.102626 1.080320 1.801246 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2237588 0.9151868 0.8137204 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3678689176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000476 -0.000153 0.000326 Rot= 1.000000 0.000055 0.000010 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.990252160329E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.36D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.67D-08 Max=6.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-09 Max=2.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000743188 -0.000170866 0.000546397 2 6 -0.000871510 -0.000195179 0.000626827 3 6 -0.000513081 -0.000138794 0.000339670 4 6 -0.000448041 -0.000123166 0.000308559 5 6 -0.000552513 -0.000140556 0.000396751 6 6 -0.000553104 -0.000149324 0.000387314 7 1 -0.000075044 -0.000014453 0.000056746 8 1 -0.000096628 -0.000015488 0.000082116 9 1 -0.000044070 -0.000011496 0.000031766 10 1 -0.000041884 -0.000011520 0.000028301 11 16 0.001849559 0.000551111 -0.001656501 12 8 0.000537350 0.000265272 0.000047282 13 8 0.001914038 0.000359286 -0.001406898 14 6 -0.000220474 -0.000086612 0.000118304 15 1 -0.000007688 -0.000005898 0.000002448 16 1 -0.000012498 -0.000006005 0.000004294 17 6 -0.000128604 -0.000087291 0.000091028 18 1 0.000020285 -0.000012104 -0.000013116 19 1 -0.000012903 -0.000006918 0.000008713 ------------------------------------------------------------------- Cartesian Forces: Max 0.001914038 RMS 0.000537657 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003706107 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.32193 # 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 -0.565481 -2.100403 0.667300 2 6 0 -1.380907 -1.519435 -0.234346 3 6 0 -1.636178 -0.067417 -0.243928 4 6 0 -0.969483 0.745483 0.808026 5 6 0 -0.064859 0.036685 1.731021 6 6 0 0.113926 -1.298370 1.677151 7 1 0 -0.376630 -3.172290 0.666848 8 1 0 -1.878898 -2.103005 -1.009815 9 1 0 0.433295 0.649588 2.483283 10 1 0 0.765131 -1.821747 2.375906 11 16 0 1.749168 0.194167 -0.617269 12 8 0 1.952928 1.588037 -0.583187 13 8 0 1.205270 -0.745193 -1.516073 14 6 0 -1.168129 2.067519 0.941791 15 1 0 -1.821931 2.643232 0.302339 16 1 0 -0.681822 2.668965 1.696213 17 6 0 -2.432259 0.471438 -1.182315 18 1 0 -2.652102 1.527040 -1.249173 19 1 0 -2.914821 -0.109136 -1.955066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347371 0.000000 3 C 2.471792 1.474317 0.000000 4 C 2.877861 2.526987 1.487244 0.000000 5 C 2.439112 2.831282 2.525926 1.473994 0.000000 6 C 1.457618 2.436641 2.875526 2.471131 1.348050 7 H 1.088397 2.133695 3.472205 3.964890 3.395171 8 H 2.130208 1.090826 2.188404 3.499352 3.921886 9 H 3.443515 3.921926 3.497784 2.187114 1.090737 10 H 2.183463 3.392681 3.963267 3.472435 2.135071 11 S 3.503251 3.588933 3.415901 3.118730 2.971525 12 O 4.637961 4.570835 3.967027 3.344526 3.440017 13 O 3.120780 2.988409 3.186151 3.514697 3.573259 14 C 4.220202 3.780848 2.486554 1.343552 2.442208 15 H 4.920765 4.220229 2.771377 2.140990 3.452901 16 H 4.880478 4.664598 3.487510 2.138085 2.703841 17 C 3.676996 2.442859 1.343384 2.485211 3.779037 18 H 4.602738 3.453523 2.141242 2.770218 4.218595 19 H 4.044915 2.702352 2.136507 3.485597 4.661628 6 7 8 9 10 6 C 0.000000 7 H 2.184704 0.000000 8 H 3.440723 2.492264 0.000000 9 H 2.132226 4.308383 5.012459 0.000000 10 H 1.089151 2.459362 4.305009 2.495825 0.000000 11 S 3.188424 4.183421 4.312071 3.398876 3.740499 12 O 4.101512 5.445194 5.337480 3.548691 4.668374 13 O 3.419607 3.627444 3.407644 4.305370 4.062042 14 C 3.676089 5.306380 4.659102 2.636530 4.573901 15 H 4.601508 6.003504 4.924608 3.717147 5.561350 16 H 4.046397 5.939107 5.614916 2.437386 4.766776 17 C 4.218036 4.574032 2.638887 4.656152 5.304992 18 H 4.919068 5.561710 3.719189 4.921466 6.002754 19 H 4.876534 4.764426 2.437652 5.611104 5.935688 11 12 13 14 15 11 S 0.000000 12 O 1.409096 0.000000 13 O 1.409280 2.621684 0.000000 14 C 3.801413 3.506631 4.425547 0.000000 15 H 4.426776 4.018352 4.894077 1.080648 0.000000 16 H 4.169717 3.647736 5.053352 1.080456 1.800943 17 C 4.228533 4.564605 3.850091 2.942333 2.700627 18 H 4.641879 4.653339 4.484819 2.700855 2.083809 19 H 4.861531 5.334550 4.191948 4.022504 3.723683 16 17 18 19 16 H 0.000000 17 C 4.022322 0.000000 18 H 3.723076 1.080323 0.000000 19 H 5.102545 1.080313 1.801216 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2219319 0.9063854 0.8074877 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8879527270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000498 -0.000156 0.000343 Rot= 1.000000 0.000052 0.000010 0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101857082390E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.58D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.14D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000696483 -0.000158061 0.000514356 2 6 -0.000768802 -0.000169776 0.000551604 3 6 -0.000457663 -0.000124057 0.000302737 4 6 -0.000406205 -0.000111195 0.000278033 5 6 -0.000500597 -0.000126063 0.000357623 6 6 -0.000535200 -0.000139868 0.000377207 7 1 -0.000071243 -0.000012963 0.000053885 8 1 -0.000083336 -0.000013467 0.000069607 9 1 -0.000038648 -0.000010154 0.000027548 10 1 -0.000042433 -0.000011192 0.000029456 11 16 0.001748606 0.000497251 -0.001537068 12 8 0.000499136 0.000234013 0.000022660 13 8 0.001741691 0.000342399 -0.001281582 14 6 -0.000225016 -0.000082187 0.000126132 15 1 -0.000010063 -0.000005788 0.000004399 16 1 -0.000014402 -0.000005913 0.000006415 17 6 -0.000139774 -0.000084776 0.000096915 18 1 0.000014247 -0.000011295 -0.000009285 19 1 -0.000013814 -0.000006908 0.000009356 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748606 RMS 0.000495834 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003518487 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.62704 # 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 -0.576150 -2.102751 0.675038 2 6 0 -1.392236 -1.522024 -0.226051 3 6 0 -1.642854 -0.069309 -0.239230 4 6 0 -0.975564 0.743717 0.812211 5 6 0 -0.072455 0.034701 1.736439 6 6 0 0.105664 -1.300355 1.683072 7 1 0 -0.389644 -3.175077 0.676611 8 1 0 -1.893960 -2.106270 -0.998584 9 1 0 0.426463 0.647746 2.488050 10 1 0 0.757113 -1.823775 2.381524 11 16 0 1.759289 0.196946 -0.625959 12 8 0 1.958696 1.590964 -0.583015 13 8 0 1.224788 -0.741527 -1.530785 14 6 0 -1.171701 2.066332 0.943831 15 1 0 -1.824089 2.642347 0.303222 16 1 0 -0.684651 2.667970 1.697618 17 6 0 -2.434640 0.470157 -1.180900 18 1 0 -2.650384 1.526396 -1.250907 19 1 0 -2.917502 -0.110504 -1.953387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347294 0.000000 3 C 2.471564 1.474234 0.000000 4 C 2.877625 2.526892 1.487217 0.000000 5 C 2.439053 2.831357 2.525913 1.473942 0.000000 6 C 1.457683 2.436717 2.875418 2.470967 1.347942 7 H 1.088425 2.133675 3.472044 3.964673 3.395072 8 H 2.130175 1.090815 2.188351 3.499265 3.921987 9 H 3.443468 3.921978 3.497755 2.187081 1.090716 10 H 2.183463 3.392669 3.963123 3.472308 2.135006 11 S 3.526397 3.612049 3.434389 3.137946 2.993749 12 O 4.653135 4.587686 3.980686 3.357732 3.453607 13 O 3.156258 3.026603 3.216110 3.540781 3.600017 14 C 4.219974 3.780683 2.486480 1.343542 2.442149 15 H 4.920524 4.220026 2.771314 2.140996 3.452847 16 H 4.880289 4.664465 3.487439 2.138067 2.703775 17 C 3.676731 2.442771 1.343389 2.485202 3.778943 18 H 4.602436 3.453424 2.141234 2.770211 4.218425 19 H 4.044700 2.702317 2.136530 3.485592 4.661565 6 7 8 9 10 6 C 0.000000 7 H 2.184691 0.000000 8 H 3.440824 2.492307 0.000000 9 H 2.132134 4.308284 5.012542 0.000000 10 H 1.089123 2.459226 4.305011 2.495815 0.000000 11 S 3.210609 4.205371 4.334730 3.417118 3.759338 12 O 4.114438 5.460449 5.355856 3.559331 4.678967 13 O 3.448710 3.660759 3.445628 4.326481 4.086091 14 C 3.675965 5.306165 4.658889 2.636498 4.573862 15 H 4.601395 6.003288 4.924322 3.717107 5.561312 16 H 4.046284 5.938912 5.614740 2.437347 4.766779 17 C 4.217842 4.573848 2.638854 4.656033 5.304741 18 H 4.918796 5.561485 3.719154 4.921261 6.002436 19 H 4.876383 4.764301 2.437697 5.611007 5.935448 11 12 13 14 15 11 S 0.000000 12 O 1.408862 0.000000 13 O 1.408948 2.622480 0.000000 14 C 3.814386 3.515198 4.444205 0.000000 15 H 4.436661 4.024958 4.910177 1.080640 0.000000 16 H 4.180647 3.653562 5.068848 1.080454 1.800921 17 C 4.239298 4.573301 3.870661 2.942325 2.700704 18 H 4.647926 4.657668 4.498752 2.700910 2.084090 19 H 4.871239 5.343241 4.211336 4.022476 3.723712 16 17 18 19 16 H 0.000000 17 C 4.022277 0.000000 18 H 3.723050 1.080318 0.000000 19 H 5.102488 1.080305 1.801186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2201618 0.8975875 0.8012223 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4101166470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000516 -0.000157 0.000357 Rot= 1.000000 0.000050 0.000010 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104457283035E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=3.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.50D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.13D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=2.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000647057 -0.000144967 0.000479805 2 6 -0.000677428 -0.000148095 0.000485577 3 6 -0.000409554 -0.000111077 0.000271195 4 6 -0.000371225 -0.000100642 0.000253321 5 6 -0.000459890 -0.000114092 0.000328122 6 6 -0.000514451 -0.000130036 0.000365548 7 1 -0.000066657 -0.000011484 0.000050408 8 1 -0.000071753 -0.000011787 0.000058885 9 1 -0.000034953 -0.000009141 0.000024755 10 1 -0.000042346 -0.000010695 0.000030049 11 16 0.001653288 0.000448877 -0.001428532 12 8 0.000464536 0.000205548 0.000000486 13 8 0.001579830 0.000324263 -0.001166322 14 6 -0.000224948 -0.000077218 0.000129783 15 1 -0.000011344 -0.000005571 0.000005539 16 1 -0.000015703 -0.000005703 0.000007944 17 6 -0.000145663 -0.000081068 0.000100033 18 1 0.000009394 -0.000010395 -0.000006162 19 1 -0.000014073 -0.000006716 0.000009565 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653288 RMS 0.000457443 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 90 Maximum DWI gradient std dev = 0.003361111 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.93215 # 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 -0.586895 -2.105081 0.682868 2 6 0 -1.403096 -1.524491 -0.218106 3 6 0 -1.649382 -0.071145 -0.234650 4 6 0 -0.981642 0.741987 0.816386 5 6 0 -0.080105 0.032746 1.741900 6 6 0 0.097036 -1.302373 1.689297 7 1 0 -0.402795 -3.177843 0.686509 8 1 0 -1.907989 -2.109298 -0.988131 9 1 0 0.419633 0.645944 2.492810 10 1 0 0.748441 -1.825871 2.387690 11 16 0 1.769701 0.199662 -0.634761 12 8 0 1.964549 1.593805 -0.583096 13 8 0 1.244035 -0.737753 -1.545364 14 6 0 -1.175550 2.065111 0.946083 15 1 0 -1.826586 2.641402 0.304362 16 1 0 -0.687954 2.666902 1.699390 17 6 0 -2.437273 0.468829 -1.179298 18 1 0 -2.649306 1.525620 -1.252165 19 1 0 -2.920411 -0.111926 -1.951531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347228 0.000000 3 C 2.471358 1.474159 0.000000 4 C 2.877403 2.526800 1.487192 0.000000 5 C 2.438993 2.831415 2.525901 1.473895 0.000000 6 C 1.457739 2.436785 2.875321 2.470815 1.347845 7 H 1.088451 2.133659 3.471899 3.964467 3.394975 8 H 2.130151 1.090804 2.188304 3.499175 3.922063 9 H 3.443417 3.922014 3.497725 2.187051 1.090695 10 H 2.183460 3.392656 3.962990 3.472187 2.134945 11 S 3.549863 3.634962 3.453050 3.157504 3.016316 12 O 4.668436 4.604131 3.994243 3.371082 3.467438 13 O 3.191693 3.063963 3.245643 3.566670 3.626723 14 C 4.219750 3.780523 2.486411 1.343532 2.442096 15 H 4.920284 4.219832 2.771254 2.140999 3.452796 16 H 4.880097 4.664332 3.487372 2.138048 2.703714 17 C 3.676489 2.442690 1.343392 2.485203 3.778863 18 H 4.602160 3.453331 2.141225 2.770214 4.218280 19 H 4.044505 2.702285 2.136553 3.485593 4.661513 6 7 8 9 10 6 C 0.000000 7 H 2.184675 0.000000 8 H 3.440912 2.492351 0.000000 9 H 2.132050 4.308185 5.012597 0.000000 10 H 1.089097 2.459103 4.305011 2.495804 0.000000 11 S 3.233444 4.227651 4.356784 3.435629 3.779016 12 O 4.127860 5.475841 5.373414 3.570211 4.690275 13 O 3.478136 3.694230 3.482370 4.347539 4.110781 14 C 3.675838 5.305949 4.658684 2.636476 4.573807 15 H 4.601275 6.003068 4.924055 3.717077 5.561255 16 H 4.046165 5.938711 5.614565 2.437321 4.766760 17 C 4.217667 4.573680 2.638830 4.655927 5.304510 18 H 4.918550 5.561280 3.719126 4.921082 6.002143 19 H 4.876247 4.764188 2.437751 5.610920 5.935227 11 12 13 14 15 11 S 0.000000 12 O 1.408641 0.000000 13 O 1.408641 2.623216 0.000000 14 C 3.827985 3.524308 4.462931 0.000000 15 H 4.447171 4.032090 4.926347 1.080632 0.000000 16 H 4.192326 3.660199 5.084554 1.080451 1.800900 17 C 4.250600 4.582256 3.891256 2.942330 2.700789 18 H 4.654780 4.662613 4.512974 2.700981 2.084373 19 H 4.881406 5.352100 4.230750 4.022462 3.723751 16 17 18 19 16 H 0.000000 17 C 4.022250 0.000000 18 H 3.723050 1.080313 0.000000 19 H 5.102449 1.080298 1.801158 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2184379 0.8888027 0.7949334 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9344639391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000531 -0.000158 0.000370 Rot= 1.000000 0.000047 0.000011 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106845829912E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.42D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=2.45D-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 -0.000596520 -0.000131917 0.000444080 2 6 -0.000596019 -0.000129500 0.000427567 3 6 -0.000367695 -0.000099571 0.000244263 4 6 -0.000341935 -0.000091257 0.000233431 5 6 -0.000428319 -0.000104011 0.000306339 6 6 -0.000492047 -0.000120192 0.000353010 7 1 -0.000061570 -0.000010106 0.000046547 8 1 -0.000061615 -0.000010382 0.000049697 9 1 -0.000032592 -0.000008344 0.000023114 10 1 -0.000041806 -0.000010086 0.000030221 11 16 0.001562935 0.000405372 -0.001329740 12 8 0.000433116 0.000179670 -0.000019275 13 8 0.001429279 0.000305444 -0.001061453 14 6 -0.000221246 -0.000071897 0.000130244 15 1 -0.000011757 -0.000005284 0.000006057 16 1 -0.000016510 -0.000005411 0.000008994 17 6 -0.000147396 -0.000076653 0.000101077 18 1 0.000005520 -0.000009461 -0.000003621 19 1 -0.000013824 -0.000006415 0.000009449 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562935 RMS 0.000422280 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.003230001 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.23726 # 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 -0.597629 -2.107375 0.690732 2 6 0 -1.413483 -1.526840 -0.210504 3 6 0 -1.655779 -0.072931 -0.230165 4 6 0 -0.987760 0.740288 0.820595 5 6 0 -0.087905 0.030808 1.747494 6 6 0 0.088070 -1.304412 1.695821 7 1 0 -0.415914 -3.180558 0.696421 8 1 0 -1.921006 -2.112107 -0.978434 9 1 0 0.412607 0.644154 2.497735 10 1 0 0.739161 -1.828020 2.394384 11 16 0 1.780401 0.202310 -0.643687 12 8 0 1.970494 1.596555 -0.583444 13 8 0 1.262960 -0.733886 -1.559800 14 6 0 -1.179639 2.063870 0.948517 15 1 0 -1.829310 2.640426 0.305664 16 1 0 -0.691690 2.665781 1.701494 17 6 0 -2.440118 0.467466 -1.177527 18 1 0 -2.648818 1.524735 -1.252973 19 1 0 -2.923469 -0.113381 -1.949547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347170 0.000000 3 C 2.471173 1.474091 0.000000 4 C 2.877195 2.526712 1.487168 0.000000 5 C 2.438932 2.831463 2.525890 1.473853 0.000000 6 C 1.457785 2.436845 2.875235 2.470673 1.347757 7 H 1.088473 2.133645 3.471768 3.964273 3.394881 8 H 2.130133 1.090795 2.188262 3.499087 3.922120 9 H 3.443364 3.922038 3.497695 2.187023 1.090673 10 H 2.183456 3.392644 3.962869 3.472071 2.134888 11 S 3.573562 3.657664 3.471900 3.177461 3.039363 12 O 4.683789 4.620171 4.007723 3.384639 3.481644 13 O 3.226943 3.100439 3.274726 3.592382 3.653463 14 C 4.219535 3.780371 2.486346 1.343522 2.442046 15 H 4.920054 4.219650 2.771197 2.141001 3.452748 16 H 4.879909 4.664204 3.487308 2.138028 2.703656 17 C 3.676270 2.442615 1.343396 2.485210 3.778799 18 H 4.601912 3.453245 2.141215 2.770227 4.218162 19 H 4.044332 2.702257 2.136575 3.485600 4.661472 6 7 8 9 10 6 C 0.000000 7 H 2.184657 0.000000 8 H 3.440988 2.492394 0.000000 9 H 2.131971 4.308086 5.012632 0.000000 10 H 1.089071 2.458991 4.305009 2.495789 0.000000 11 S 3.256915 4.250116 4.378241 3.454652 3.799513 12 O 4.141760 5.491248 5.390173 3.581584 4.702271 13 O 3.507840 3.727648 3.517829 4.368717 4.136070 14 C 3.675714 5.305738 4.658492 2.636459 4.573744 15 H 4.601155 6.002852 4.923808 3.717051 5.561188 16 H 4.046046 5.938511 5.614396 2.437303 4.766727 17 C 4.217513 4.573528 2.638808 4.655837 5.304302 18 H 4.918335 5.561095 3.719100 4.920931 6.001882 19 H 4.876129 4.764090 2.437806 5.610845 5.935031 11 12 13 14 15 11 S 0.000000 12 O 1.408433 0.000000 13 O 1.408358 2.623896 0.000000 14 C 3.842181 3.533925 4.481672 0.000000 15 H 4.458216 4.039640 4.942476 1.080625 0.000000 16 H 4.204735 3.667616 5.100434 1.080447 1.800878 17 C 4.262403 4.591436 3.911799 2.942342 2.700870 18 H 4.662405 4.668134 4.527419 2.701057 2.084636 19 H 4.891966 5.361063 4.250073 4.022454 3.723790 16 17 18 19 16 H 0.000000 17 C 4.022233 0.000000 18 H 3.723065 1.080309 0.000000 19 H 5.102419 1.080289 1.801131 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2167493 0.8800400 0.7886305 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4610789306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000543 -0.000157 0.000381 Rot= 1.000000 0.000044 0.000013 0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109041515889E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=3.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.35D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.11D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.99D-09 Max=2.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000546233 -0.000119192 0.000408358 2 6 -0.000523291 -0.000113465 0.000376479 3 6 -0.000331057 -0.000089288 0.000221203 4 6 -0.000317229 -0.000082841 0.000217415 5 6 -0.000403944 -0.000095306 0.000290549 6 6 -0.000469047 -0.000110646 0.000340201 7 1 -0.000056233 -0.000008882 0.000042512 8 1 -0.000052701 -0.000009194 0.000041805 9 1 -0.000031231 -0.000007684 0.000022358 10 1 -0.000040974 -0.000009413 0.000030093 11 16 0.001476914 0.000366189 -0.001239790 12 8 0.000404516 0.000156179 -0.000036625 13 8 0.001290604 0.000286426 -0.000966961 14 6 -0.000214839 -0.000066401 0.000128390 15 1 -0.000011507 -0.000004950 0.000006113 16 1 -0.000016945 -0.000005069 0.000009683 17 6 -0.000146021 -0.000071887 0.000100654 18 1 0.000002422 -0.000008525 -0.000001542 19 1 -0.000013207 -0.000006052 0.000009105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476914 RMS 0.000390158 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.003123700 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.54237 # 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 -0.608270 -2.109619 0.698579 2 6 0 -1.423386 -1.529074 -0.203244 3 6 0 -1.662054 -0.074668 -0.225752 4 6 0 -0.993951 0.738616 0.824874 5 6 0 -0.095942 0.028880 1.753303 6 6 0 0.078787 -1.306461 1.702642 7 1 0 -0.428850 -3.183196 0.706242 8 1 0 -1.933014 -2.114709 -0.969484 9 1 0 0.405202 0.642354 2.502985 10 1 0 0.729306 -1.830205 2.401597 11 16 0 1.791379 0.204885 -0.652747 12 8 0 1.976536 1.599205 -0.584066 13 8 0 1.281523 -0.729938 -1.574097 14 6 0 -1.183929 2.062625 0.951105 15 1 0 -1.832153 2.639447 0.307045 16 1 0 -0.695822 2.664627 1.703900 17 6 0 -2.443142 0.466080 -1.175601 18 1 0 -2.648880 1.523759 -1.253351 19 1 0 -2.926606 -0.114849 -1.947477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347119 0.000000 3 C 2.471007 1.474031 0.000000 4 C 2.877003 2.526630 1.487147 0.000000 5 C 2.438873 2.831502 2.525883 1.473814 0.000000 6 C 1.457825 2.436900 2.875160 2.470543 1.347676 7 H 1.088493 2.133632 3.471650 3.964092 3.394790 8 H 2.130119 1.090786 2.188224 3.499003 3.922164 9 H 3.443308 3.922054 3.497667 2.186996 1.090651 10 H 2.183450 3.392633 3.962761 3.471961 2.134834 11 S 3.597405 3.680132 3.490942 3.197857 3.063010 12 O 4.699125 4.635798 4.021141 3.398458 3.496338 13 O 3.261884 3.135982 3.303341 3.617940 3.680326 14 C 4.219333 3.780232 2.486285 1.343512 2.441998 15 H 4.919840 4.219485 2.771142 2.141002 3.452703 16 H 4.879730 4.664083 3.487247 2.138009 2.703601 17 C 3.676076 2.442544 1.343399 2.485223 3.778753 18 H 4.601691 3.453165 2.141204 2.770245 4.218071 19 H 4.044181 2.702230 2.136596 3.485611 4.661446 6 7 8 9 10 6 C 0.000000 7 H 2.184638 0.000000 8 H 3.441056 2.492435 0.000000 9 H 2.131895 4.307989 5.012653 0.000000 10 H 1.089046 2.458890 4.305006 2.495771 0.000000 11 S 3.281005 4.272629 4.399084 3.474408 3.820812 12 O 4.156125 5.506554 5.406134 3.593681 4.714936 13 O 3.537791 3.760824 3.551957 4.390185 4.161931 14 C 3.675595 5.305538 4.658316 2.636444 4.573677 15 H 4.601041 6.002649 4.923586 3.717027 5.561116 16 H 4.045931 5.938319 5.614238 2.437289 4.766685 17 C 4.217382 4.573393 2.638785 4.655764 5.304121 18 H 4.918151 5.560932 3.719072 4.920808 6.001655 19 H 4.876032 4.764006 2.437854 5.610785 5.934861 11 12 13 14 15 11 S 0.000000 12 O 1.408236 0.000000 13 O 1.408095 2.624521 0.000000 14 C 3.856941 3.544016 4.500389 0.000000 15 H 4.469707 4.047505 4.958471 1.080617 0.000000 16 H 4.217853 3.675787 5.116466 1.080442 1.800857 17 C 4.274666 4.600809 3.932225 2.942355 2.700939 18 H 4.670766 4.674196 4.542036 2.701126 2.084859 19 H 4.902849 5.370071 4.269203 4.022448 3.723821 16 17 18 19 16 H 0.000000 17 C 4.022221 0.000000 18 H 3.723083 1.080304 0.000000 19 H 5.102394 1.080281 1.801105 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2150853 0.8713092 0.7823235 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9900703299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000552 -0.000155 0.000391 Rot= 1.000000 0.000041 0.000016 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111062073843E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=3.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.27D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=2.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000497308 -0.000107011 0.000373599 2 6 -0.000458104 -0.000099546 0.000331347 3 6 -0.000298732 -0.000080041 0.000201356 4 6 -0.000296098 -0.000075236 0.000204413 5 6 -0.000385071 -0.000087604 0.000279223 6 6 -0.000446283 -0.000101605 0.000327634 7 1 -0.000050844 -0.000007827 0.000038464 8 1 -0.000044803 -0.000008177 0.000035005 9 1 -0.000030593 -0.000007107 0.000022234 10 1 -0.000039991 -0.000008718 0.000029772 11 16 0.001394635 0.000330825 -0.001157842 12 8 0.000378431 0.000134874 -0.000051620 13 8 0.001164080 0.000267634 -0.000882561 14 6 -0.000206571 -0.000060885 0.000124957 15 1 -0.000010784 -0.000004605 0.000005870 16 1 -0.000017091 -0.000004697 0.000010093 17 6 -0.000142466 -0.000067002 0.000099264 18 1 -0.000000062 -0.000007611 0.000000167 19 1 -0.000012344 -0.000005660 0.000008625 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394635 RMS 0.000360889 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.003046949 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.84748 # 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 -0.618745 -2.111800 0.706364 2 6 0 -1.432783 -1.531194 -0.196327 3 6 0 -1.668212 -0.076357 -0.221395 4 6 0 -1.000241 0.736970 0.829254 5 6 0 -0.104289 0.026955 1.759399 6 6 0 0.069203 -1.308511 1.709762 7 1 0 -0.441470 -3.185736 0.715881 8 1 0 -1.943998 -2.117113 -0.961279 9 1 0 0.397261 0.640526 2.508697 10 1 0 0.718896 -1.832413 2.409327 11 16 0 1.802613 0.207381 -0.661947 12 8 0 1.982677 1.601747 -0.584970 13 8 0 1.299692 -0.725925 -1.588262 14 6 0 -1.188384 2.061389 0.953824 15 1 0 -1.835022 2.638489 0.308432 16 1 0 -0.700318 2.663455 1.706585 17 6 0 -2.446314 0.464683 -1.173532 18 1 0 -2.649461 1.522706 -1.253311 19 1 0 -2.929758 -0.116317 -1.945353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347075 0.000000 3 C 2.470859 1.473976 0.000000 4 C 2.876827 2.526554 1.487128 0.000000 5 C 2.438815 2.831534 2.525880 1.473778 0.000000 6 C 1.457859 2.436949 2.875096 2.470424 1.347602 7 H 1.088511 2.133620 3.471544 3.963925 3.394702 8 H 2.130108 1.090777 2.188189 3.498925 3.922199 9 H 3.443250 3.922064 3.497642 2.186971 1.090628 10 H 2.183443 3.392623 3.962666 3.471858 2.134782 11 S 3.621305 3.702328 3.510160 3.218717 3.087352 12 O 4.714379 4.650992 4.034502 3.412575 3.511618 13 O 3.296416 3.170546 3.331474 3.643370 3.707401 14 C 4.219150 3.780109 2.486228 1.343503 2.441953 15 H 4.919647 4.219341 2.771089 2.141002 3.452659 16 H 4.879565 4.663974 3.487190 2.137991 2.703548 17 C 3.675905 2.442478 1.343403 2.485240 3.778725 18 H 4.601497 3.453090 2.141192 2.770268 4.218008 19 H 4.044050 2.702204 2.136616 3.485625 4.661436 6 7 8 9 10 6 C 0.000000 7 H 2.184619 0.000000 8 H 3.441115 2.492471 0.000000 9 H 2.131822 4.307893 5.012664 0.000000 10 H 1.089022 2.458799 4.305003 2.495747 0.000000 11 S 3.305698 4.295063 4.419273 3.495084 3.842906 12 O 4.170944 5.521656 5.421283 3.606696 4.728257 13 O 3.567978 3.793599 3.584695 4.412102 4.188360 14 C 3.675485 5.305357 4.658159 2.636428 4.573610 15 H 4.600935 6.002466 4.923393 3.717003 5.561046 16 H 4.045823 5.938142 5.614096 2.437274 4.766639 17 C 4.217276 4.573274 2.638758 4.655711 5.303969 18 H 4.918000 5.560789 3.719038 4.920718 6.001465 19 H 4.875957 4.763935 2.437890 5.610743 5.934721 11 12 13 14 15 11 S 0.000000 12 O 1.408050 0.000000 13 O 1.407853 2.625094 0.000000 14 C 3.872225 3.554544 4.519053 0.000000 15 H 4.481553 4.055592 4.974251 1.080609 0.000000 16 H 4.231655 3.684686 5.132636 1.080436 1.800835 17 C 4.287342 4.610344 3.952481 2.942363 2.700987 18 H 4.679825 4.680772 4.556791 2.701179 2.085024 19 H 4.913985 5.379071 4.288052 4.022439 3.723836 16 17 18 19 16 H 0.000000 17 C 4.022210 0.000000 18 H 3.723097 1.080300 0.000000 19 H 5.102371 1.080272 1.801080 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2134359 0.8626210 0.7760232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5216020839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000559 -0.000153 0.000400 Rot= 1.000000 0.000038 0.000019 0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112924188985E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.08D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.94D-09 Max=2.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000450569 -0.000095507 0.000340521 2 6 -0.000399468 -0.000087392 0.000291338 3 6 -0.000269944 -0.000071693 0.000184141 4 6 -0.000277702 -0.000068320 0.000193714 5 6 -0.000370248 -0.000080643 0.000271082 6 6 -0.000424362 -0.000093195 0.000315631 7 1 -0.000045572 -0.000006939 0.000034547 8 1 -0.000037756 -0.000007287 0.000029131 9 1 -0.000030455 -0.000006594 0.000022511 10 1 -0.000038966 -0.000008026 0.000029332 11 16 0.001315550 0.000298821 -0.001083125 12 8 0.000354612 0.000115596 -0.000064336 13 8 0.001049672 0.000249403 -0.000807709 14 6 -0.000197114 -0.000055474 0.000120522 15 1 -0.000009730 -0.000004280 0.000005451 16 1 -0.000017042 -0.000004315 0.000010294 17 6 -0.000137496 -0.000062162 0.000097289 18 1 -0.000002072 -0.000006736 0.000001588 19 1 -0.000011336 -0.000005256 0.000008079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315550 RMS 0.000334264 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 47 Maximum DWI gradient std dev = 0.003005029 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.15259 # 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 -0.628991 -2.113905 0.714053 2 6 0 -1.441648 -1.533199 -0.189759 3 6 0 -1.674249 -0.077997 -0.217082 4 6 0 -1.006649 0.735351 0.833761 5 6 0 -0.113007 0.025031 1.765842 6 6 0 0.059327 -1.310552 1.717187 7 1 0 -0.453660 -3.188160 0.725265 8 1 0 -1.953929 -2.119325 -0.953829 9 1 0 0.388654 0.638658 2.514986 10 1 0 0.707941 -1.834634 2.417584 11 16 0 1.814076 0.209793 -0.671288 12 8 0 1.988916 1.604171 -0.586155 13 8 0 1.317449 -0.721860 -1.602311 14 6 0 -1.192973 2.060175 0.956655 15 1 0 -1.837834 2.637573 0.309766 16 1 0 -0.705149 2.662281 1.709531 17 6 0 -2.449605 0.463281 -1.171326 18 1 0 -2.650541 1.521590 -1.252858 19 1 0 -2.932874 -0.117774 -1.943203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347037 0.000000 3 C 2.470728 1.473927 0.000000 4 C 2.876667 2.526487 1.487110 0.000000 5 C 2.438759 2.831562 2.525882 1.473745 0.000000 6 C 1.457887 2.436994 2.875043 2.470317 1.347534 7 H 1.088526 2.133608 3.471450 3.963774 3.394619 8 H 2.130099 1.090769 2.188158 3.498856 3.922227 9 H 3.443191 3.922068 3.497623 2.186947 1.090605 10 H 2.183436 3.392614 3.962583 3.471763 2.134731 11 S 3.645176 3.724195 3.529523 3.240042 3.112457 12 O 4.729489 4.665725 4.047800 3.427013 3.527556 13 O 3.330458 3.204089 3.359118 3.668697 3.734769 14 C 4.218989 3.780005 2.486175 1.343494 2.441908 15 H 4.919481 4.219221 2.771038 2.141001 3.452616 16 H 4.879418 4.663881 3.487136 2.137974 2.703495 17 C 3.675756 2.442414 1.343407 2.485260 3.778718 18 H 4.601328 3.453018 2.141181 2.770294 4.217975 19 H 4.043937 2.702175 2.136636 3.485642 4.661444 6 7 8 9 10 6 C 0.000000 7 H 2.184600 0.000000 8 H 3.441168 2.492503 0.000000 9 H 2.131751 4.307799 5.012669 0.000000 10 H 1.088998 2.458717 4.305000 2.495718 0.000000 11 S 3.330977 4.317298 4.438747 3.516831 3.865792 12 O 4.186205 5.536464 5.435590 3.620791 4.742228 13 O 3.598402 3.825842 3.615985 4.434614 4.215366 14 C 3.675386 5.305199 4.658027 2.636408 4.573545 15 H 4.600841 6.002311 4.923233 3.716975 5.560980 16 H 4.045724 5.937986 5.613973 2.437255 4.766592 17 C 4.217195 4.573169 2.638722 4.655682 5.303846 18 H 4.917883 5.560665 3.718998 4.920663 6.001314 19 H 4.875904 4.763874 2.437909 5.610722 5.934611 11 12 13 14 15 11 S 0.000000 12 O 1.407874 0.000000 13 O 1.407628 2.625617 0.000000 14 C 3.887988 3.565476 4.537647 0.000000 15 H 4.493665 4.063817 4.989753 1.080602 0.000000 16 H 4.246115 3.694287 5.148942 1.080428 1.800813 17 C 4.300380 4.620014 3.972531 2.942363 2.701007 18 H 4.689545 4.687843 4.571666 2.701208 2.085115 19 H 4.925302 5.388014 4.306550 4.022424 3.723831 16 17 18 19 16 H 0.000000 17 C 4.022196 0.000000 18 H 3.723100 1.080296 0.000000 19 H 5.102346 1.080263 1.801056 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2117922 0.8539874 0.7697412 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0559082003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000564 -0.000149 0.000409 Rot= 1.000000 0.000035 0.000023 0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114643414537E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.46D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.13D-08 Max=6.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.07D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=2.38D-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 -0.000406579 -0.000084756 0.000309604 2 6 -0.000346576 -0.000076728 0.000255793 3 6 -0.000244058 -0.000064140 0.000169081 4 6 -0.000261368 -0.000061999 0.000184732 5 6 -0.000358295 -0.000074256 0.000265068 6 6 -0.000403656 -0.000085472 0.000304356 7 1 -0.000040528 -0.000006186 0.000030845 8 1 -0.000031421 -0.000006479 0.000024056 9 1 -0.000030645 -0.000006141 0.000022988 10 1 -0.000037974 -0.000007357 0.000028809 11 16 0.001239142 0.000269756 -0.001014861 12 8 0.000332856 0.000098182 -0.000074901 13 8 0.000947082 0.000232016 -0.000741677 14 6 -0.000186992 -0.000050270 0.000115513 15 1 -0.000008449 -0.000004000 0.000004955 16 1 -0.000016862 -0.000003940 0.000010346 17 6 -0.000131697 -0.000057467 0.000094993 18 1 -0.000003723 -0.000005914 0.000002783 19 1 -0.000010257 -0.000004849 0.000007516 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239142 RMS 0.000310059 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.003008819 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.45769 # 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 -0.638952 -2.115924 0.721616 2 6 0 -1.449950 -1.535087 -0.183551 3 6 0 -1.680156 -0.079587 -0.212808 4 6 0 -1.013181 0.733761 0.838411 5 6 0 -0.122141 0.023108 1.772678 6 6 0 0.049166 -1.312577 1.724926 7 1 0 -0.465327 -3.190453 0.734335 8 1 0 -1.962768 -2.121346 -0.947148 9 1 0 0.379279 0.636743 2.521944 10 1 0 0.696440 -1.836858 2.426378 11 16 0 1.825727 0.212113 -0.680768 12 8 0 1.995254 1.606469 -0.587619 13 8 0 1.334783 -0.717758 -1.616263 14 6 0 -1.197663 2.058993 0.959583 15 1 0 -1.840515 2.636715 0.310996 16 1 0 -0.710289 2.661116 1.712724 17 6 0 -2.452995 0.461884 -1.168989 18 1 0 -2.652105 1.520419 -1.251992 19 1 0 -2.935910 -0.119209 -1.941046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347003 0.000000 3 C 2.470612 1.473883 0.000000 4 C 2.876525 2.526429 1.487095 0.000000 5 C 2.438705 2.831586 2.525888 1.473715 0.000000 6 C 1.457911 2.437036 2.875001 2.470220 1.347471 7 H 1.088540 2.133597 3.471366 3.963639 3.394541 8 H 2.130092 1.090762 2.188129 3.498796 3.922250 9 H 3.443132 3.922070 3.497609 2.186925 1.090582 10 H 2.183429 3.392607 3.962513 3.471674 2.134682 11 S 3.668935 3.745663 3.548984 3.261813 3.138361 12 O 4.744402 4.679965 4.061022 3.441782 3.544206 13 O 3.363953 3.236577 3.386267 3.693950 3.762504 14 C 4.218853 3.779923 2.486126 1.343487 2.441865 15 H 4.919344 4.219129 2.770989 2.141001 3.452575 16 H 4.879293 4.663805 3.487085 2.137958 2.703443 17 C 3.675627 2.442351 1.343411 2.485284 3.778731 18 H 4.601185 3.452950 2.141170 2.770323 4.217972 19 H 4.043842 2.702143 2.136656 3.485660 4.661470 6 7 8 9 10 6 C 0.000000 7 H 2.184581 0.000000 8 H 3.441216 2.492530 0.000000 9 H 2.131680 4.307707 5.012668 0.000000 10 H 1.088976 2.458644 4.304997 2.495682 0.000000 11 S 3.356816 4.339229 4.457431 3.539759 3.889463 12 O 4.201898 5.550899 5.449018 3.636087 4.756847 13 O 3.629072 3.857452 3.645768 4.457850 4.242972 14 C 3.675298 5.305067 4.657923 2.636383 4.573485 15 H 4.600761 6.002187 4.923111 3.716943 5.560921 16 H 4.045635 5.937855 5.613873 2.437229 4.766546 17 C 4.217139 4.573077 2.638676 4.655678 5.303755 18 H 4.917801 5.560559 3.718947 4.920647 6.001205 19 H 4.875875 4.763821 2.437907 5.610724 5.934533 11 12 13 14 15 11 S 0.000000 12 O 1.407708 0.000000 13 O 1.407422 2.626092 0.000000 14 C 3.904178 3.576777 4.556162 0.000000 15 H 4.505954 4.072105 5.004931 1.080595 0.000000 16 H 4.261197 3.704568 5.165391 1.080420 1.800791 17 C 4.313723 4.629793 3.992352 2.942351 2.700995 18 H 4.699887 4.695395 4.586655 2.701208 2.085120 19 H 4.936726 5.396861 4.324647 4.022401 3.723802 16 17 18 19 16 H 0.000000 17 C 4.022177 0.000000 18 H 3.723087 1.080292 0.000000 19 H 5.102316 1.080254 1.801033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2101468 0.8454214 0.7634896 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5932904804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000567 -0.000145 0.000417 Rot= 1.000000 0.000033 0.000026 0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116234043667E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.42D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.05D-08 Max=6.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.90D-09 Max=2.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000365640 -0.000074758 0.000281108 2 6 -0.000298783 -0.000067335 0.000224175 3 6 -0.000220609 -0.000057309 0.000155800 4 6 -0.000246544 -0.000056197 0.000176984 5 6 -0.000348253 -0.000068330 0.000260327 6 6 -0.000384346 -0.000078455 0.000293816 7 1 -0.000035792 -0.000005536 0.000027426 8 1 -0.000025684 -0.000005718 0.000019690 9 1 -0.000031040 -0.000005757 0.000023501 10 1 -0.000037063 -0.000006717 0.000028221 11 16 0.001164944 0.000243249 -0.000952240 12 8 0.000312991 0.000082514 -0.000083472 13 8 0.000855763 0.000215662 -0.000683622 14 6 -0.000176586 -0.000045356 0.000110230 15 1 -0.000007032 -0.000003790 0.000004468 16 1 -0.000016597 -0.000003582 0.000010278 17 6 -0.000125483 -0.000052978 0.000092544 18 1 -0.000005081 -0.000005163 0.000003788 19 1 -0.000009166 -0.000004445 0.000006979 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164944 RMS 0.000288031 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.003064695 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.76280 # 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 -0.648586 -2.117851 0.729032 2 6 0 -1.457657 -1.536856 -0.177712 3 6 0 -1.685919 -0.081122 -0.208569 4 6 0 -1.019838 0.732202 0.843215 5 6 0 -0.131721 0.021185 1.779941 6 6 0 0.038727 -1.314579 1.732985 7 1 0 -0.476397 -3.192607 0.743050 8 1 0 -1.970475 -2.123178 -0.941251 9 1 0 0.369059 0.634778 2.529637 10 1 0 0.684392 -1.839078 2.435722 11 16 0 1.837519 0.214338 -0.690378 12 8 0 2.001687 1.608629 -0.589357 13 8 0 1.351699 -0.713629 -1.630144 14 6 0 -1.202428 2.057853 0.962592 15 1 0 -1.843008 2.635930 0.312086 16 1 0 -0.715715 2.659972 1.716151 17 6 0 -2.456463 0.460497 -1.166523 18 1 0 -2.654143 1.519203 -1.250713 19 1 0 -2.938833 -0.120615 -1.938894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346973 0.000000 3 C 2.470510 1.473844 0.000000 4 C 2.876399 2.526381 1.487081 0.000000 5 C 2.438654 2.831608 2.525900 1.473687 0.000000 6 C 1.457932 2.437074 2.874970 2.470134 1.347413 7 H 1.088553 2.133585 3.471291 3.963520 3.394467 8 H 2.130086 1.090756 2.188102 3.498747 3.922270 9 H 3.443072 3.922068 3.497602 2.186904 1.090560 10 H 2.183423 3.392602 3.962456 3.471593 2.134635 11 S 3.692499 3.766655 3.568481 3.283989 3.165073 12 O 4.759070 4.693675 4.074150 3.456877 3.561598 13 O 3.396865 3.267988 3.412927 3.719157 3.790669 14 C 4.218743 3.779863 2.486080 1.343481 2.441821 15 H 4.919239 4.219068 2.770943 2.141001 3.452534 16 H 4.879191 4.663749 3.487038 2.137944 2.703390 17 C 3.675517 2.442290 1.343415 2.485309 3.778766 18 H 4.601066 3.452884 2.141159 2.770353 4.218001 19 H 4.043762 2.702108 2.136675 3.485681 4.661515 6 7 8 9 10 6 C 0.000000 7 H 2.184563 0.000000 8 H 3.441259 2.492552 0.000000 9 H 2.131611 4.307617 5.012665 0.000000 10 H 1.088954 2.458580 4.304995 2.495639 0.000000 11 S 3.383183 4.360757 4.475237 3.563936 3.913914 12 O 4.218012 5.564897 5.461528 3.652668 4.772112 13 O 3.660010 3.888357 3.673996 4.481915 4.271206 14 C 3.675224 5.304965 4.657847 2.636351 4.573431 15 H 4.600695 6.002100 4.923028 3.716906 5.560870 16 H 4.045556 5.937751 5.613799 2.437193 4.766501 17 C 4.217110 4.572997 2.638619 4.655701 5.303695 18 H 4.917756 5.560470 3.718886 4.920671 6.001139 19 H 4.875870 4.763775 2.437882 5.610753 5.934487 11 12 13 14 15 11 S 0.000000 12 O 1.407552 0.000000 13 O 1.407233 2.626520 0.000000 14 C 3.920732 3.588413 4.574600 0.000000 15 H 4.518332 4.080395 5.019757 1.080590 0.000000 16 H 4.276858 3.715503 5.181996 1.080411 1.800768 17 C 4.327308 4.639659 4.011935 2.942326 2.700947 18 H 4.710805 4.703418 4.601769 2.701174 2.085032 19 H 4.948184 5.405578 4.342310 4.022368 3.723745 16 17 18 19 16 H 0.000000 17 C 4.022151 0.000000 18 H 3.723054 1.080288 0.000000 19 H 5.102281 1.080245 1.801012 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2084943 0.8369364 0.7572803 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1341032350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000567 -0.000141 0.000424 Rot= 1.000000 0.000030 0.000030 0.000020 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117708982469E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=4.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.84D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.98D-08 Max=6.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000327887 -0.000065490 0.000255134 2 6 -0.000255570 -0.000059048 0.000196051 3 6 -0.000199227 -0.000051146 0.000143976 4 6 -0.000232834 -0.000050865 0.000170108 5 6 -0.000339389 -0.000062814 0.000256204 6 6 -0.000366420 -0.000072117 0.000283881 7 1 -0.000031400 -0.000004948 0.000024318 8 1 -0.000020464 -0.000004963 0.000015974 9 1 -0.000031550 -0.000005453 0.000023922 10 1 -0.000036256 -0.000006109 0.000027559 11 16 0.001092510 0.000218956 -0.000894460 12 8 0.000294873 0.000068472 -0.000090233 13 8 0.000774994 0.000200480 -0.000632612 14 6 -0.000166140 -0.000040775 0.000104864 15 1 -0.000005530 -0.000003662 0.000004039 16 1 -0.000016278 -0.000003248 0.000010114 17 6 -0.000119128 -0.000048729 0.000090029 18 1 -0.000006207 -0.000004501 0.000004642 19 1 -0.000008100 -0.000004041 0.000006490 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092510 RMS 0.000267925 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 55 Maximum DWI gradient std dev = 0.003179753 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.06790 # 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 -0.657856 -2.119678 0.736288 2 6 0 -1.464740 -1.538502 -0.172248 3 6 0 -1.691525 -0.082600 -0.204365 4 6 0 -1.026614 0.730679 0.848177 5 6 0 -0.141763 0.019266 1.787650 6 6 0 0.028015 -1.316553 1.741368 7 1 0 -0.486816 -3.194615 0.751382 8 1 0 -1.977014 -2.124823 -0.936147 9 1 0 0.357948 0.632761 2.538107 10 1 0 0.671792 -1.841287 2.445628 11 16 0 1.849397 0.216461 -0.700104 12 8 0 2.008216 1.610643 -0.591359 13 8 0 1.368212 -0.709486 -1.643981 14 6 0 -1.207241 2.056762 0.965673 15 1 0 -1.845262 2.635226 0.313008 16 1 0 -0.721404 2.658857 1.719801 17 6 0 -2.459993 0.459126 -1.163931 18 1 0 -2.656647 1.517948 -1.249019 19 1 0 -2.941616 -0.121986 -1.936756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346946 0.000000 3 C 2.470422 1.473809 0.000000 4 C 2.876289 2.526342 1.487069 0.000000 5 C 2.438605 2.831626 2.525917 1.473662 0.000000 6 C 1.457949 2.437110 2.874949 2.470059 1.347360 7 H 1.088564 2.133574 3.471226 3.963418 3.394399 8 H 2.130080 1.090751 2.188077 3.498709 3.922287 9 H 3.443012 3.922065 3.497603 2.186884 1.090538 10 H 2.183417 3.392598 3.962412 3.471519 2.134588 11 S 3.715789 3.787088 3.587942 3.306514 3.192574 12 O 4.773456 4.706824 4.087165 3.472289 3.579745 13 O 3.429179 3.298316 3.439109 3.744345 3.819319 14 C 4.218660 3.779827 2.486039 1.343476 2.441777 15 H 4.919168 4.219037 2.770900 2.141002 3.452495 16 H 4.879112 4.663713 3.486995 2.137931 2.703336 17 C 3.675427 2.442229 1.343421 2.485336 3.778822 18 H 4.600971 3.452820 2.141149 2.770385 4.218062 19 H 4.043698 2.702067 2.136693 3.485702 4.661580 6 7 8 9 10 6 C 0.000000 7 H 2.184546 0.000000 8 H 3.441298 2.492569 0.000000 9 H 2.131542 4.307530 5.012660 0.000000 10 H 1.088934 2.458523 4.304993 2.495590 0.000000 11 S 3.410037 4.381797 4.492076 3.589392 3.939126 12 O 4.234535 5.578408 5.473083 3.670585 4.788021 13 O 3.691239 3.918515 3.700641 4.506897 4.300102 14 C 3.675161 5.304893 4.657802 2.636312 4.573382 15 H 4.600645 6.002049 4.922988 3.716862 5.560827 16 H 4.045488 5.937676 5.613752 2.437147 4.766458 17 C 4.217106 4.572929 2.638550 4.655752 5.303668 18 H 4.917745 5.560397 3.718812 4.920738 6.001115 19 H 4.875889 4.763735 2.437833 5.610808 5.934475 11 12 13 14 15 11 S 0.000000 12 O 1.407407 0.000000 13 O 1.407061 2.626903 0.000000 14 C 3.937583 3.600352 4.592971 0.000000 15 H 4.530709 4.088635 5.034215 1.080584 0.000000 16 H 4.293048 3.727068 5.198775 1.080401 1.800745 17 C 4.341068 4.649594 4.031285 2.942285 2.700862 18 H 4.722247 4.711906 4.617028 2.701103 2.084847 19 H 4.959603 5.414142 4.359528 4.022325 3.723661 16 17 18 19 16 H 0.000000 17 C 4.022116 0.000000 18 H 3.723001 1.080285 0.000000 19 H 5.102239 1.080236 1.800992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2068313 0.8285457 0.7511251 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6787283131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000567 -0.000136 0.000432 Rot= 1.000000 0.000027 0.000035 0.000016 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119079661995E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.71D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.91D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=9.93D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.86D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000293272 -0.000056897 0.000231624 2 6 -0.000216547 -0.000051718 0.000171087 3 6 -0.000179646 -0.000045606 0.000133370 4 6 -0.000219936 -0.000045977 0.000163833 5 6 -0.000331123 -0.000057642 0.000252163 6 6 -0.000349777 -0.000066429 0.000274367 7 1 -0.000027369 -0.000004392 0.000021535 8 1 -0.000015697 -0.000004187 0.000012865 9 1 -0.000032105 -0.000005240 0.000024155 10 1 -0.000035552 -0.000005536 0.000026806 11 16 0.001021486 0.000196562 -0.000840681 12 8 0.000278368 0.000055977 -0.000095380 13 8 0.000703894 0.000186532 -0.000587741 14 6 -0.000155794 -0.000036553 0.000099515 15 1 -0.000003993 -0.000003623 0.000003706 16 1 -0.000015924 -0.000002945 0.000009868 17 6 -0.000112805 -0.000044739 0.000087492 18 1 -0.000007130 -0.000003947 0.000005358 19 1 -0.000007078 -0.000003638 0.000006058 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021486 RMS 0.000249485 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 59 Maximum DWI gradient std dev = 0.003360454 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.37300 # 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 -0.666736 -2.121401 0.743374 2 6 0 -1.471178 -1.540024 -0.167163 3 6 0 -1.696958 -0.084019 -0.200196 4 6 0 -1.033498 0.729195 0.853296 5 6 0 -0.152273 0.017354 1.795811 6 6 0 0.017038 -1.318493 1.750077 7 1 0 -0.496545 -3.196471 0.759317 8 1 0 -1.982357 -2.126279 -0.931840 9 1 0 0.345918 0.630697 2.547372 10 1 0 0.658641 -1.843483 2.456098 11 16 0 1.861299 0.218479 -0.709930 12 8 0 2.014841 1.612504 -0.593615 13 8 0 1.384348 -0.705336 -1.657804 14 6 0 -1.212075 2.055725 0.968813 15 1 0 -1.847237 2.634611 0.313745 16 1 0 -0.727331 2.657777 1.723664 17 6 0 -2.463571 0.457774 -1.161216 18 1 0 -2.659608 1.516658 -1.246913 19 1 0 -2.944241 -0.123320 -1.934635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346923 0.000000 3 C 2.470346 1.473778 0.000000 4 C 2.876195 2.526313 1.487058 0.000000 5 C 2.438559 2.831643 2.525940 1.473638 0.000000 6 C 1.457964 2.437143 2.874939 2.469994 1.347311 7 H 1.088574 2.133563 3.471169 3.963333 3.394336 8 H 2.130076 1.090748 2.188055 3.498682 3.922302 9 H 3.442953 3.922061 3.497612 2.186866 1.090517 10 H 2.183411 3.392596 3.962380 3.471452 2.134543 11 S 3.738729 3.806880 3.607288 3.329318 3.220818 12 O 4.787530 4.719388 4.100051 3.488002 3.598645 13 O 3.460902 3.327574 3.464838 3.769547 3.848499 14 C 4.218602 3.779814 2.486000 1.343472 2.441734 15 H 4.919127 4.219037 2.770860 2.141003 3.452456 16 H 4.879056 4.663697 3.486955 2.137921 2.703281 17 C 3.675354 2.442168 1.343426 2.485364 3.778899 18 H 4.600898 3.452758 2.141139 2.770417 4.218152 19 H 4.043648 2.702023 2.136712 3.485725 4.661663 6 7 8 9 10 6 C 0.000000 7 H 2.184530 0.000000 8 H 3.441333 2.492581 0.000000 9 H 2.131474 4.307447 5.012654 0.000000 10 H 1.088914 2.458474 4.304993 2.495535 0.000000 11 S 3.437327 4.402272 4.507863 3.616119 3.965074 12 O 4.251453 5.591398 5.483656 3.689857 4.804568 13 O 3.722788 3.947910 3.725696 4.532860 4.329691 14 C 3.675111 5.304850 4.657787 2.636266 4.573338 15 H 4.600609 6.002034 4.922988 3.716812 5.560793 16 H 4.045430 5.937629 5.613732 2.437091 4.766416 17 C 4.217128 4.572871 2.638468 4.655830 5.303673 18 H 4.917770 5.560341 3.718728 4.920845 6.001134 19 H 4.875932 4.763701 2.437758 5.610889 5.934497 11 12 13 14 15 11 S 0.000000 12 O 1.407270 0.000000 13 O 1.406905 2.627242 0.000000 14 C 3.954654 3.612564 4.611290 0.000000 15 H 4.542999 4.096785 5.048305 1.080580 0.000000 16 H 4.309705 3.739236 5.215749 1.080390 1.800721 17 C 4.354931 4.659586 4.050420 2.942229 2.700740 18 H 4.734155 4.720853 4.632458 2.700997 2.084566 19 H 4.970910 5.422537 4.376307 4.022269 3.723549 16 17 18 19 16 H 0.000000 17 C 4.022073 0.000000 18 H 3.722925 1.080283 0.000000 19 H 5.102190 1.080228 1.800974 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2051572 0.8202621 0.7450345 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2275470280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000565 -0.000130 0.000439 Rot= 1.000000 0.000024 0.000039 0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120356009108E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.85D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=9.71D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=2.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000261681 -0.000048921 0.000210458 2 6 -0.000181375 -0.000045236 0.000148984 3 6 -0.000161675 -0.000040652 0.000123768 4 6 -0.000207625 -0.000041483 0.000157937 5 6 -0.000323033 -0.000052796 0.000247838 6 6 -0.000334206 -0.000061343 0.000265037 7 1 -0.000023699 -0.000003841 0.000019072 8 1 -0.000011337 -0.000003369 0.000010329 9 1 -0.000032657 -0.000005125 0.000024135 10 1 -0.000034936 -0.000004991 0.000025940 11 16 0.000951555 0.000175811 -0.000790151 12 8 0.000263358 0.000044943 -0.000099103 13 8 0.000641526 0.000173827 -0.000548090 14 6 -0.000145641 -0.000032707 0.000094240 15 1 -0.000002447 -0.000003677 0.000003485 16 1 -0.000015543 -0.000002674 0.000009543 17 6 -0.000106595 -0.000041016 0.000084935 18 1 -0.000007874 -0.000003515 0.000005954 19 1 -0.000006115 -0.000003234 0.000005688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951555 RMS 0.000232465 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.003629787 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.67810 # 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 -0.675209 -2.123019 0.750287 2 6 0 -1.476954 -1.541422 -0.162455 3 6 0 -1.702206 -0.085376 -0.196065 4 6 0 -1.040476 0.727753 0.858567 5 6 0 -0.163247 0.015451 1.804422 6 6 0 0.005803 -1.320398 1.759107 7 1 0 -0.505563 -3.198174 0.766852 8 1 0 -1.986490 -2.127550 -0.928322 9 1 0 0.332965 0.628586 2.557432 10 1 0 0.644941 -1.845662 2.467129 11 16 0 1.873159 0.220389 -0.719833 12 8 0 2.021566 1.614205 -0.596114 13 8 0 1.400145 -0.701184 -1.671646 14 6 0 -1.216908 2.054747 0.972005 15 1 0 -1.848900 2.634088 0.314285 16 1 0 -0.733471 2.656737 1.727726 17 6 0 -2.467184 0.456444 -1.158380 18 1 0 -2.663015 1.515338 -1.244399 19 1 0 -2.946696 -0.124614 -1.932533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346903 0.000000 3 C 2.470282 1.473750 0.000000 4 C 2.876116 2.526292 1.487049 0.000000 5 C 2.438516 2.831658 2.525967 1.473617 0.000000 6 C 1.457976 2.437174 2.874938 2.469938 1.347265 7 H 1.088584 2.133551 3.471121 3.963262 3.394278 8 H 2.130072 1.090745 2.188034 3.498667 3.922316 9 H 3.442894 3.922057 3.497629 2.186850 1.090497 10 H 2.183407 3.392596 3.962361 3.471392 2.134500 11 S 3.761248 3.825952 3.626439 3.352318 3.249740 12 O 4.801274 4.731352 4.112797 3.503998 3.618286 13 O 3.492057 3.355794 3.490148 3.794795 3.878248 14 C 4.218569 3.779822 2.485966 1.343469 2.441690 15 H 4.919117 4.219065 2.770823 2.141006 3.452419 16 H 4.879021 4.663699 3.486918 2.137912 2.703225 17 C 3.675297 2.442108 1.343432 2.485393 3.778994 18 H 4.600846 3.452698 2.141131 2.770449 4.218271 19 H 4.043612 2.701974 2.136731 3.485749 4.661764 6 7 8 9 10 6 C 0.000000 7 H 2.184516 0.000000 8 H 3.441366 2.492588 0.000000 9 H 2.131407 4.307366 5.012648 0.000000 10 H 1.088896 2.458432 4.304994 2.495474 0.000000 11 S 3.464995 4.422118 4.522519 3.644076 3.991718 12 O 4.268755 5.603843 5.493233 3.710482 4.821746 13 O 3.754688 3.976550 3.749179 4.559853 4.360002 14 C 3.675072 5.304836 4.657800 2.636213 4.573300 15 H 4.600586 6.002054 4.923027 3.716757 5.560768 16 H 4.045381 5.937609 5.613738 2.437025 4.766375 17 C 4.217174 4.572823 2.638374 4.655934 5.303708 18 H 4.917828 5.560299 3.718632 4.920990 6.001194 19 H 4.875998 4.763673 2.437661 5.610996 5.934550 11 12 13 14 15 11 S 0.000000 12 O 1.407144 0.000000 13 O 1.406764 2.627539 0.000000 14 C 3.971863 3.625023 4.629579 0.000000 15 H 4.555114 4.104814 5.062040 1.080576 0.000000 16 H 4.326760 3.751977 5.232941 1.080379 1.800698 17 C 4.368823 4.669629 4.069370 2.942159 2.700583 18 H 4.746465 4.730259 4.648093 2.700857 2.084197 19 H 4.982035 5.430759 4.392666 4.022203 3.723410 16 17 18 19 16 H 0.000000 17 C 4.022021 0.000000 18 H 3.722829 1.080280 0.000000 19 H 5.102134 1.080219 1.800957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2034733 0.8120970 0.7390179 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7809129471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000562 -0.000125 0.000446 Rot= 1.000000 0.000022 0.000043 0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121546488193E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.45D-07 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.78D-08 Max=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.82D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000232921 -0.000041505 0.000191451 2 6 -0.000149783 -0.000039496 0.000129492 3 6 -0.000145154 -0.000036243 0.000115022 4 6 -0.000195743 -0.000037366 0.000152245 5 6 -0.000314793 -0.000048246 0.000242958 6 6 -0.000319498 -0.000056815 0.000255667 7 1 -0.000020371 -0.000003275 0.000016912 8 1 -0.000007349 -0.000002491 0.000008330 9 1 -0.000033166 -0.000005107 0.000023824 10 1 -0.000034392 -0.000004474 0.000024940 11 16 0.000882474 0.000156455 -0.000742225 12 8 0.000249736 0.000035302 -0.000101579 13 8 0.000586938 0.000162355 -0.000512780 14 6 -0.000135706 -0.000029226 0.000089044 15 1 -0.000000919 -0.000003818 0.000003389 16 1 -0.000015139 -0.000002439 0.000009151 17 6 -0.000100540 -0.000037565 0.000082340 18 1 -0.000008453 -0.000003213 0.000006436 19 1 -0.000005220 -0.000002833 0.000005382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882474 RMS 0.000216644 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 63 Maximum DWI gradient std dev = 0.004027611 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.98320 # 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 -0.683264 -2.124528 0.757027 2 6 0 -1.482061 -1.542695 -0.158119 3 6 0 -1.707257 -0.086671 -0.191973 4 6 0 -1.047532 0.726354 0.863983 5 6 0 -0.174671 0.013560 1.813470 6 6 0 -0.005679 -1.322264 1.768450 7 1 0 -0.513859 -3.199724 0.773991 8 1 0 -1.989410 -2.128637 -0.925576 9 1 0 0.319095 0.626434 2.568272 10 1 0 0.630700 -1.847822 2.478709 11 16 0 1.884909 0.222190 -0.729789 12 8 0 2.028402 1.615743 -0.598844 13 8 0 1.415648 -0.697033 -1.685538 14 6 0 -1.221717 2.053829 0.975237 15 1 0 -1.850227 2.633659 0.314623 16 1 0 -0.739797 2.655740 1.731974 17 6 0 -2.470820 0.455136 -1.155427 18 1 0 -2.666853 1.513988 -1.241487 19 1 0 -2.948974 -0.125869 -1.930449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346885 0.000000 3 C 2.470228 1.473725 0.000000 4 C 2.876049 2.526280 1.487040 0.000000 5 C 2.438475 2.831671 2.525998 1.473597 0.000000 6 C 1.457986 2.437204 2.874946 2.469890 1.347224 7 H 1.088593 2.133540 3.471079 3.963206 3.394225 8 H 2.130068 1.090744 2.188015 3.498662 3.922329 9 H 3.442836 3.922051 3.497652 2.186837 1.090479 10 H 2.183404 3.392598 3.962353 3.471338 2.134458 11 S 3.783281 3.844230 3.645311 3.375426 3.279262 12 O 4.814679 4.742712 4.125397 3.520262 3.638650 13 O 3.522683 3.383027 3.515084 3.820124 3.908595 14 C 4.218556 3.779849 2.485934 1.343468 2.441646 15 H 4.919132 4.219118 2.770789 2.141010 3.452383 16 H 4.879004 4.663718 3.486885 2.137905 2.703169 17 C 3.675256 2.442047 1.343439 2.485422 3.779106 18 H 4.600813 3.452641 2.141124 2.770482 4.218414 19 H 4.043589 2.701922 2.136749 3.485773 4.661880 6 7 8 9 10 6 C 0.000000 7 H 2.184503 0.000000 8 H 3.441395 2.492591 0.000000 9 H 2.131341 4.307289 5.012642 0.000000 10 H 1.088879 2.458397 4.304996 2.495408 0.000000 11 S 3.492973 4.441277 4.535975 3.673199 4.019011 12 O 4.286426 5.615736 5.501813 3.732437 4.839544 13 O 3.786968 4.004466 3.771134 4.587907 4.391061 14 C 3.675043 5.304846 4.657839 2.636156 4.573266 15 H 4.600575 6.002104 4.923101 3.716698 5.560750 16 H 4.045340 5.937613 5.613766 2.436951 4.766335 17 C 4.217242 4.572785 2.638271 4.656061 5.303771 18 H 4.917915 5.560272 3.718528 4.921168 6.001290 19 H 4.876085 4.763651 2.437543 5.611125 5.934633 11 12 13 14 15 11 S 0.000000 12 O 1.407027 0.000000 13 O 1.406639 2.627794 0.000000 14 C 3.989127 3.637708 4.647866 0.000000 15 H 4.566970 4.112704 5.075440 1.080573 0.000000 16 H 4.344136 3.765266 5.250373 1.080368 1.800674 17 C 4.382671 4.679721 4.088171 2.942075 2.700396 18 H 4.759108 4.740122 4.663969 2.700687 2.083751 19 H 4.992910 5.438809 4.408643 4.022128 3.723249 16 17 18 19 16 H 0.000000 17 C 4.021963 0.000000 18 H 3.722716 1.080279 0.000000 19 H 5.102073 1.080211 1.800941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2017833 0.8040602 0.7330832 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3391343882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000557 -0.000119 0.000452 Rot= 1.000000 0.000020 0.000047 0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122658211675E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.32D-07 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.72D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.81D-09 Max=2.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000206777 -0.000034602 0.000174386 2 6 -0.000121523 -0.000034412 0.000112379 3 6 -0.000129958 -0.000032344 0.000106978 4 6 -0.000184181 -0.000033600 0.000146658 5 6 -0.000306195 -0.000043964 0.000237338 6 6 -0.000305435 -0.000052794 0.000246083 7 1 -0.000017368 -0.000002686 0.000015033 8 1 -0.000003710 -0.000001552 0.000006834 9 1 -0.000033602 -0.000005184 0.000023209 10 1 -0.000033886 -0.000003978 0.000023791 11 16 0.000814165 0.000138284 -0.000696343 12 8 0.000237371 0.000027002 -0.000102980 13 8 0.000539161 0.000152062 -0.000481035 14 6 -0.000126005 -0.000026100 0.000083926 15 1 0.000000575 -0.000004040 0.000003410 16 1 -0.000014710 -0.000002235 0.000008690 17 6 -0.000094649 -0.000034380 0.000079695 18 1 -0.000008880 -0.000003045 0.000006815 19 1 -0.000004394 -0.000002432 0.000005132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814165 RMS 0.000201831 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.004655669 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.28830 # 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 -0.690896 -2.125929 0.763599 2 6 0 -1.486498 -1.543843 -0.154143 3 6 0 -1.712104 -0.087903 -0.187920 4 6 0 -1.054651 0.725002 0.869534 5 6 0 -0.186528 0.011684 1.822936 6 6 0 -0.017396 -1.324091 1.778095 7 1 0 -0.521433 -3.201122 0.780748 8 1 0 -1.991129 -2.129543 -0.923575 9 1 0 0.304330 0.624242 2.579862 10 1 0 0.615931 -1.849963 2.490821 11 16 0 1.896479 0.223881 -0.739769 12 8 0 2.035358 1.617114 -0.601794 13 8 0 1.430910 -0.692883 -1.699516 14 6 0 -1.226479 2.052973 0.978503 15 1 0 -1.851197 2.633322 0.314759 16 1 0 -0.746281 2.654790 1.736392 17 6 0 -2.474472 0.453850 -1.152359 18 1 0 -2.671107 1.512608 -1.238188 19 1 0 -2.951072 -0.127085 -1.928380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346869 0.000000 3 C 2.470183 1.473703 0.000000 4 C 2.875995 2.526275 1.487034 0.000000 5 C 2.438436 2.831683 2.526033 1.473579 0.000000 6 C 1.457995 2.437231 2.874962 2.469850 1.347186 7 H 1.088601 2.133529 3.471044 3.963162 3.394177 8 H 2.130064 1.090744 2.187998 3.498665 3.922341 9 H 3.442779 3.922046 3.497682 2.186825 1.090462 10 H 2.183403 3.392602 3.962354 3.471290 2.134418 11 S 3.804764 3.861650 3.663825 3.398550 3.309291 12 O 4.827747 4.753474 4.137856 3.536782 3.659714 13 O 3.552832 3.409337 3.539697 3.845572 3.939567 14 C 4.218560 3.779892 2.485905 1.343468 2.441603 15 H 4.919169 4.219193 2.770758 2.141016 3.452348 16 H 4.879002 4.663750 3.486855 2.137900 2.703113 17 C 3.675228 2.441988 1.343445 2.485451 3.779230 18 H 4.600798 3.452585 2.141118 2.770514 4.218576 19 H 4.043577 2.701869 2.136768 3.485798 4.662009 6 7 8 9 10 6 C 0.000000 7 H 2.184491 0.000000 8 H 3.441423 2.492590 0.000000 9 H 2.131277 4.307216 5.012638 0.000000 10 H 1.088863 2.458369 4.305000 2.495339 0.000000 11 S 3.521189 4.459699 4.548173 3.703401 4.046893 12 O 4.304458 5.627078 5.509408 3.755688 4.857949 13 O 3.819658 4.031701 3.791625 4.617042 4.422889 14 C 3.675022 5.304876 4.657900 2.636095 4.573236 15 H 4.600575 6.002180 4.923204 3.716637 5.560738 16 H 4.045306 5.937636 5.613815 2.436873 4.766296 17 C 4.217328 4.572755 2.638159 4.656206 5.303858 18 H 4.918028 5.560257 3.718416 4.921375 6.001417 19 H 4.876190 4.763635 2.437409 5.611273 5.934741 11 12 13 14 15 11 S 0.000000 12 O 1.406920 0.000000 13 O 1.406529 2.628010 0.000000 14 C 4.006357 3.650602 4.666178 0.000000 15 H 4.578483 4.120444 5.088532 1.080571 0.000000 16 H 4.361751 3.779075 5.268067 1.080356 1.800650 17 C 4.396400 4.689869 4.106870 2.941981 2.700186 18 H 4.772010 4.750446 4.680123 2.700493 2.083242 19 H 5.003471 5.446700 4.424281 4.022044 3.723069 16 17 18 19 16 H 0.000000 17 C 4.021898 0.000000 18 H 3.722588 1.080278 0.000000 19 H 5.102008 1.080204 1.800927 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2000923 0.7961599 0.7272364 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9024698858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000552 -0.000114 0.000458 Rot= 1.000000 0.000017 0.000051 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123697106645E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.20D-07 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.65D-08 Max=6.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.97D-09 Max=9.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000183035 -0.000028163 0.000159061 2 6 -0.000096356 -0.000029917 0.000097425 3 6 -0.000115989 -0.000028913 0.000099534 4 6 -0.000172876 -0.000030150 0.000141084 5 6 -0.000297103 -0.000039939 0.000230909 6 6 -0.000291821 -0.000049233 0.000236137 7 1 -0.000014662 -0.000002070 0.000013410 8 1 -0.000000400 -0.000000552 0.000005795 9 1 -0.000033941 -0.000005344 0.000022289 10 1 -0.000033402 -0.000003506 0.000022488 11 16 0.000746623 0.000121160 -0.000652132 12 8 0.000226152 0.000019962 -0.000103452 13 8 0.000497300 0.000142876 -0.000452140 14 6 -0.000116531 -0.000023316 0.000078870 15 1 0.000002023 -0.000004334 0.000003544 16 1 -0.000014257 -0.000002063 0.000008169 17 6 -0.000088925 -0.000031458 0.000076979 18 1 -0.000009161 -0.000003006 0.000007098 19 1 -0.000003638 -0.000002036 0.000004932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746623 RMS 0.000187873 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.005547163 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.59340 # 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 -0.698107 -2.127223 0.770008 2 6 0 -1.490272 -1.544869 -0.150513 3 6 0 -1.716740 -0.089074 -0.183908 4 6 0 -1.061815 0.723696 0.875209 5 6 0 -0.198799 0.009822 1.832797 6 6 0 -0.029334 -1.325877 1.788025 7 1 0 -0.528293 -3.202369 0.787138 8 1 0 -1.991665 -2.130271 -0.922287 9 1 0 0.288697 0.622015 2.592167 10 1 0 0.600650 -1.852084 2.503439 11 16 0 1.907801 0.225461 -0.749745 12 8 0 2.042453 1.618319 -0.604957 13 8 0 1.445987 -0.688731 -1.713610 14 6 0 -1.231173 2.052178 0.981792 15 1 0 -1.851791 2.633077 0.314694 16 1 0 -0.752894 2.653886 1.740965 17 6 0 -2.478130 0.452584 -1.149182 18 1 0 -2.675759 1.511197 -1.234518 19 1 0 -2.952989 -0.128267 -1.926322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346855 0.000000 3 C 2.470145 1.473683 0.000000 4 C 2.875950 2.526275 1.487028 0.000000 5 C 2.438399 2.831693 2.526069 1.473562 0.000000 6 C 1.458002 2.437257 2.874985 2.469817 1.347151 7 H 1.088610 2.133518 3.471015 3.963129 3.394134 8 H 2.130062 1.090745 2.187983 3.498676 3.922353 9 H 3.442724 3.922041 3.497716 2.186816 1.090447 10 H 2.183404 3.392609 3.962364 3.471248 2.134379 11 S 3.825641 3.878150 3.681902 3.421598 3.339729 12 O 4.840484 4.763657 4.150182 3.553551 3.681456 13 O 3.582562 3.434801 3.564045 3.871175 3.971184 14 C 4.218578 3.779947 2.485879 1.343468 2.441561 15 H 4.919223 4.219283 2.770731 2.141023 3.452316 16 H 4.879012 4.663792 3.486828 2.137896 2.703059 17 C 3.675211 2.441931 1.343452 2.485480 3.779363 18 H 4.600797 3.452533 2.141113 2.770546 4.218753 19 H 4.043577 2.701815 2.136786 3.485823 4.662146 6 7 8 9 10 6 C 0.000000 7 H 2.184481 0.000000 8 H 3.441450 2.492587 0.000000 9 H 2.131213 4.307147 5.012635 0.000000 10 H 1.088849 2.458347 4.305006 2.495266 0.000000 11 S 3.549566 4.477342 4.559065 3.734586 4.075297 12 O 4.322841 5.637881 5.516043 3.780196 4.876948 13 O 3.852787 4.058312 3.810732 4.647266 4.455500 14 C 3.675007 5.304922 4.657976 2.636034 4.573210 15 H 4.600583 6.002274 4.923329 3.716577 5.560732 16 H 4.045277 5.937673 5.613877 2.436793 4.766258 17 C 4.217429 4.572733 2.638043 4.656364 5.303963 18 H 4.918162 5.560253 3.718300 4.921601 6.001569 19 H 4.876310 4.763625 2.437263 5.611434 5.934870 11 12 13 14 15 11 S 0.000000 12 O 1.406822 0.000000 13 O 1.406433 2.628187 0.000000 14 C 4.023465 3.663691 4.684544 0.000000 15 H 4.589573 4.128030 5.101349 1.080570 0.000000 16 H 4.379519 3.793377 5.286043 1.080345 1.800627 17 C 4.409935 4.700084 4.125515 2.941879 2.699959 18 H 4.785096 4.761234 4.696595 2.700282 2.082689 19 H 5.013656 5.454449 4.439635 4.021955 3.722877 16 17 18 19 16 H 0.000000 17 C 4.021830 0.000000 18 H 3.722452 1.080277 0.000000 19 H 5.101940 1.080198 1.800914 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1984072 0.7884027 0.7214826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4711276597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000546 -0.000108 0.000464 Rot= 1.000000 0.000015 0.000054 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124668119598E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.21D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.59D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.88D-09 Max=9.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161473 -0.000022162 0.000145270 2 6 -0.000074056 -0.000025930 0.000084415 3 6 -0.000103159 -0.000025918 0.000092612 4 6 -0.000161784 -0.000026989 0.000135479 5 6 -0.000287468 -0.000036150 0.000223641 6 6 -0.000278525 -0.000046092 0.000225765 7 1 -0.000012236 -0.000001428 0.000012017 8 1 0.000002588 0.000000498 0.000005174 9 1 -0.000034174 -0.000005581 0.000021086 10 1 -0.000032913 -0.000003052 0.000021035 11 16 0.000679997 0.000104946 -0.000609388 12 8 0.000215947 0.000014100 -0.000103132 13 8 0.000460521 0.000134748 -0.000425453 14 6 -0.000107287 -0.000020861 0.000073863 15 1 0.000003412 -0.000004693 0.000003782 16 1 -0.000013776 -0.000001917 0.000007591 17 6 -0.000083354 -0.000028782 0.000074180 18 1 -0.000009311 -0.000003088 0.000007291 19 1 -0.000002949 -0.000001650 0.000004772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679997 RMS 0.000174661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 30 Maximum DWI gradient std dev = 0.006741979 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.89851 # 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 -0.704898 -2.128411 0.776261 2 6 0 -1.493391 -1.545775 -0.147211 3 6 0 -1.721162 -0.090186 -0.179937 4 6 0 -1.069008 0.722436 0.880997 5 6 0 -0.211462 0.007977 1.843028 6 6 0 -0.041480 -1.327623 1.798222 7 1 0 -0.534449 -3.203469 0.793182 8 1 0 -1.991046 -2.130823 -0.921671 9 1 0 0.272228 0.619753 2.605143 10 1 0 0.584876 -1.854187 2.516533 11 16 0 1.918808 0.226932 -0.759689 12 8 0 2.049706 1.619360 -0.608323 13 8 0 1.460937 -0.684574 -1.727849 14 6 0 -1.235778 2.051444 0.985096 15 1 0 -1.851996 2.632919 0.314431 16 1 0 -0.759606 2.653030 1.745673 17 6 0 -2.481787 0.451336 -1.145900 18 1 0 -2.680790 1.509750 -1.230493 19 1 0 -2.954729 -0.129419 -1.924272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346843 0.000000 3 C 2.470115 1.473665 0.000000 4 C 2.875913 2.526280 1.487023 0.000000 5 C 2.438365 2.831702 2.526106 1.473547 0.000000 6 C 1.458008 2.437282 2.875012 2.469789 1.347119 7 H 1.088618 2.133508 3.470991 3.963104 3.394095 8 H 2.130060 1.090747 2.187969 3.498693 3.922364 9 H 3.442672 3.922037 3.497754 2.186810 1.090433 10 H 2.183406 3.392617 3.962381 3.471210 2.134343 11 S 3.845858 3.893677 3.699467 3.444477 3.370478 12 O 4.852907 4.773284 4.162391 3.570564 3.703857 13 O 3.611936 3.459500 3.588186 3.896970 4.003462 14 C 4.218605 3.780009 2.485855 1.343470 2.441521 15 H 4.919287 4.219383 2.770707 2.141031 3.452287 16 H 4.879030 4.663841 3.486803 2.137894 2.703007 17 C 3.675204 2.441875 1.343459 2.485507 3.779501 18 H 4.600807 3.452484 2.141110 2.770576 4.218938 19 H 4.043586 2.701762 2.136805 3.485847 4.662289 6 7 8 9 10 6 C 0.000000 7 H 2.184473 0.000000 8 H 3.441475 2.492581 0.000000 9 H 2.131152 4.307082 5.012633 0.000000 10 H 1.088836 2.458331 4.305014 2.495192 0.000000 11 S 3.578028 4.494166 4.568611 3.766647 4.104152 12 O 4.341570 5.648163 5.521751 3.805917 4.896527 13 O 3.886380 4.084360 3.828544 4.678581 4.488904 14 C 3.674999 5.304979 4.658063 2.635976 4.573186 15 H 4.600598 6.002379 4.923467 3.716520 5.560731 16 H 4.045253 5.937720 5.613949 2.436716 4.766222 17 C 4.217540 4.572719 2.637925 4.656531 5.304081 18 H 4.918309 5.560258 3.718184 4.921840 6.001738 19 H 4.876441 4.763622 2.437112 5.611605 5.935013 11 12 13 14 15 11 S 0.000000 12 O 1.406734 0.000000 13 O 1.406351 2.628326 0.000000 14 C 4.040362 3.676967 4.702992 0.000000 15 H 4.600159 4.135463 5.113921 1.080569 0.000000 16 H 4.397350 3.808150 5.304316 1.080334 1.800603 17 C 4.423206 4.710381 4.144155 2.941773 2.699724 18 H 4.798289 4.772494 4.713419 2.700061 2.082114 19 H 5.023405 5.462080 4.454760 4.021863 3.722677 16 17 18 19 16 H 0.000000 17 C 4.021761 0.000000 18 H 3.722311 1.080277 0.000000 19 H 5.101871 1.080192 1.800902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1967357 0.7807938 0.7158255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.0452825905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000539 -0.000103 0.000469 Rot= 1.000000 0.000014 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125575436250E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.18D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.53D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=9.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141903 -0.000016566 0.000132842 2 6 -0.000054405 -0.000022411 0.000073162 3 6 -0.000091385 -0.000023309 0.000086132 4 6 -0.000150910 -0.000024096 0.000129837 5 6 -0.000277298 -0.000032588 0.000215585 6 6 -0.000265451 -0.000043326 0.000214942 7 1 -0.000010062 -0.000000764 0.000010828 8 1 0.000005269 0.000001589 0.000004907 9 1 -0.000034294 -0.000005883 0.000019618 10 1 -0.000032408 -0.000002622 0.000019445 11 16 0.000614552 0.000089549 -0.000568047 12 8 0.000206625 0.000009325 -0.000102145 13 8 0.000428069 0.000127619 -0.000400430 14 6 -0.000098268 -0.000018713 0.000068899 15 1 0.000004740 -0.000005108 0.000004112 16 1 -0.000013268 -0.000001797 0.000006965 17 6 -0.000077939 -0.000026349 0.000071298 18 1 -0.000009337 -0.000003279 0.000007402 19 1 -0.000002324 -0.000001271 0.000004648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614552 RMS 0.000162125 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 20 Maximum DWI gradient std dev = 0.008275350 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.20361 # 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 -0.711275 -2.129495 0.782366 2 6 0 -1.495869 -1.546562 -0.144219 3 6 0 -1.725367 -0.091240 -0.176005 4 6 0 -1.076216 0.721222 0.886886 5 6 0 -0.224493 0.006147 1.853600 6 6 0 -0.053820 -1.329332 1.808668 7 1 0 -0.539915 -3.204422 0.798898 8 1 0 -1.989303 -2.131204 -0.921686 9 1 0 0.254954 0.617458 2.618746 10 1 0 0.568631 -1.856275 2.530072 11 16 0 1.929433 0.228296 -0.769572 12 8 0 2.057138 1.620239 -0.611888 13 8 0 1.475816 -0.680405 -1.742261 14 6 0 -1.240273 2.050769 0.988406 15 1 0 -1.851793 2.632846 0.313974 16 1 0 -0.766385 2.652222 1.750498 17 6 0 -2.485436 0.450100 -1.142517 18 1 0 -2.686179 1.508264 -1.226132 19 1 0 -2.956294 -0.130546 -1.922226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346833 0.000000 3 C 2.470089 1.473650 0.000000 4 C 2.875881 2.526288 1.487019 0.000000 5 C 2.438332 2.831710 2.526144 1.473534 0.000000 6 C 1.458014 2.437307 2.875042 2.469766 1.347090 7 H 1.088626 2.133499 3.470971 3.963085 3.394060 8 H 2.130059 1.090751 2.187957 3.498712 3.922376 9 H 3.442621 3.922033 3.497793 2.186806 1.090422 10 H 2.183411 3.392626 3.962401 3.471177 2.134308 11 S 3.865362 3.908181 3.716448 3.467096 3.401438 12 O 4.865034 4.782384 4.174505 3.587821 3.726898 13 O 3.641012 3.483515 3.612180 3.922988 4.036412 14 C 4.218636 3.780074 2.485834 1.343471 2.441484 15 H 4.919356 4.219488 2.770687 2.141040 3.452260 16 H 4.879050 4.663892 3.486781 2.137893 2.702960 17 C 3.675204 2.441823 1.343465 2.485534 3.779639 18 H 4.600826 3.452439 2.141107 2.770606 4.219123 19 H 4.043602 2.701712 2.136823 3.485872 4.662433 6 7 8 9 10 6 C 0.000000 7 H 2.184466 0.000000 8 H 3.441500 2.492575 0.000000 9 H 2.131093 4.307021 5.012633 0.000000 10 H 1.088824 2.458321 4.305025 2.495117 0.000000 11 S 3.606496 4.510137 4.576775 3.799476 4.133384 12 O 4.360642 5.657946 5.526570 3.832809 4.916677 13 O 3.920457 4.109905 3.845154 4.710979 4.523105 14 C 3.674993 5.305040 4.658153 2.635923 4.573166 15 H 4.600616 6.002489 4.923610 3.716469 5.560732 16 H 4.045232 5.937770 5.614023 2.436648 4.766188 17 C 4.217656 4.572709 2.637810 4.656698 5.304205 18 H 4.918463 5.560270 3.718071 4.922081 6.001914 19 H 4.876577 4.763624 2.436961 5.611777 5.935165 11 12 13 14 15 11 S 0.000000 12 O 1.406654 0.000000 13 O 1.406282 2.628429 0.000000 14 C 4.056960 3.690422 4.721545 0.000000 15 H 4.610163 4.142745 5.126277 1.080569 0.000000 16 H 4.415156 3.823367 5.322897 1.080324 1.800580 17 C 4.436141 4.720780 4.162841 2.941667 2.699491 18 H 4.811511 4.784234 4.730630 2.699840 2.081541 19 H 5.032663 5.469619 4.469712 4.021771 3.722479 16 17 18 19 16 H 0.000000 17 C 4.021693 0.000000 18 H 3.722174 1.080278 0.000000 19 H 5.101804 1.080187 1.800891 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1950863 0.7733378 0.7102680 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6250943671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000531 -0.000098 0.000473 Rot= 1.000000 0.000012 0.000061 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126422694222E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.94D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.83D-07 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.15D-07 Max=2.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.48D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124158 -0.000011356 0.000121615 2 6 -0.000037180 -0.000019298 0.000063463 3 6 -0.000080601 -0.000021055 0.000080053 4 6 -0.000140257 -0.000021445 0.000124161 5 6 -0.000266674 -0.000029247 0.000206837 6 6 -0.000252564 -0.000040910 0.000203706 7 1 -0.000008118 -0.000000084 0.000009816 8 1 0.000007663 0.000002707 0.000004972 9 1 -0.000034302 -0.000006243 0.000017918 10 1 -0.000031878 -0.000002209 0.000017729 11 16 0.000550644 0.000074934 -0.000528215 12 8 0.000198059 0.000005518 -0.000100590 13 8 0.000399279 0.000121431 -0.000376592 14 6 -0.000089486 -0.000016863 0.000063976 15 1 0.000006004 -0.000005575 0.000004522 16 1 -0.000012739 -0.000001697 0.000006303 17 6 -0.000072678 -0.000024135 0.000068337 18 1 -0.000009253 -0.000003568 0.000007439 19 1 -0.000001762 -0.000000905 0.000004552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550644 RMS 0.000150230 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.010177988 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.50871 # 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 -0.717241 -2.130476 0.788328 2 6 0 -1.497719 -1.547234 -0.141519 3 6 0 -1.729354 -0.092238 -0.172113 4 6 0 -1.083424 0.720052 0.892864 5 6 0 -0.237874 0.004331 1.864488 6 6 0 -0.066338 -1.331003 1.819341 7 1 0 -0.544706 -3.205233 0.804306 8 1 0 -1.986470 -2.131414 -0.922289 9 1 0 0.236909 0.615129 2.632930 10 1 0 0.551934 -1.858349 2.544020 11 16 0 1.939613 0.229555 -0.779366 12 8 0 2.064773 1.620960 -0.615647 13 8 0 1.490676 -0.676219 -1.756863 14 6 0 -1.244635 2.050150 0.991712 15 1 0 -1.851167 2.632853 0.313326 16 1 0 -0.773198 2.651461 1.755421 17 6 0 -2.489070 0.448873 -1.139038 18 1 0 -2.691907 1.506733 -1.221452 19 1 0 -2.957687 -0.131654 -1.920179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346823 0.000000 3 C 2.470067 1.473636 0.000000 4 C 2.875853 2.526296 1.487016 0.000000 5 C 2.438301 2.831718 2.526179 1.473521 0.000000 6 C 1.458019 2.437330 2.875073 2.469747 1.347063 7 H 1.088635 2.133490 3.470954 3.963070 3.394028 8 H 2.130059 1.090755 2.187947 3.498733 3.922387 9 H 3.442573 3.922029 3.497832 2.186806 1.090411 10 H 2.183418 3.392638 3.962423 3.471147 2.134276 11 S 3.884107 3.921617 3.732777 3.489368 3.432511 12 O 4.876887 4.790992 4.186546 3.605327 3.750565 13 O 3.669845 3.506923 3.636077 3.949255 4.070038 14 C 4.218667 3.780137 2.485813 1.343473 2.441451 15 H 4.919423 4.219589 2.770670 2.141051 3.452238 16 H 4.879070 4.663941 3.486761 2.137892 2.702918 17 C 3.675209 2.441774 1.343471 2.485559 3.779771 18 H 4.600849 3.452398 2.141105 2.770635 4.219303 19 H 4.043625 2.701667 2.136841 3.485897 4.662572 6 7 8 9 10 6 C 0.000000 7 H 2.184461 0.000000 8 H 3.441526 2.492569 0.000000 9 H 2.131036 4.306965 5.012634 0.000000 10 H 1.088813 2.458316 4.305039 2.495042 0.000000 11 S 3.634894 4.525220 4.583527 3.832966 4.162918 12 O 4.380055 5.667255 5.530543 3.860833 4.937384 13 O 3.955031 4.135006 3.860654 4.744449 4.558098 14 C 3.674990 5.305099 4.658240 2.635879 4.573148 15 H 4.600636 6.002595 4.923748 3.716428 5.560736 16 H 4.045214 5.937818 5.614094 2.436593 4.766156 17 C 4.217771 4.572705 2.637701 4.656861 5.304328 18 H 4.918616 5.560287 3.717964 4.922315 6.002088 19 H 4.876715 4.763632 2.436819 5.611946 5.935317 11 12 13 14 15 11 S 0.000000 12 O 1.406584 0.000000 13 O 1.406226 2.628496 0.000000 14 C 4.073170 3.704050 4.740219 0.000000 15 H 4.619505 4.149880 5.138439 1.080570 0.000000 16 H 4.432845 3.839007 5.341789 1.080314 1.800556 17 C 4.448673 4.731302 4.181616 2.941565 2.699268 18 H 4.824687 4.796463 4.748257 2.699628 2.080993 19 H 5.041376 5.477095 4.484546 4.021682 3.722288 16 17 18 19 16 H 0.000000 17 C 4.021630 0.000000 18 H 3.722045 1.080279 0.000000 19 H 5.101740 1.080183 1.800880 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1934681 0.7660383 0.7048129 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2107287787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000523 -0.000093 0.000478 Rot= 1.000000 0.000011 0.000063 -0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127213170206E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.74D-07 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.13D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=6.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.61D-09 Max=8.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108075 -0.000006507 0.000111462 2 6 -0.000022175 -0.000016552 0.000055145 3 6 -0.000070740 -0.000019120 0.000074326 4 6 -0.000129861 -0.000019013 0.000118486 5 6 -0.000255685 -0.000026117 0.000197509 6 6 -0.000239879 -0.000038815 0.000192133 7 1 -0.000006388 0.000000607 0.000008965 8 1 0.000009781 0.000003841 0.000005313 9 1 -0.000034212 -0.000006655 0.000016017 10 1 -0.000031323 -0.000001817 0.000015910 11 16 0.000488736 0.000061089 -0.000490106 12 8 0.000190109 0.000002537 -0.000098560 13 8 0.000373558 0.000116144 -0.000353529 14 6 -0.000080960 -0.000015299 0.000059110 15 1 0.000007206 -0.000006087 0.000005003 16 1 -0.000012186 -0.000001616 0.000005607 17 6 -0.000067578 -0.000022125 0.000065319 18 1 -0.000009073 -0.000003940 0.000007412 19 1 -0.000001255 -0.000000552 0.000004477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490106 RMS 0.000138973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.012488297 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.81381 # 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 -0.722803 -2.131358 0.794154 2 6 0 -1.498956 -1.547791 -0.139092 3 6 0 -1.733121 -0.093184 -0.168260 4 6 0 -1.090616 0.718926 0.898920 5 6 0 -0.251582 0.002527 1.875663 6 6 0 -0.079022 -1.332641 1.830220 7 1 0 -0.548834 -3.205902 0.809426 8 1 0 -1.982579 -2.131456 -0.923439 9 1 0 0.218124 0.612763 2.647652 10 1 0 0.534808 -1.860414 2.558342 11 16 0 1.949289 0.230711 -0.789046 12 8 0 2.072633 1.621530 -0.619595 13 8 0 1.505562 -0.672010 -1.771669 14 6 0 -1.248842 2.049586 0.995003 15 1 0 -1.850099 2.632936 0.312487 16 1 0 -0.780012 2.650744 1.760422 17 6 0 -2.492684 0.447650 -1.135469 18 1 0 -2.697954 1.505151 -1.216472 19 1 0 -2.958913 -0.132748 -1.918129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346815 0.000000 3 C 2.470048 1.473623 0.000000 4 C 2.875826 2.526305 1.487014 0.000000 5 C 2.438273 2.831725 2.526211 1.473510 0.000000 6 C 1.458024 2.437353 2.875104 2.469730 1.347039 7 H 1.088644 2.133483 3.470940 3.963056 3.394000 8 H 2.130062 1.090760 2.187939 3.498752 3.922398 9 H 3.442528 3.922027 3.497868 2.186809 1.090403 10 H 2.183427 3.392651 3.962445 3.471121 2.134247 11 S 3.902047 3.933943 3.748390 3.511212 3.463608 12 O 4.888488 4.799138 4.198538 3.623083 3.774846 13 O 3.698480 3.529791 3.659921 3.975787 4.104337 14 C 4.218691 3.780192 2.485795 1.343475 2.441423 15 H 4.919481 4.219681 2.770656 2.141063 3.452221 16 H 4.879083 4.663983 3.486743 2.137892 2.702883 17 C 3.675215 2.441730 1.343476 2.485583 3.779893 18 H 4.600874 3.452362 2.141104 2.770662 4.219469 19 H 4.043650 2.701628 2.136860 3.485921 4.662703 6 7 8 9 10 6 C 0.000000 7 H 2.184457 0.000000 8 H 3.441551 2.492565 0.000000 9 H 2.130983 4.306914 5.012636 0.000000 10 H 1.088804 2.458318 4.305055 2.494970 0.000000 11 S 3.663150 4.539388 4.588843 3.867013 4.192680 12 O 4.399811 5.676116 5.533712 3.889951 4.958641 13 O 3.990105 4.159711 3.875126 4.778968 4.593871 14 C 3.674987 5.305150 4.658316 2.635848 4.573133 15 H 4.600655 6.002689 4.923870 3.716401 5.560741 16 H 4.045197 5.937857 5.614154 2.436558 4.766128 17 C 4.217880 4.572703 2.637603 4.657010 5.304442 18 H 4.918760 5.560306 3.717868 4.922532 6.002250 19 H 4.876847 4.763645 2.436692 5.612103 5.935462 11 12 13 14 15 11 S 0.000000 12 O 1.406522 0.000000 13 O 1.406182 2.628530 0.000000 14 C 4.088910 3.717843 4.759023 0.000000 15 H 4.628110 4.156867 5.150420 1.080571 0.000000 16 H 4.450330 3.855042 5.360990 1.080305 1.800533 17 C 4.460739 4.741966 4.200519 2.941471 2.699068 18 H 4.837743 4.809190 4.766322 2.699436 2.080498 19 H 5.049492 5.484536 4.499309 4.021599 3.722112 16 17 18 19 16 H 0.000000 17 C 4.021574 0.000000 18 H 3.721933 1.080281 0.000000 19 H 5.101684 1.080179 1.800871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1918906 0.7588988 0.6994623 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8023807412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000514 -0.000089 0.000481 Rot= 1.000000 0.000010 0.000066 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127949927868E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.10D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=6.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.52D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093532 -0.000002005 0.000102283 2 6 -0.000009181 -0.000014135 0.000048043 3 6 -0.000061750 -0.000017475 0.000068929 4 6 -0.000119757 -0.000016775 0.000112852 5 6 -0.000244474 -0.000023199 0.000187750 6 6 -0.000227431 -0.000037019 0.000180316 7 1 -0.000004852 0.000001305 0.000008254 8 1 0.000011644 0.000004983 0.000005887 9 1 -0.000034035 -0.000007112 0.000013948 10 1 -0.000030745 -0.000001447 0.000014009 11 16 0.000429313 0.000048070 -0.000453977 12 8 0.000182653 0.000000220 -0.000096137 13 8 0.000350392 0.000111695 -0.000330926 14 6 -0.000072713 -0.000014009 0.000054315 15 1 0.000008348 -0.000006646 0.000005550 16 1 -0.000011620 -0.000001552 0.000004892 17 6 -0.000062651 -0.000020304 0.000062262 18 1 -0.000008806 -0.000004383 0.000007328 19 1 -0.000000802 -0.000000213 0.000004421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453977 RMS 0.000128366 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.015244353 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.11892 # 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 -0.727965 -2.132141 0.799849 2 6 0 -1.499592 -1.548237 -0.136921 3 6 0 -1.736669 -0.094081 -0.164448 4 6 0 -1.097779 0.717840 0.905043 5 6 0 -0.265600 0.000731 1.887101 6 6 0 -0.091857 -1.334248 1.841283 7 1 0 -0.552311 -3.206433 0.814272 8 1 0 -1.977662 -2.131331 -0.925096 9 1 0 0.198625 0.610359 2.662866 10 1 0 0.517274 -1.862476 2.573001 11 16 0 1.958408 0.231771 -0.798592 12 8 0 2.080740 1.621954 -0.623729 13 8 0 1.520510 -0.667776 -1.786679 14 6 0 -1.252870 2.049074 0.998269 15 1 0 -1.848567 2.633090 0.311459 16 1 0 -0.786792 2.650071 1.765481 17 6 0 -2.496271 0.446426 -1.131815 18 1 0 -2.704300 1.503512 -1.211209 19 1 0 -2.959974 -0.133833 -1.916073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346808 0.000000 3 C 2.470029 1.473612 0.000000 4 C 2.875799 2.526311 1.487012 0.000000 5 C 2.438246 2.831732 2.526240 1.473501 0.000000 6 C 1.458030 2.437377 2.875131 2.469714 1.347017 7 H 1.088653 2.133477 3.470927 3.963040 3.393975 8 H 2.130066 1.090765 2.187933 3.498768 3.922410 9 H 3.442486 3.922026 3.497900 2.186815 1.090396 10 H 2.183439 3.392665 3.962462 3.471096 2.134219 11 S 3.919145 3.945124 3.763232 3.532551 3.494644 12 O 4.899861 4.806857 4.210502 3.641092 3.799729 13 O 3.726947 3.552173 3.683745 4.002591 4.139293 14 C 4.218704 3.780235 2.485777 1.343477 2.441400 15 H 4.919523 4.219755 2.770645 2.141077 3.452209 16 H 4.879084 4.664013 3.486727 2.137893 2.702857 17 C 3.675220 2.441692 1.343481 2.485605 3.779998 18 H 4.600895 3.452331 2.141103 2.770689 4.219613 19 H 4.043678 2.701598 2.136877 3.485945 4.662820 6 7 8 9 10 6 C 0.000000 7 H 2.184456 0.000000 8 H 3.441578 2.492564 0.000000 9 H 2.130933 4.306867 5.012641 0.000000 10 H 1.088796 2.458325 4.305076 2.494900 0.000000 11 S 3.691198 4.552614 4.592701 3.901520 4.222604 12 O 4.419909 5.684552 5.536118 3.920126 4.980438 13 O 4.025671 4.184055 3.888641 4.814506 4.630400 14 C 3.674982 5.305186 4.658373 2.635835 4.573119 15 H 4.600670 6.002760 4.923966 3.716390 5.560746 16 H 4.045180 5.937880 5.614195 2.436549 4.766105 17 C 4.217975 4.572703 2.637521 4.657139 5.304539 18 H 4.918888 5.560325 3.717788 4.922719 6.002388 19 H 4.876968 4.763664 2.436589 5.612241 5.935591 11 12 13 14 15 11 S 0.000000 12 O 1.406468 0.000000 13 O 1.406149 2.628531 0.000000 14 C 4.104097 3.731791 4.777954 0.000000 15 H 4.635904 4.163703 5.162226 1.080573 0.000000 16 H 4.467525 3.871446 5.380483 1.080297 1.800510 17 C 4.472279 4.752794 4.219576 2.941391 2.698900 18 H 4.850611 4.822424 4.784838 2.699274 2.080083 19 H 5.056966 5.491971 4.514042 4.021527 3.721960 16 17 18 19 16 H 0.000000 17 C 4.021529 0.000000 18 H 3.721844 1.080283 0.000000 19 H 5.101636 1.080177 1.800862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1903634 0.7519228 0.6942185 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.4002836466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000504 -0.000085 0.000484 Rot= 1.000000 0.000009 0.000068 -0.000009 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128635921074E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.32D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.44D-09 Max=8.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080415 0.000002170 0.000093988 2 6 0.000001995 -0.000012011 0.000042007 3 6 -0.000053573 -0.000016089 0.000063842 4 6 -0.000109998 -0.000014715 0.000107313 5 6 -0.000233175 -0.000020486 0.000177701 6 6 -0.000215295 -0.000035499 0.000168380 7 1 -0.000003490 0.000002006 0.000007665 8 1 0.000013271 0.000006124 0.000006656 9 1 -0.000033788 -0.000007610 0.000011738 10 1 -0.000030153 -0.000001100 0.000012049 11 16 0.000372887 0.000035968 -0.000420127 12 8 0.000175567 -0.000001619 -0.000093393 13 8 0.000329327 0.000108019 -0.000308526 14 6 -0.000064779 -0.000012986 0.000049618 15 1 0.000009435 -0.000007246 0.000006156 16 1 -0.000011046 -0.000001503 0.000004167 17 6 -0.000057907 -0.000018650 0.000059192 18 1 -0.000008467 -0.000004887 0.000007200 19 1 -0.000000398 0.000000113 0.000004377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420127 RMS 0.000118436 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 20 Maximum DWI gradient std dev = 0.018490493 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.42402 # 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 -0.732731 -2.132830 0.805417 2 6 0 -1.499641 -1.548574 -0.134992 3 6 0 -1.739994 -0.094931 -0.160677 4 6 0 -1.104899 0.716792 0.911220 5 6 0 -0.279910 -0.001060 1.898775 6 6 0 -0.104832 -1.335829 1.852510 7 1 0 -0.555151 -3.206827 0.818862 8 1 0 -1.971750 -2.131038 -0.927223 9 1 0 0.178440 0.607911 2.678531 10 1 0 0.499348 -1.864541 2.587963 11 16 0 1.966924 0.232739 -0.807987 12 8 0 2.089112 1.622241 -0.628042 13 8 0 1.535547 -0.663514 -1.801887 14 6 0 -1.256694 2.048610 1.001499 15 1 0 -1.846548 2.633312 0.310240 16 1 0 -0.793503 2.649439 1.770579 17 6 0 -2.499823 0.445196 -1.128081 18 1 0 -2.710924 1.501809 -1.205682 19 1 0 -2.960873 -0.134916 -1.914009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346802 0.000000 3 C 2.470010 1.473603 0.000000 4 C 2.875769 2.526314 1.487012 0.000000 5 C 2.438221 2.831740 2.526262 1.473493 0.000000 6 C 1.458037 2.437400 2.875153 2.469698 1.346997 7 H 1.088662 2.133472 3.470914 3.963021 3.393952 8 H 2.130074 1.090771 2.187929 3.498777 3.922422 9 H 3.442448 3.922027 3.497925 2.186825 1.090390 10 H 2.183454 3.392680 3.962473 3.471073 2.134194 11 S 3.935368 3.955132 3.777250 3.553319 3.525548 12 O 4.911024 4.814178 4.222459 3.659354 3.825202 13 O 3.755263 3.574106 3.707563 4.029658 4.174880 14 C 4.218700 3.780260 2.485759 1.343478 2.441385 15 H 4.919542 4.219803 2.770636 2.141091 3.452203 16 H 4.879070 4.664026 3.486712 2.137894 2.702842 17 C 3.675221 2.441661 1.343484 2.485625 3.780082 18 H 4.600910 3.452307 2.141103 2.770713 4.219728 19 H 4.043705 2.701578 2.136894 3.485967 4.662918 6 7 8 9 10 6 C 0.000000 7 H 2.184456 0.000000 8 H 3.441607 2.492567 0.000000 9 H 2.130887 4.306826 5.012646 0.000000 10 H 1.088789 2.458337 4.305100 2.494835 0.000000 11 S 3.718981 4.564878 4.595086 3.936399 4.252628 12 O 4.440350 5.692587 5.537798 3.951324 5.002768 13 O 4.061707 4.208061 3.901256 4.851021 4.667650 14 C 3.674974 5.305199 4.658404 2.635843 4.573107 15 H 4.600679 6.002801 4.924024 3.716400 5.560749 16 H 4.045162 5.937880 5.614210 2.436573 4.766088 17 C 4.218052 4.572703 2.637459 4.657239 5.304612 18 H 4.918989 5.560341 3.717727 4.922865 6.002492 19 H 4.877072 4.763687 2.436516 5.612353 5.935696 11 12 13 14 15 11 S 0.000000 12 O 1.406423 0.000000 13 O 1.406127 2.628502 0.000000 14 C 4.118658 3.745879 4.796999 0.000000 15 H 4.642817 4.170378 5.173848 1.080574 0.000000 16 H 4.484351 3.888186 5.400245 1.080290 1.800487 17 C 4.483239 4.763801 4.238805 2.941329 2.698775 18 H 4.863226 4.836168 4.803812 2.699153 2.079775 19 H 5.063757 5.499423 4.528772 4.021467 3.721840 16 17 18 19 16 H 0.000000 17 C 4.021498 0.000000 18 H 3.721786 1.080285 0.000000 19 H 5.101599 1.080176 1.800853 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1888965 0.7451133 0.6890836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0047191331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000493 -0.000081 0.000486 Rot= 1.000000 0.000008 0.000070 -0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129274050952E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.54D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.04D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.27D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.37D-09 Max=8.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068620 0.000006038 0.000086519 2 6 0.000011541 -0.000010145 0.000036892 3 6 -0.000046156 -0.000014938 0.000059045 4 6 -0.000100617 -0.000012811 0.000101915 5 6 -0.000221923 -0.000017971 0.000167498 6 6 -0.000203554 -0.000034250 0.000156436 7 1 -0.000002293 0.000002708 0.000007188 8 1 0.000014685 0.000007259 0.000007588 9 1 -0.000033488 -0.000008144 0.000009417 10 1 -0.000029558 -0.000000776 0.000010050 11 16 0.000319957 0.000024924 -0.000388798 12 8 0.000168739 -0.000003169 -0.000090395 13 8 0.000309956 0.000105018 -0.000286177 14 6 -0.000057192 -0.000012222 0.000045047 15 1 0.000010468 -0.000007890 0.000006819 16 1 -0.000010470 -0.000001465 0.000003440 17 6 -0.000053365 -0.000017149 0.000056140 18 1 -0.000008070 -0.000005440 0.000007033 19 1 -0.000000039 0.000000423 0.000004343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388798 RMS 0.000109204 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 26 Maximum DWI gradient std dev = 0.022271718 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.72912 # 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 -0.737106 -2.133425 0.810859 2 6 0 -1.499114 -1.548801 -0.133291 3 6 0 -1.743096 -0.095737 -0.156949 4 6 0 -1.111961 0.715779 0.917442 5 6 0 -0.294497 -0.002851 1.910661 6 6 0 -0.117936 -1.337389 1.863878 7 1 0 -0.557363 -3.207085 0.823206 8 1 0 -1.964869 -2.130577 -0.929786 9 1 0 0.157592 0.605412 2.694606 10 1 0 0.481047 -1.866616 2.603193 11 16 0 1.974800 0.233626 -0.817220 12 8 0 2.097761 1.622399 -0.632530 13 8 0 1.550686 -0.659226 -1.817270 14 6 0 -1.260290 2.048190 1.004682 15 1 0 -1.844018 2.633595 0.308831 16 1 0 -0.800111 2.648843 1.775696 17 6 0 -2.503336 0.443957 -1.124275 18 1 0 -2.717809 1.500036 -1.199908 19 1 0 -2.961612 -0.136001 -1.911937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346797 0.000000 3 C 2.469988 1.473595 0.000000 4 C 2.875732 2.526311 1.487012 0.000000 5 C 2.438198 2.831749 2.526277 1.473486 0.000000 6 C 1.458045 2.437424 2.875167 2.469681 1.346979 7 H 1.088672 2.133469 3.470901 3.962994 3.393932 8 H 2.130084 1.090777 2.187929 3.498777 3.922435 9 H 3.442414 3.922029 3.497941 2.186838 1.090385 10 H 2.183471 3.392697 3.962475 3.471051 2.134172 11 S 3.950696 3.963948 3.790407 3.573460 3.556257 12 O 4.921997 4.821127 4.234425 3.677865 3.851254 13 O 3.783426 3.595610 3.731378 4.056966 4.211056 14 C 4.218672 3.780260 2.485742 1.343478 2.441378 15 H 4.919529 4.219819 2.770630 2.141106 3.452205 16 H 4.879034 4.664017 3.486698 2.137894 2.702840 17 C 3.675216 2.441638 1.343486 2.485643 3.780138 18 H 4.600914 3.452289 2.141103 2.770735 4.219804 19 H 4.043730 2.701571 2.136911 3.485989 4.662991 6 7 8 9 10 6 C 0.000000 7 H 2.184459 0.000000 8 H 3.441638 2.492574 0.000000 9 H 2.130845 4.306790 5.012654 0.000000 10 H 1.088783 2.458354 4.305128 2.494775 0.000000 11 S 3.746454 4.576171 4.595989 3.971573 4.282702 12 O 4.461133 5.700243 5.538786 3.983510 5.025623 13 O 4.098177 4.231734 3.913008 4.888461 4.705573 14 C 3.674961 5.305183 4.658400 2.635876 4.573096 15 H 4.600678 6.002800 4.924034 3.716435 5.560748 16 H 4.045143 5.937850 5.614192 2.436637 4.766077 17 C 4.218103 4.572702 2.637422 4.657302 5.304650 18 H 4.919055 5.560351 3.717692 4.922959 6.002550 19 H 4.877152 4.763715 2.436483 5.612430 5.935767 11 12 13 14 15 11 S 0.000000 12 O 1.406385 0.000000 13 O 1.406114 2.628443 0.000000 14 C 4.132526 3.760088 4.816129 0.000000 15 H 4.648786 4.176877 5.185267 1.080576 0.000000 16 H 4.500735 3.905228 5.420237 1.080283 1.800463 17 C 4.493576 4.775001 4.258209 2.941290 2.698705 18 H 4.875533 4.850423 4.823235 2.699083 2.079606 19 H 5.069832 5.506915 4.543518 4.021425 3.721759 16 17 18 19 16 H 0.000000 17 C 4.021484 0.000000 18 H 3.721766 1.080288 0.000000 19 H 5.101577 1.080175 1.800845 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1874998 0.7384734 0.6840593 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6160106314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000482 -0.000078 0.000487 Rot= 1.000000 0.000007 0.000072 -0.000012 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129867182609E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.47D-07 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.01D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.23D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058062 0.000009619 0.000079805 2 6 0.000019631 -0.000008521 0.000032584 3 6 -0.000039462 -0.000013995 0.000054531 4 6 -0.000091656 -0.000011044 0.000096710 5 6 -0.000210854 -0.000015646 0.000157274 6 6 -0.000192272 -0.000033250 0.000144594 7 1 -0.000001246 0.000003409 0.000006811 8 1 0.000015903 0.000008383 0.000008654 9 1 -0.000033150 -0.000008713 0.000007010 10 1 -0.000028971 -0.000000475 0.000008028 11 16 0.000270964 0.000015110 -0.000360175 12 8 0.000162069 -0.000004627 -0.000087200 13 8 0.000291919 0.000102570 -0.000263797 14 6 -0.000049990 -0.000011711 0.000040635 15 1 0.000011451 -0.000008576 0.000007535 16 1 -0.000009900 -0.000001438 0.000002719 17 6 -0.000049034 -0.000015781 0.000053128 18 1 -0.000007621 -0.000006035 0.000006837 19 1 0.000000281 0.000000721 0.000004316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360175 RMS 0.000100686 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.026636484 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.03422 # 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 -0.741095 -2.133930 0.816178 2 6 0 -1.498024 -1.548922 -0.131805 3 6 0 -1.745973 -0.096503 -0.153266 4 6 0 -1.118954 0.714797 0.923695 5 6 0 -0.309349 -0.004649 1.922735 6 6 0 -0.131161 -1.338934 1.875368 7 1 0 -0.558960 -3.207211 0.827318 8 1 0 -1.957047 -2.129946 -0.932753 9 1 0 0.136102 0.602856 2.711051 10 1 0 0.462384 -1.868711 2.618657 11 16 0 1.982010 0.234441 -0.826286 12 8 0 2.106698 1.622435 -0.637183 13 8 0 1.565927 -0.654917 -1.832797 14 6 0 -1.263631 2.047810 1.007808 15 1 0 -1.840951 2.633935 0.307231 16 1 0 -0.806580 2.648279 1.780816 17 6 0 -2.506802 0.442703 -1.120404 18 1 0 -2.724933 1.498185 -1.193903 19 1 0 -2.962193 -0.137091 -1.909858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346792 0.000000 3 C 2.469962 1.473588 0.000000 4 C 2.875689 2.526302 1.487012 0.000000 5 C 2.438178 2.831760 2.526283 1.473480 0.000000 6 C 1.458054 2.437449 2.875171 2.469661 1.346963 7 H 1.088682 2.133467 3.470886 3.962957 3.393913 8 H 2.130098 1.090783 2.187931 3.498766 3.922449 9 H 3.442385 3.922034 3.497945 2.186855 1.090381 10 H 2.183491 3.392714 3.962464 3.471029 2.134152 11 S 3.965120 3.971565 3.802675 3.592932 3.586726 12 O 4.932795 4.827726 4.246410 3.696618 3.877868 13 O 3.811418 3.616686 3.755174 4.084477 4.247767 14 C 4.218616 3.780231 2.485725 1.343477 2.441380 15 H 4.919477 4.219792 2.770626 2.141121 3.452215 16 H 4.878970 4.663981 3.486684 2.137894 2.702853 17 C 3.675201 2.441624 1.343487 2.485658 3.780161 18 H 4.600902 3.452278 2.141102 2.770756 4.219833 19 H 4.043750 2.701579 2.136926 3.486010 4.663034 6 7 8 9 10 6 C 0.000000 7 H 2.184464 0.000000 8 H 3.441672 2.492589 0.000000 9 H 2.130808 4.306759 5.012663 0.000000 10 H 1.088778 2.458377 4.305160 2.494723 0.000000 11 S 3.773584 4.586492 4.595414 4.006976 4.312789 12 O 4.482258 5.707538 5.539111 4.016648 5.048997 13 O 4.135031 4.255064 3.923918 4.926758 4.744107 14 C 3.674940 5.305128 4.658353 2.635940 4.573085 15 H 4.600665 6.002747 4.923982 3.716500 5.560743 16 H 4.045120 5.937781 5.614131 2.436748 4.766073 17 C 4.218121 4.572699 2.637416 4.657320 5.304646 18 H 4.919077 5.560353 3.717685 4.922987 6.002549 19 H 4.877202 4.763748 2.436498 5.612464 5.935796 11 12 13 14 15 11 S 0.000000 12 O 1.406355 0.000000 13 O 1.406111 2.628357 0.000000 14 C 4.145648 3.774395 4.835305 0.000000 15 H 4.653758 4.183179 5.196449 1.080578 0.000000 16 H 4.516617 3.922533 5.440413 1.080278 1.800440 17 C 4.503256 4.786403 4.277778 2.941280 2.698702 18 H 4.887485 4.865186 4.843089 2.699078 2.079604 19 H 5.075166 5.514462 4.558284 4.021403 3.721727 16 17 18 19 16 H 0.000000 17 C 4.021492 0.000000 18 H 3.721794 1.080290 0.000000 19 H 5.101571 1.080176 1.800837 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861831 0.7320053 0.6791470 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2345087498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000470 -0.000075 0.000488 Rot= 1.000000 0.000006 0.000074 -0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130418130597E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.41D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.99D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.18D-08 Max=5.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=7.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048660 0.000012934 0.000073795 2 6 0.000026423 -0.000007108 0.000028982 3 6 -0.000033438 -0.000013239 0.000050282 4 6 -0.000083155 -0.000009397 0.000091743 5 6 -0.000200068 -0.000013501 0.000147129 6 6 -0.000181518 -0.000032489 0.000132951 7 1 -0.000000338 0.000004106 0.000006522 8 1 0.000016948 0.000009494 0.000009834 9 1 -0.000032790 -0.000009312 0.000004538 10 1 -0.000028401 -0.000000194 0.000006000 11 16 0.000226306 0.000006708 -0.000334282 12 8 0.000155464 -0.000006138 -0.000083866 13 8 0.000274874 0.000100493 -0.000241444 14 6 -0.000043203 -0.000011441 0.000036405 15 1 0.000012386 -0.000009305 0.000008306 16 1 -0.000009344 -0.000001421 0.000002012 17 6 -0.000044916 -0.000014533 0.000050179 18 1 -0.000007133 -0.000006661 0.000006621 19 1 0.000000561 0.000001006 0.000004295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334282 RMS 0.000092881 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.031713208 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.33932 # 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 -0.744707 -2.134350 0.821377 2 6 0 -1.496383 -1.548938 -0.130524 3 6 0 -1.748625 -0.097231 -0.149632 4 6 0 -1.125867 0.713842 0.929971 5 6 0 -0.324453 -0.006461 1.934974 6 6 0 -0.144503 -1.340471 1.886960 7 1 0 -0.559956 -3.207206 0.831210 8 1 0 -1.948307 -2.129143 -0.936097 9 1 0 0.113986 0.600233 2.727828 10 1 0 0.443366 -1.870837 2.634324 11 16 0 1.988543 0.235199 -0.835189 12 8 0 2.115924 1.622362 -0.641992 13 8 0 1.581256 -0.650594 -1.848424 14 6 0 -1.266696 2.047464 1.010870 15 1 0 -1.837323 2.634325 0.305438 16 1 0 -0.812878 2.647742 1.785922 17 6 0 -2.510213 0.441430 -1.116473 18 1 0 -2.732279 1.496251 -1.187683 19 1 0 -2.962617 -0.138191 -1.907772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346788 0.000000 3 C 2.469931 1.473582 0.000000 4 C 2.875634 2.526283 1.487014 0.000000 5 C 2.438159 2.831773 2.526279 1.473476 0.000000 6 C 1.458066 2.437474 2.875163 2.469637 1.346948 7 H 1.088692 2.133467 3.470869 3.962907 3.393896 8 H 2.130116 1.090789 2.187937 3.498740 3.922464 9 H 3.442362 3.922040 3.497935 2.186877 1.090378 10 H 2.183514 3.392732 3.962437 3.471005 2.134135 11 S 3.978647 3.977991 3.814043 3.611709 3.616927 12 O 4.943434 4.833995 4.258422 3.715600 3.905031 13 O 3.839202 3.637315 3.778917 4.112138 4.284943 14 C 4.218524 3.780165 2.485706 1.343475 2.441393 15 H 4.919376 4.219715 2.770623 2.141136 3.452233 16 H 4.878872 4.663911 3.486670 2.137892 2.702882 17 C 3.675175 2.441621 1.343486 2.485670 3.780143 18 H 4.600872 3.452275 2.141100 2.770773 4.219806 19 H 4.043763 2.701603 2.136939 3.486029 4.663042 6 7 8 9 10 6 C 0.000000 7 H 2.184471 0.000000 8 H 3.441709 2.492611 0.000000 9 H 2.130776 4.306734 5.012673 0.000000 10 H 1.088775 2.458406 4.305197 2.494679 0.000000 11 S 3.800358 4.595856 4.593374 4.042562 4.342866 12 O 4.503721 5.714490 5.538796 4.050702 5.072882 13 O 4.172202 4.278025 3.933988 4.965837 4.783181 14 C 3.674909 5.305028 4.658253 2.636040 4.573073 15 H 4.600636 6.002632 4.923856 3.716599 5.560731 16 H 4.045093 5.937665 5.614020 2.436915 4.766077 17 C 4.218100 4.572692 2.637446 4.657283 5.304591 18 H 4.919045 5.560344 3.717714 4.922936 6.002478 19 H 4.877216 4.763785 2.436569 5.612445 5.935774 11 12 13 14 15 11 S 0.000000 12 O 1.406332 0.000000 13 O 1.406115 2.628246 0.000000 14 C 4.157983 3.788771 4.854473 0.000000 15 H 4.657691 4.189255 5.207351 1.080580 0.000000 16 H 4.531948 3.940058 5.460712 1.080274 1.800417 17 C 4.512257 4.798008 4.297487 2.941303 2.698778 18 H 4.899048 4.880446 4.863343 2.699148 2.079800 19 H 5.079748 5.522076 4.573058 4.021406 3.721751 16 17 18 19 16 H 0.000000 17 C 4.021524 0.000000 18 H 3.721876 1.080293 0.000000 19 H 5.101586 1.080178 1.800829 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1849562 0.7257101 0.6743468 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8605719106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000457 -0.000073 0.000488 Rot= 1.000000 0.000005 0.000076 -0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130929624677E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.34D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.14D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040341 0.000016003 0.000068447 2 6 0.000032066 -0.000005892 0.000025989 3 6 -0.000028041 -0.000012648 0.000046292 4 6 -0.000075117 -0.000007852 0.000087035 5 6 -0.000189646 -0.000011521 0.000137147 6 6 -0.000171339 -0.000031950 0.000121579 7 1 0.000000444 0.000004799 0.000006313 8 1 0.000017839 0.000010592 0.000011107 9 1 -0.000032416 -0.000009935 0.000002018 10 1 -0.000027858 0.000000067 0.000003974 11 16 0.000186253 -0.000000111 -0.000311041 12 8 0.000148855 -0.000007834 -0.000080458 13 8 0.000258531 0.000098601 -0.000219231 14 6 -0.000036876 -0.000011407 0.000032400 15 1 0.000013276 -0.000010079 0.000009129 16 1 -0.000008808 -0.000001412 0.000001326 17 6 -0.000041016 -0.000013388 0.000047307 18 1 -0.000006614 -0.000007311 0.000006389 19 1 0.000000809 0.000001278 0.000004277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311041 RMS 0.000085768 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.037535436 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.64442 # 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 -0.747950 -2.134686 0.826457 2 6 0 -1.494202 -1.548850 -0.129438 3 6 0 -1.751050 -0.097924 -0.146049 4 6 0 -1.132688 0.712910 0.936260 5 6 0 -0.339803 -0.008295 1.947359 6 6 0 -0.157958 -1.342009 1.898636 7 1 0 -0.560367 -3.207074 0.834892 8 1 0 -1.938672 -2.128166 -0.939790 9 1 0 0.091260 0.597534 2.744901 10 1 0 0.423996 -1.873006 2.650164 11 16 0 1.994402 0.235917 -0.843939 12 8 0 2.125438 1.622188 -0.646948 13 8 0 1.596648 -0.646271 -1.864098 14 6 0 -1.269463 2.047146 1.013860 15 1 0 -1.833110 2.634758 0.303458 16 1 0 -0.818978 2.647224 1.791004 17 6 0 -2.513564 0.440135 -1.112491 18 1 0 -2.739825 1.494228 -1.181265 19 1 0 -2.962882 -0.139303 -1.905683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.469894 1.473578 0.000000 4 C 2.875567 2.526254 1.487016 0.000000 5 C 2.438143 2.831788 2.526263 1.473473 0.000000 6 C 1.458080 2.437501 2.875139 2.469607 1.346935 7 H 1.088703 2.133469 3.470848 3.962840 3.393879 8 H 2.130138 1.090794 2.187946 3.498698 3.922482 9 H 3.442343 3.922049 3.497907 2.186902 1.090375 10 H 2.183540 3.392749 3.962392 3.470979 2.134120 11 S 3.991301 3.983248 3.824515 3.629783 3.646848 12 O 4.953927 4.839948 4.270462 3.734799 3.932724 13 O 3.866730 3.657464 3.802559 4.139886 4.322506 14 C 4.218390 3.780056 2.485687 1.343471 2.441419 15 H 4.919218 4.219577 2.770622 2.141152 3.452261 16 H 4.878735 4.663803 3.486656 2.137889 2.702931 17 C 3.675134 2.441629 1.343483 2.485680 3.780080 18 H 4.600819 3.452281 2.141098 2.770787 4.219712 19 H 4.043768 2.701646 2.136951 3.486046 4.663007 6 7 8 9 10 6 C 0.000000 7 H 2.184480 0.000000 8 H 3.441751 2.492642 0.000000 9 H 2.130751 4.306715 5.012685 0.000000 10 H 1.088772 2.458439 4.305239 2.494645 0.000000 11 S 3.826778 4.604293 4.589897 4.078295 4.372927 12 O 4.525524 5.721117 5.537861 4.085638 5.097277 13 O 4.209616 4.300578 3.943202 5.005608 4.822712 14 C 3.674866 5.304873 4.658092 2.636180 4.573061 15 H 4.600587 6.002442 4.923643 3.716736 5.560710 16 H 4.045059 5.937494 5.613849 2.437146 4.766090 17 C 4.218033 4.572681 2.637517 4.657183 5.304475 18 H 4.918950 5.560321 3.717781 4.922792 6.002323 19 H 4.877186 4.763827 2.436705 5.612365 5.935690 11 12 13 14 15 11 S 0.000000 12 O 1.406316 0.000000 13 O 1.406126 2.628114 0.000000 14 C 4.169507 3.803187 4.873575 0.000000 15 H 4.660559 4.195077 5.217920 1.080582 0.000000 16 H 4.546695 3.957764 5.481070 1.080270 1.800393 17 C 4.520574 4.809815 4.317294 2.941366 2.698944 18 H 4.910198 4.896188 4.883953 2.699307 2.080227 19 H 5.083577 5.529762 4.587816 4.021437 3.721841 16 17 18 19 16 H 0.000000 17 C 4.021585 0.000000 18 H 3.722021 1.080295 0.000000 19 H 5.101622 1.080180 1.800822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838282 0.7195879 0.6696582 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4945333505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\3rd year\Transition States\Ex 3\Alt DA-exo\irc-alt-da-exo.chk" B after Tr= -0.000443 -0.000071 0.000487 Rot= 1.000000 0.000005 0.000077 -0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131404268426E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=4.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.28D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.10D-08 Max=5.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.16D-09 Max=7.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033037 0.000018850 0.000063701 2 6 0.000036674 -0.000004864 0.000023551 3 6 -0.000023228 -0.000012201 0.000042539 4 6 -0.000067564 -0.000006408 0.000082615 5 6 -0.000179647 -0.000009693 0.000127373 6 6 -0.000161740 -0.000031620 0.000110534 7 1 0.000001110 0.000005487 0.000006173 8 1 0.000018596 0.000011676 0.000012462 9 1 -0.000032031 -0.000010570 -0.000000511 10 1 -0.000027346 0.000000314 0.000001955 11 16 0.000150972 -0.000005205 -0.000290242 12 8 0.000142189 -0.000009766 -0.000077021 13 8 0.000242628 0.000096660 -0.000197368 14 6 -0.000031027 -0.000011588 0.000028637 15 1 0.000014120 -0.000010893 0.000010000 16 1 -0.000008305 -0.000001412 0.000000671 17 6 -0.000037325 -0.000012329 0.000044521 18 1 -0.000006067 -0.000007981 0.000006142 19 1 0.000001028 0.000001543 0.000004268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290242 RMS 0.000079305 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.044097183 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.94952 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001498 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.009535 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02268 -14.94952 2 -0.02263 -14.64442 3 -0.02258 -14.33932 4 -0.02252 -14.03422 5 -0.02246 -13.72912 6 -0.02240 -13.42402 7 -0.02233 -13.11892 8 -0.02226 -12.81381 9 -0.02218 -12.50871 10 -0.02209 -12.20361 11 -0.02200 -11.89851 12 -0.02191 -11.59340 13 -0.02180 -11.28830 14 -0.02169 -10.98320 15 -0.02157 -10.67810 16 -0.02144 -10.37300 17 -0.02131 -10.06790 18 -0.02116 -9.76280 19 -0.02100 -9.45769 20 -0.02083 -9.15259 21 -0.02064 -8.84748 22 -0.02044 -8.54237 23 -0.02022 -8.23726 24 -0.01998 -7.93215 25 -0.01972 -7.62704 26 -0.01944 -7.32193 27 -0.01913 -7.01683 28 -0.01879 -6.71173 29 -0.01843 -6.40664 30 -0.01803 -6.10156 31 -0.01759 -5.79648 32 -0.01711 -5.49140 33 -0.01659 -5.18631 34 -0.01602 -4.88123 35 -0.01539 -4.57614 36 -0.01471 -4.27104 37 -0.01396 -3.96593 38 -0.01313 -3.66082 39 -0.01224 -3.35571 40 -0.01126 -3.05059 41 -0.01020 -2.74548 42 -0.00905 -2.44037 43 -0.00783 -2.13527 44 -0.00653 -1.83018 45 -0.00517 -1.52511 46 -0.00379 -1.22005 47 -0.00245 -0.91501 48 -0.00125 -0.60999 49 -0.00036 -0.30499 50 0.00000 0.00000 51 -0.00046 0.30507 52 -0.00200 0.61011 53 -0.00471 0.91519 54 -0.00849 1.22027 55 -0.01302 1.52535 56 -0.01788 1.83039 57 -0.02264 2.13533 58 -0.02694 2.44002 59 -0.03056 2.74433 60 -0.03347 3.04843 61 -0.03575 3.35257 62 -0.03746 3.65641 63 -0.03871 3.95975 64 -0.03964 4.26330 65 -0.04035 4.56736 66 -0.04090 4.87175 67 -0.04131 5.17637 68 -0.04161 5.48114 69 -0.04180 5.78582 70 -0.04188 6.08683 -------------------------------------------------------------------------- Total number of points: 69 Total number of gradient calculations: 70 Total number of Hessian calculations: 70 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747950 -2.134686 0.826457 2 6 0 -1.494202 -1.548850 -0.129438 3 6 0 -1.751050 -0.097924 -0.146049 4 6 0 -1.132688 0.712910 0.936260 5 6 0 -0.339803 -0.008295 1.947359 6 6 0 -0.157958 -1.342009 1.898636 7 1 0 -0.560367 -3.207074 0.834892 8 1 0 -1.938672 -2.128166 -0.939790 9 1 0 0.091260 0.597534 2.744901 10 1 0 0.423996 -1.873006 2.650164 11 16 0 1.994402 0.235917 -0.843939 12 8 0 2.125438 1.622188 -0.646948 13 8 0 1.596648 -0.646271 -1.864098 14 6 0 -1.269463 2.047146 1.013860 15 1 0 -1.833110 2.634758 0.303458 16 1 0 -0.818978 2.647224 1.791004 17 6 0 -2.513564 0.440135 -1.112491 18 1 0 -2.739825 1.494228 -1.181265 19 1 0 -2.962882 -0.139303 -1.905683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.469894 1.473578 0.000000 4 C 2.875567 2.526254 1.487016 0.000000 5 C 2.438143 2.831788 2.526263 1.473473 0.000000 6 C 1.458080 2.437501 2.875139 2.469607 1.346935 7 H 1.088703 2.133469 3.470848 3.962840 3.393879 8 H 2.130138 1.090794 2.187946 3.498698 3.922482 9 H 3.442343 3.922049 3.497907 2.186902 1.090375 10 H 2.183540 3.392749 3.962392 3.470979 2.134120 11 S 3.991301 3.983248 3.824515 3.629783 3.646848 12 O 4.953927 4.839948 4.270462 3.734799 3.932724 13 O 3.866730 3.657464 3.802559 4.139886 4.322506 14 C 4.218390 3.780056 2.485687 1.343471 2.441419 15 H 4.919218 4.219577 2.770622 2.141152 3.452261 16 H 4.878735 4.663803 3.486656 2.137889 2.702931 17 C 3.675134 2.441629 1.343483 2.485680 3.780080 18 H 4.600819 3.452281 2.141098 2.770787 4.219712 19 H 4.043768 2.701646 2.136951 3.486046 4.663007 6 7 8 9 10 6 C 0.000000 7 H 2.184480 0.000000 8 H 3.441751 2.492642 0.000000 9 H 2.130751 4.306715 5.012685 0.000000 10 H 1.088772 2.458439 4.305239 2.494645 0.000000 11 S 3.826778 4.604293 4.589897 4.078295 4.372927 12 O 4.525524 5.721117 5.537861 4.085638 5.097277 13 O 4.209616 4.300578 3.943202 5.005608 4.822712 14 C 3.674866 5.304873 4.658092 2.636180 4.573061 15 H 4.600587 6.002442 4.923643 3.716736 5.560710 16 H 4.045059 5.937494 5.613849 2.437146 4.766090 17 C 4.218033 4.572681 2.637517 4.657183 5.304475 18 H 4.918950 5.560321 3.717781 4.922792 6.002323 19 H 4.877186 4.763827 2.436705 5.612365 5.935690 11 12 13 14 15 11 S 0.000000 12 O 1.406316 0.000000 13 O 1.406126 2.628114 0.000000 14 C 4.169507 3.803187 4.873575 0.000000 15 H 4.660559 4.195077 5.217920 1.080582 0.000000 16 H 4.546695 3.957764 5.481070 1.080270 1.800393 17 C 4.520574 4.809815 4.317294 2.941366 2.698944 18 H 4.910198 4.896188 4.883953 2.699307 2.080227 19 H 5.083577 5.529762 4.587816 4.021437 3.721841 16 17 18 19 16 H 0.000000 17 C 4.021585 0.000000 18 H 3.722021 1.080295 0.000000 19 H 5.101622 1.080180 1.800822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838282 0.7195879 0.6696582 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18791 -1.11979 -1.09016 -1.01293 -0.99034 Alpha occ. eigenvalues -- -0.90308 -0.83645 -0.76737 -0.73636 -0.71973 Alpha occ. eigenvalues -- -0.62902 -0.60539 -0.59213 -0.56052 -0.54537 Alpha occ. eigenvalues -- -0.54082 -0.52826 -0.52406 -0.50572 -0.49315 Alpha occ. eigenvalues -- -0.48686 -0.44855 -0.44073 -0.44007 -0.42680 Alpha occ. eigenvalues -- -0.40082 -0.39845 -0.35216 -0.31891 Alpha virt. eigenvalues -- -0.02848 -0.01374 0.01563 0.03732 0.03872 Alpha virt. eigenvalues -- 0.09392 0.11306 0.13991 0.14255 0.15367 Alpha virt. eigenvalues -- 0.16714 0.18830 0.19675 0.19810 0.21134 Alpha virt. eigenvalues -- 0.21482 0.21774 0.21930 0.22186 0.22398 Alpha virt. eigenvalues -- 0.22759 0.22830 0.23975 0.30626 0.31412 Alpha virt. eigenvalues -- 0.31741 0.32912 0.35496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.152307 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.152234 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.953013 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.960369 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.177492 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142632 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.850906 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846280 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847355 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853949 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.859349 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572102 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.569305 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.343637 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841098 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841907 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.352663 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841590 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841812 Mulliken charges: 1 1 C -0.152307 2 C -0.152234 3 C 0.046987 4 C 0.039631 5 C -0.177492 6 C -0.142632 7 H 0.149094 8 H 0.153720 9 H 0.152645 10 H 0.146051 11 S 1.140651 12 O -0.572102 13 O -0.569305 14 C -0.343637 15 H 0.158902 16 H 0.158093 17 C -0.352663 18 H 0.158410 19 H 0.158188 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003213 2 C 0.001486 3 C 0.046987 4 C 0.039631 5 C -0.024847 6 C 0.003418 11 S 1.140651 12 O -0.572102 13 O -0.569305 14 C -0.026642 17 C -0.036065 APT charges: 1 1 C -0.152307 2 C -0.152234 3 C 0.046987 4 C 0.039631 5 C -0.177492 6 C -0.142632 7 H 0.149094 8 H 0.153720 9 H 0.152645 10 H 0.146051 11 S 1.140651 12 O -0.572102 13 O -0.569305 14 C -0.343637 15 H 0.158902 16 H 0.158093 17 C -0.352663 18 H 0.158410 19 H 0.158188 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003213 2 C 0.001486 3 C 0.046987 4 C 0.039631 5 C -0.024847 6 C 0.003418 11 S 1.140651 12 O -0.572102 13 O -0.569305 14 C -0.026642 17 C -0.036065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3218 Y= -0.2597 Z= 1.5562 Tot= 1.6102 N-N= 3.274945333505D+02 E-N=-5.836352893495D+02 KE=-3.417624331887D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.981 -4.707 123.802 33.567 14.531 67.071 This type of calculation cannot be archived. TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 0 days 0 hours 3 minutes 56.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 10:22:41 2018.